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Compound Detail

CHEMBL329672

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Clc1cccc(Nc2ncnc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329672
Phase Preclinical
Structure Type MOL
InChI Key ZKKVUIPXPPDIRD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

255.7
MW (Da)
4.03
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.75
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 C14H10ClN3
MW 255.71
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.70

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acyl-CoA (8-3)-desaturase
CHEMBL5840
 IC50 7.96 7.96 11.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.64 7.6375 23.0 4
NCI-H1975
CHEMBL614348
 IC50 4.98 4.98 10380.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.66 4.66 22040.0 1
HepG2
CHEMBL395
 IC50 4.63 4.63 23470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acyl-CoA (8-3)-desaturase IC50 = 11.0 nM 7.96 Inhibition of liver delta-5 desaturase (unknown origin) 26235947
Epidermal growth factor receptor IC50 = 23.0 nM 7.64 Concentration needed to inhibit the phosphorylation of a 14-residue fragment of ... 10639288
Epidermal growth factor receptor IC50 = 23.0 nM 7.64 Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation... 7658435
Epidermal growth factor receptor IC50 = 23.0 nM 7.64 Concentration required to inhibit the phosphorylation of a 14-residue fragment o... 8568816
Epidermal growth factor receptor IC50 = 23.44 nM 7.63 Inhibition of EGFR 18271520
NCI-H1975 IC50 = 10380.0 nM 4.98 Antiproliferative activity against human NCI-H1975 cells over expressing EGFR af... 27118497
NON-PROTEIN TARGET IC50 = 22040.0 nM 4.66 Antiproliferative activity against human SMMC7721 cells over expressing EGFR aft... 27118497
HepG2 IC50 = 23470.0 nM 4.63 Antiproliferative activity against human HepG2 cells over expressing EGFR after ... 27118497

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
10639288 10.1021/jm9903949 Epidermal growth factor receptor 1
7658435 10.1021/jm00018a008 Epidermal growth factor receptor 1
8568816 10.1021/jm9503613 Epidermal growth factor receptor 1
18271520 10.1021/jm070654j Epidermal growth factor receptor 1
- 10.6019/CHEMBL3301361 No relevant target 1
26235947 10.1016/j.bmcl.2015.07.066 Acyl-CoA (8-3)-desaturase 1
27118497 10.1016/j.bmcl.2016.04.032 NON-PROTEIN TARGET 1
27118497 10.1016/j.bmcl.2016.04.032 HepG2 1
27118497 10.1016/j.bmcl.2016.04.032 NCI-H1975 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine