Compound 2369

Canonical SMILES:

C(=O)(Cn1nnc(c1)COc1ccc2CN(Cc2c1)CCCCOc1c(cc2C(C(=Nc2c1)N)(C)C)OCC1CC1)N1CCC(CC1)CCN1CCCC1

Publication	Name
Fagan Vincent, Johansson Catrine, Gileadi Carina, Monteiro Octovia, Dunford James E., Nibhani Reshma, Philpott Martin, Malzahn Jessica, Wells Graham, Faram Ruth, Cribbs Adam P., Halidi Nadia, Li Fengling, Chau Irene, Greschik Holger, Velupillai Srikannathasan, Allali-Hassani Abdellah, Bennett James, Christott Thomas, Giroud Charline, Lewis Andrew M., Huber Kilian V. M., Athanasou Nick, Bountra Chas, Jung Manfred, Schüle Roland, Vedadi Masoud, Arrowsmith Cheryl, Xiong Yan, Jin Jian, Fedorov Oleg, Farnie Gillian, Brennan Paul E., Oppermann Udo. . A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function Journal of Medicinal Chemistry.	38

Publication

Name

Biochemical tests	Cellular tests	PK tests	Cytotoxicity tests
5	0	0	1

PPI family	Best activity	Diseases	MMoA
SPIN1 / H3	5.89	cancer	Inhibition

Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
MW	≤ 500 g/mol	-	-
AlogP	≤ 5	-	≤ 3
HBA	≤ 10	-	-
HBD	≤ 5	-	-
(HBA + HBD)	-	≤ 12	-
TPSA	-	≤ 140 Å²	≥ 75 Å²
RB	-	≤ 10	-

Compound properties unavailable

Bibliographic ressources	Biochemical tests	Cellular tests	PK tests	Cytotoxicity tests
1	5	0	0	1

Bibliography	Name	Target	Competition	Assay type	Assay name	Activity type	Activity
10.1021/acs.jmedchem.9b00562	38	SPIN1 Q9Y657	Q5TEC6 Q5TEC6	Biochemical assay	AlphaLISA	pIC50 (half maximal inhibitory concentration, -log10)	5.47
10.1021/acs.jmedchem.9b00562	38	SPIN1 Q9Y657	Q5TEC6 Q5TEC6	Biochemical assay	Isothermal Titration Calorimetry	pKd (dissociation constant, -log10)	5.89
10.1021/acs.jmedchem.9b00562	38	SPIN1 Q9Y657	Q5TEC6 Q5TEC6	Biochemical assay	Fluorescence Polarization L3MBT1 BufferA	pKd (dissociation constant, -log10)	3.93
10.1021/acs.jmedchem.9b00562	38	SPIN1 Q9Y657	Q5TEC6 Q5TEC6	Biochemical assay	Fluorescence Polarization L3MBT1 BufferB	pKd (dissociation constant, -log10)	4.55
10.1021/acs.jmedchem.9b00562	38	SPIN1 Q9Y657	Q5TEC6 Q5TEC6	Biochemical assay	Fluorescence Polarization L3MBT3 BufferA	pKd (dissociation constant, -log10)	3.95

Bibliography	Name	Assay name	Cell line	Compound concentration (μM)	Toxicity
10.1021/acs.jmedchem.9b00562	38	Cell death	U2OS	3.000	no

Ta	Structure	Name	Drugbank ID