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Compound Detail

CHEMBL5274267

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CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n(C)c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274267
Phase Preclinical
Structure Type MOL
InChI Key CANNEHAOSZSHJR-CYBMUJFWSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

502.5
MW (Da)
4.14
ALogP
7
HBA
2
HBD
106.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29F3N6O2
MW 502.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 8.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H358
CHEMBL614135
 IC50 8.45 8.45 3.6 1
ASPC1
CHEMBL612588
 IC50 8.2 8.2 6.3 1
PANC-1
CHEMBL614139
 IC50 7.97 7.97 10.7 1
SW-620
CHEMBL612262
 IC50 7.77 7.77 16.9 1
MIA PaCa-2
CHEMBL614725
 IC50 7.56 7.56 27.7 1
Son of sevenless homolog 1
CHEMBL2079846
 IC50 7.02 7.02 95.4 2
A549
CHEMBL392
 IC50 6.94 6.94 115.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H358 IC50 = 3.56 nM 8.45 Antiproliferative activity against human NCI-H358 cells harboring KRAS G12C muta... 36793426
ASPC1 IC50 = 6.28 nM 8.2 Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... 36793426
PANC-1 IC50 = 10.7 nM 7.97 Antiproliferative activity against human PANC-1 cells harboring KRAS G12D mutant... 36793426
SW-620 IC50 = 16.9 nM 7.77 Antiproliferative activity against human SW620 cells harboring KRAS G12V mutant ... 36793426
MIA PaCa-2 IC50 = 27.7 nM 7.56 Antiproliferative activity against human MIA PaCa-2 cells harboring G12C mutant ... 36793426
Son of sevenless homolog 1 IC50 = 95.4 nM 7.02 Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D ac... 36793426
Son of sevenless homolog 1 IC50 = 95.4 nM 7.02 Inhibition of SOS1 (unknown origin) by HTRF assay 37778239
A549 IC50 = 115.0 nM 6.94 Antiproliferative activity against human A549 cells harboring KRAS G12S mutant a... 36793426

Literature References

PubMed DOI Target Context # Activities
36793426 10.1021/acsmedchemlett.2c00490 MIA PaCa-2 47
36793426 10.1021/acsmedchemlett.2c00490 ASPC1 46
36793426 10.1021/acsmedchemlett.2c00490 GTPase KRas 5
36793426 10.1021/acsmedchemlett.2c00490 Son of sevenless homolog 1 2
36793426 10.1021/acsmedchemlett.2c00490 Fibroblast growth factor receptor 1 1
36793426 10.1021/acsmedchemlett.2c00490 Epidermal growth factor receptor 1
36793426 10.1021/acsmedchemlett.2c00490 Receptor tyrosine-protein kinase erbB-2 1
36793426 10.1021/acsmedchemlett.2c00490 Platelet-derived growth factor receptor alpha 1
36793426 10.1021/acsmedchemlett.2c00490 Cyclin-dependent kinase 2 1
36793426 10.1021/acsmedchemlett.2c00490 Cyclin-dependent kinase 4 1
36793426 10.1021/acsmedchemlett.2c00490 NCI-H358 1
36793426 10.1021/acsmedchemlett.2c00490 PANC-1 1
36793426 10.1021/acsmedchemlett.2c00490 SW-620 1
36793426 10.1021/acsmedchemlett.2c00490 A549 1
36793426 10.1021/acsmedchemlett.2c00490 A-375 1
37778239 10.1016/j.ejmech.2023.115828 Son of sevenless homolog 1 1

Data from ChEMBL 36 via Core Engine