Compound Detail

CHEMBL303482

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Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(O)ccc3n(C)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL303482
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDUZYDDAHVZGCI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.5

MW (Da)

3.19

ALogP

HBA

HBD

70.4

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	8.39	8.135	4.1	2
B16 CHEMBL381	IC50	8.27	8.27	5.4	1
MC-38 CHEMBL612821	IC50	8.16	8.16	6.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	4.1	nM	8.39	In vitro cytotoxicity against L1210 (murine leukemia) cells.	8057291
B16	IC50	=	5.4	nM	8.27	Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay	10377224
MC-38	IC50	=	6.9	nM	8.16	Tested for cytotoxicity against C38 cell lines measured by MAT assay	8057291
L1210	IC50	=	13.1	nM	7.88	Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay	10377224

PubMed	DOI	Target Context	# Activities
8057291	10.1021/jm00041a024	Mus musculus	8
10377224	10.1021/jm981093m	Mus musculus	6
8057291	10.1021/jm00041a024	L1210	1
8057291	10.1021/jm00041a024	MC-38	1
10377224	10.1021/jm981093m	L1210	1
10377224	10.1021/jm981093m	B16	1

Data from ChEMBL 36 via Core Engine