Compound Detail

CHEMBL1253816

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COc1cc(-c2ncn(C)c2-c2ccc3c(Cl)cn(C)c3c2)cc(N)c1OC.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1253816
Phase	Preclinical
Structure Type	MOL
InChI Key	YGRWGPTXDAXRCX-UHFFFAOYSA-N
Parent Compound	CHEMBL1615758
Active Moiety	CHEMBL1615758

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.9

MW (Da)

4.50

ALogP

HBA

HBD

67.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 10.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	10.4	10.4	0.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.42	6.91	3.8	3
HT-29 CHEMBL384	IC50	7.85	7.85	14.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	0.04	nM	10.4	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	20731355
NON-PROTEIN TARGET	IC50	=	3.8	nM	8.42	Cytotoxicity against human multidrug-resistant MCF7/Topo cells after 72 hrs by M...	20731355
HT-29	IC50	=	14.0	nM	7.85	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	20731355
NON-PROTEIN TARGET	IC50	=	160.0	nM	6.8	Cytotoxicity against human vinblastine-resistant KBV1 cells after 72 hrs by MTT ...	20731355
NON-PROTEIN TARGET	IC50	=	3100.0	nM	5.51	Cytotoxicity against human 518A2 cells after 72 hrs by MTT assay	20731355

PubMed	DOI	Target Context	# Activities
20731355	10.1021/jm100345r	NON-PROTEIN TARGET	5
20731355	10.1021/jm100345r	HL-60	3
20731355	10.1021/jm100345r	518A2	2
20731355	10.1021/jm100345r	HT-29	1

Data from ChEMBL 36 via Core Engine