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Compound Detail

CHEMBL4088963

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Cc1cc(Nc2ccc(O)c([N+](=O)[O-])c2)nc(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088963
Phase Preclinical
Structure Type MOL
InChI Key DPMCPGABBOYWTR-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
3.81
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O3
MW 322.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.56

Activity Summary

EC50 3 meas. best 7.66
IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 7.66 6.8733 22.0 3
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.0 7.0 98.8 1
Multidrug resistance-associated protein 1
CHEMBL3004
 IC50 4.8 4.8 15900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 22.0 nM 7.66 Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potenti... 28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 62.3 nM 7.21 Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potenti... 28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 98.8 nM 7.0 Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... 28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 1800.0 nM 5.75 Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus in... 28471656
Multidrug resistance-associated protein 1 IC50 = 15900.0 nM 4.8 Inhibition of ABCC1 in human H69AR cells assessed as reduction in calcein AM lev... 28471656

Literature References

PubMed DOI Target Context # Activities
28471656 10.1021/acs.jmedchem.7b00441 Broad substrate specificity ATP-binding cassette transporter ABCG2 7
28471656 10.1021/acs.jmedchem.7b00441 MDCK-II 4
28471656 10.1021/acs.jmedchem.7b00441 Multidrug resistance-associated protein 1 2
28471656 10.1021/acs.jmedchem.7b00441 ADMET 1

Data from ChEMBL 36 via Core Engine