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Compound Detail

CHEMBL3770904

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COc1cc2c(c(OC)c1OC)-c1cc3c(ccn3C)cc1C(N=[N+]=[N-])CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770904
Phase Preclinical
Structure Type MOL
InChI Key UVOOHCWHKQZYQU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
5.17
ALogP
5
HBA
0
HBD
81.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O3
MW 378.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.71

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJAB
CHEMBL613536
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJAB IC50 = 50000.0 nM 4.3 Antiproliferative activity against human BJAB cells after 24 hrs by CASY cell co... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00320B BJAB 6

Data from ChEMBL 36 via Core Engine