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Compound Detail

CHEMBL5408369

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

Basic Information

ChEMBL ID CHEMBL5408369
Phase Preclinical
Structure Type MOL
InChI Key KFVWCOMHUKVKIB-LDKIVBMGSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

673.7
MW (Da)
6.16
ALogP
9
HBA
2
HBD
103.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H29F6N7OS
MW 673.69
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.58

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 7.626 0.2 5
SK-LU-1
CHEMBL614913
 IC50 9.3 9.3 0.5 1
AGS
CHEMBL613860
 IC50 9.15 9.15 0.7 1
GTPase KRas
CHEMBL2189121
 IC50 9.07 8.72 0.9 3
HPAC
CHEMBL612595
 IC50 8.74 8.74 1.8 1
LS-513
CHEMBL2366311
 IC50 8.7 8.7 2.0 1
ASPC1
CHEMBL612588
 IC50 8.46 8.46 3.5 1
HPAF-II
CHEMBL1075467
 IC50 8.14 8.14 7.2 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
SK-LU-1 IC50 = 0.5 nM 9.3 Antiproliferative activity against human SK-LU-1 cells assessed as reduction in ... 37849557
AGS IC50 = 0.7 nM 9.15 Antiproliferative activity against human AGS cells assessed as reduction in cell... 37849557
GTPase KRas IC50 = 0.86 nM 9.07 Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unkno... 37849557
HPAC IC50 = 1.8 nM 8.74 Antiproliferative activity against human HPAC cells assessed as reduction in cel... 37849557
LS-513 IC50 = 2.0 nM 8.7 Antiproliferative activity against human LS-513 cells assessed as reduction in c... 37849557
GTPase KRas IC50 = 2.1 nM 8.68 Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK... 37849557
ASPC1 IC50 = 3.5 nM 8.46 Antiproliferative activity against human ASPC1 cells assessed as reduction in ce... 37849557
GTPase KRas IC50 = 3.9 nM 8.41 Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as... 37849557
Unchecked IC50 = 5.8 nM 8.24 Antiproliferative activity against RAS initiative G12D cells assessed as reducti... 37849557
HPAF-II IC50 = 7.2 nM 8.14 Antiproliferative activity against human HPAF-II cells assessed as reduction in ... 37849557
Unchecked IC50 = 10.6 nM 7.97 Antiproliferative activity against human Panc 04.03 cells assessed as reduction ... 37849557
Unchecked IC50 = 623.0 nM 6.21 Antiproliferative activity against human SNU-1033 cells assessed as reduction in... 37849557
Unchecked IC50 = 978.0 nM 6.01 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 ASPC1 4
37849557 10.1021/acsmedchemlett.3c00245 LS-513 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
37849557 10.1021/acsmedchemlett.3c00245 ADMET 1

Data from ChEMBL 36 via Core Engine