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Compound Detail

CHEMBL1499652

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Cc1cc(C)c2cc(CN(Cc3cccnc3)C(=O)c3ccc(F)cc3)c(Cl)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1499652
Phase Preclinical
Structure Type MOL
InChI Key BJBBWOZIFTXFML-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
5.88
ALogP
3
HBA
0
HBD
46.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21ClFN3O
MW 433.91
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.83

Activity Summary

EC50 2 meas. best 5.97
IC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.38 6.38 416.0 1
Unchecked
CHEMBL612545
 EC50 5.97 5.63 1076.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 416.0 nM 6.38 PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ... -
Unchecked EC50 = 1076.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 5073.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2095176 Mycobacterium tuberculosis variant bovis BCG 1

Data from ChEMBL 36 via Core Engine