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Compound Detail

CHEMBL1545480

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Cc1cc(NC(=O)CCl)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1545480
Phase Preclinical
Structure Type MOL
InChI Key DXJICGSIRAJIDN-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

174.6
MW (Da)
1.16
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H7ClN2O2
MW 174.59
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -2.85

Activity Summary

IC50 6 meas. best 6.97
EC50 2 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.97 6.97 106.0 1
Unchecked
CHEMBL612545
 IC50 5.88 5.73 1310.0 2
MCF7
CHEMBL387
 IC50 4.98 4.98 10390.0 1
HepG2
CHEMBL395
 IC50 4.96 4.96 11100.0 1
HCT-116
CHEMBL394
 IC50 4.88 4.88 13070.0 1
BJ
CHEMBL614358
 EC50 4.74 4.74 18022.0 1
Unchecked
CHEMBL612545
 EC50 4.68 4.68 21082.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 106.0 nM 6.97 Inhibition of EGFR-TK (unknown origin) relative to control 33065442
Unchecked IC50 = 1310.0 nM 5.88 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 2630.0 nM 5.58 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
MCF7 IC50 = 10390.0 nM 4.98 Antitumor activity against human MCF7 cells assessed as inhibition of cell viabi... 33065442
HepG2 IC50 = 11100.0 nM 4.96 Antitumor activity against human HepG2 cells assessed as inhibition of cell viab... 33065442
HCT-116 IC50 = 13070.0 nM 4.88 Antitumor activity against human HCT-116 cells assessed as inhibition of cell vi... 33065442
BJ EC50 = 18022.0 nM 4.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 21082.0 nM 4.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
33065442 10.1016/j.bmc.2020.115674 Epidermal growth factor receptor 2
33065442 10.1016/j.bmc.2020.115674 HCT-116 1
33065442 10.1016/j.bmc.2020.115674 MCF7 1
33065442 10.1016/j.bmc.2020.115674 HepG2 1
33065442 10.1016/j.bmc.2020.115674 No relevant target 1

Data from ChEMBL 36 via Core Engine