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Compound Detail

CHEMBL4088022

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N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088022
Phase Preclinical
Structure Type MOL
InChI Key IHEBYSXJXPXZKN-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.91
ALogP
4
HBA
1
HBD
61.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14N4
MW 322.37
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.67

Activity Summary

IC50 4 meas. best 7.16
EC50 2 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 7.39 7.335 41.0 2
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 7.16 7.135 69.9 4

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 = 41.0 nM 7.39 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assesse... 27148793
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 53.0 nM 7.28 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assesse... 27148793
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 69.9 nM 7.16 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu... 27148793
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 70.0 nM 7.16 Inhibition of ABCG2 (unknown origin) 32497962
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 71.4 nM 7.15 Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assesse... 28471656
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 84.5 nM 7.07 Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincu... 27148793

Literature References

PubMed DOI Target Context # Activities
27148793 10.1021/acs.jmedchem.6b00330 Broad substrate specificity ATP-binding cassette transporter ABCG2 5
28471656 10.1021/acs.jmedchem.7b00441 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
29547272 10.1021/acs.jmedchem.7b01012 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
27148793 10.1021/acs.jmedchem.6b00330 MDCK-II 2
27148793 10.1021/acs.jmedchem.6b00330 ADMET 1
32497962 10.1016/j.ejmech.2020.112458 Broad substrate specificity ATP-binding cassette transporter ABCG2 1

Data from ChEMBL 36 via Core Engine