Compound Detail

CHEMBL3318105

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COc1cc(C(=O)c2ccn(-c3cccc(NC(=N)N)c3)c2)cc(OC)c1OC.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3318105
Phase	Preclinical
Structure Type	MOL
InChI Key	RXQTZKHQRLOSEJ-UHFFFAOYSA-N
Parent Compound	CHEMBL3545554
Active Moiety	CHEMBL3545554

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

3.04

ALogP

HBA

HBD

111.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.41	7.5575	3.9	4
MCF7 CHEMBL387	IC50	7.7	7.7	20.0	1
K562 CHEMBL385	IC50	7.6	7.6	25.0	1
HepG2 CHEMBL395	IC50	7.3	7.3	49.5	1
Molecular identity unknown CHEMBL612546	IC50	6.17	6.17	682.0	1
RD CHEMBL614144	IC50	6.09	6.09	803.2	1
Tubulin CHEMBL2095182	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3.9	nM	8.41	Cytotoxicity against human PC3 cells assessed as growth inhibition after 48 hrs ...	25025991
NON-PROTEIN TARGET	IC50	=	14.0	nM	7.85	Cytotoxicity against human MESSA cells assessed as growth inhibition after 72 hr...	25025991
NON-PROTEIN TARGET	IC50	=	16.0	nM	7.8	Cytotoxicity against human MESSA/DX5 cells assessed as growth inhibition after 7...	25025991
MCF7	IC50	=	20.0	nM	7.7	Cytotoxicity against human MCF7 cells after 96 hrs by Giemsa staining-based ligh...	25025991
K562	IC50	=	25.0	nM	7.6	Cytotoxicity against human K562 cells assessed as growth inhibition after 96 hrs...	25025991
HepG2	IC50	=	49.5	nM	7.3	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr...	25025991
NON-PROTEIN TARGET	IC50	=	675.0	nM	6.17	Cytotoxicity against human D283 cells	25025991
Molecular identity unknown	IC50	=	682.0	nM	6.17	Inhibition of hedgehog signaling in mouse NIH/3T3 Shh-Light II cells after 48 hr...	25025991
RD	IC50	=	803.2	nM	6.09	Cytotoxicity against human RD cells assessed as growth inhibition after 48 hrs b...	25025991
Tubulin	IC50	=	1200.0	nM	5.92	Inhibition of tubulin (unknown origin) polymerization incubated 15 mins prior to...	25025991

PubMed	DOI	Target Context	# Activities
25025991	10.1021/jm500561a	RD	6
25025991	10.1021/jm500561a	HepG2	5
25025991	10.1021/jm500561a	Molecular identity unknown	5
25025991	10.1021/jm500561a	NON-PROTEIN TARGET	4
25025991	10.1021/jm500561a	K562	2
25025991	10.1021/jm500561a	Tubulin	2
25025991	10.1021/jm500561a	PC-3	1
25025991	10.1021/jm500561a	MCF7	1

Data from ChEMBL 36 via Core Engine