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Compound Detail

CHEMBL5428238

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N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428238
Phase Preclinical
Structure Type MOL
InChI Key FYNHHRPTHNSBEK-LDKIVBMGSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

640.1
MW (Da)
5.79
ALogP
9
HBA
2
HBD
103.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29ClF3N7OS
MW 640.14
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.65

Activity Summary

IC50 14 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.7 7.118 0.2 5
GTPase KRas
CHEMBL2189121
 IC50 9.01 8.5867 1.0 3
AGS
CHEMBL613860
 IC50 8.92 8.92 1.2 1
SK-LU-1
CHEMBL614913
 IC50 8.85 8.85 1.4 1
HPAC
CHEMBL612595
 IC50 8.47 8.47 3.4 1
LS-513
CHEMBL2366311
 IC50 8.12 8.12 7.5 1
HPAF-II
CHEMBL1075467
 IC50 7.85 7.85 14.2 1
ASPC1
CHEMBL612588
 IC50 7.82 7.82 15.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.2 nM 9.7 Antiproliferative activity against human GP2d cells assessed as reduction in cel... 37849557
GTPase KRas IC50 = 0.98 nM 9.01 Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unkno... 37849557
AGS IC50 = 1.2 nM 8.92 Antiproliferative activity against human AGS cells assessed as reduction in cell... 37849557
SK-LU-1 IC50 = 1.4 nM 8.85 Antiproliferative activity against human SK-LU-1 cells assessed as reduction in ... 37849557
HPAC IC50 = 3.4 nM 8.47 Antiproliferative activity against human HPAC cells assessed as reduction in cel... 37849557
GTPase KRas IC50 = 4.2 nM 8.38 Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as... 37849557
GTPase KRas IC50 = 4.3 nM 8.37 Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK... 37849557
LS-513 IC50 = 7.5 nM 8.12 Antiproliferative activity against human LS-513 cells assessed as reduction in c... 37849557
HPAF-II IC50 = 14.2 nM 7.85 Antiproliferative activity against human HPAF-II cells assessed as reduction in ... 37849557
ASPC1 IC50 = 15.1 nM 7.82 Antiproliferative activity against human ASPC1 cells assessed as reduction in ce... 37849557
Unchecked IC50 = 33.4 nM 7.48 Antiproliferative activity against RAS initiative G12D cells assessed as reducti... 37849557
Unchecked IC50 = 58.6 nM 7.23 Antiproliferative activity against human Panc 04.03 cells assessed as reduction ... 37849557
Unchecked IC50 = 1892.0 nM 5.72 Antiproliferative activity against human SNU-1033 cells assessed as reduction in... 37849557
Unchecked IC50 = 3435.0 nM 5.46 Antiproliferative activity against RAS initiative wild-type cells assessed as re... 37849557

Literature References

PubMed DOI Target Context # Activities
37849557 10.1021/acsmedchemlett.3c00245 Unchecked 6
37849557 10.1021/acsmedchemlett.3c00245 GTPase KRas 5
37849557 10.1021/acsmedchemlett.3c00245 LS-513 1
37849557 10.1021/acsmedchemlett.3c00245 ASPC1 1
37849557 10.1021/acsmedchemlett.3c00245 AGS 1
37849557 10.1021/acsmedchemlett.3c00245 SK-LU-1 1
37849557 10.1021/acsmedchemlett.3c00245 HPAC 1
37849557 10.1021/acsmedchemlett.3c00245 HPAF-II 1

Data from ChEMBL 36 via Core Engine