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Compound Detail

CHEMBL387187

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O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387187
Phase Preclinical
Structure Type MOL
InChI Key YOHYSYJDKVYCJI-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
5.33
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F3N5O
MW 413.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

IC50 11 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.4 7.74 4.0 4
HepG2
CHEMBL395
 IC50 7.54 7.54 28.5 1
MDA-MB-231
CHEMBL400
 IC50 7.34 7.34 45.3 1
B16-F10
CHEMBL612656
 IC50 7.22 7.22 60.7 1
SK-OV-3
CHEMBL614925
 IC50 7.2 7.2 63.2 1
A549
CHEMBL392
 IC50 7.08 7.08 84.1 1
HeLa
CHEMBL399
 IC50 7.08 7.08 83.4 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 5.12 5.12 7640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of EGFR L861Q mutant 18077363
Epidermal growth factor receptor IC50 = 21.0 nM 7.68 Inhibition of EGFR 17157005
Epidermal growth factor receptor IC50 = 21.0 nM 7.68 Inhibition of wild type EGFR 18077363
HepG2 IC50 = 28.5 nM 7.54 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36621138
MDA-MB-231 IC50 = 45.3 nM 7.34 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36621138
B16-F10 IC50 = 60.7 nM 7.22 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 36621138
Epidermal growth factor receptor IC50 = 63.0 nM 7.2 Inhibition of EGFR L858R mutant 18077363
SK-OV-3 IC50 = 63.2 nM 7.2 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 36621138
HeLa IC50 = 83.4 nM 7.08 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36621138
A549 IC50 = 84.1 nM 7.08 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36621138
Receptor tyrosine-protein kinase erbB-4 IC50 = 7640.0 nM 5.12 Inhibition of erbB4/Her4 18077363

Literature References

PubMed DOI Target Context # Activities
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
36621138 10.1016/j.ejmech.2022.115085 A549 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
18077363 10.1073/pnas.0708800104 Epidermal growth factor receptor 3
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin E 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2

Data from ChEMBL 36 via Core Engine