Compound Detail

CHEMBL125750

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COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3ncn2c31

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125750
Phase	Preclinical
Structure Type	MOL
InChI Key	NJTQMNXHSDDMHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

2.42

ALogP

HBA

HBD

58.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	9.29	8.985	0.5	2
Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959	IC50	7.23	6.365	59.0	2
L1210 CHEMBL386	IC50	5.78	5.78	1650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	0.51	nM	9.29	Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay	21859103
HCT-116	IC50	=	2.1	nM	8.68	Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay	21859103
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	59.0	nM	7.23	Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectroph...	21859103
L1210	IC50	=	1650.0	nM	5.78	In vitro inhibitory activity against murine L1210 leukemia	1732555
Ribosyldihydronicotinamide dehydrogenase [quinone]	IC50	=	3200.0	nM	5.5	Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectroph...	21859103

PubMed	DOI	Target Context	# Activities
21859103	10.1021/jm200416e	Ribosyldihydronicotinamide dehydrogenase [quinone]	3
1732555	10.1021/jm00080a026	L1210	2
1732555	10.1021/jm00080a026	Mus musculus	2
21859103	10.1021/jm200416e	HCT-116	2
21859103	10.1021/jm200416e	ADMET	1
21859103	10.1021/jm200416e	Nucleic Acid	1

Data from ChEMBL 36 via Core Engine