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Compound Detail

CHEMBL5081048

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C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081048
Phase Preclinical
Structure Type MOL
InChI Key SCLLZBIBSFTLIN-INOGPEIASA-N
4
Targets
9
Activities
2
Assay Types
9
PK Parameters
13
Publications
0
Known Names

Molecular Properties

600.6
MW (Da)
4.71
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C33H31F3N6O2
MW 600.65
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.19

Activity Summary

IC50 8 meas. best 8.91
Kd 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.91 8.91 1.2 1
AGS
CHEMBL613860
 IC50 8.85 8.535 1.4 2
GTPase KRas
CHEMBL2189121
 IC50 8.82 8.395 1.5 4
ASPC1
CHEMBL612588
 IC50 8.1 8.1 7.9 1
Unchecked
CHEMBL612545
 Kd 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 188.0 ng.hr.mL-1 Rattus norvegicus
CL 91.7 mL.min-1.kg-1 Rattus norvegicus
CL 8.0 mL.min-1.g-1 Rattus norvegicus
CL 40.6 mL.min-1.g-1 Macaca mulatta
CL 16.8 mL.min-1.g-1 Canis lupus familiaris
T1/2 1.1 hr Rattus norvegicus
T1/2 173.0 hr Rattus norvegicus
T1/2 34.1 hr Macaca mulatta
T1/2 82.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.24 nM 8.91 Inhibition of recombinant human His6-tagged KRAS4B G12D mutant incubated for 1 h... 37921024
AGS IC50 = 1.4 nM 8.85 Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... 37921024
GTPase KRas IC50 = 1.5 nM 8.82 Inhibition of KRAS G12D mutant (unknown origin) preincubated for 15 mins followe... 38197882
GTPase KRas IC50 = 2.0 nM 8.7 Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK p... 34889605
GTPase KRas IC50 = 5.0 nM 8.3 Inhibition of human GDP-bound KRAS G12D mutant assessed as inhibition of SOS1-ca... 34889605
AGS IC50 = 6.0 nM 8.22 Cytotoxicity against human AGS cells harboring KRAS G12D mutant assessed as redu... 34889605
ASPC1 IC50 = 7.9 nM 8.1 Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... 37921024
GTPase KRas IC50 = 17.21 nM 7.76 Inhibition of recombinant human GTP-bound KRAS wild type (1 to 169 residues) inc... 37921024
Unchecked Kd = 200.0 nM 6.7 Binding affinity to human AviTEV6His-tagged KRAS isoform 4B G12D mutant (1 to 16... 34889605

Literature References

PubMed DOI Target Context # Activities
37921024 10.1021/acs.jmedchem.3c01724 ADMET 12
34889605 10.1021/acs.jmedchem.1c01688 Unchecked 7
37921024 10.1021/acs.jmedchem.3c01724 ASPC1 4
37921024 10.1021/acs.jmedchem.3c01724 AGS 3
34889605 10.1021/acs.jmedchem.1c01688 GTPase KRas 2
34889605 10.1021/acs.jmedchem.1c01688 ADMET 1
34889605 10.1021/acs.jmedchem.1c01688 AGS 1
34889605 10.1021/acs.jmedchem.1c01688 MKN-1 1
37921024 10.1021/acs.jmedchem.3c01724 A549 1
37921024 10.1021/acs.jmedchem.3c01724 NCI-H1299 1
37921024 10.1021/acs.jmedchem.3c01724 Unchecked 1
37921024 10.1021/acs.jmedchem.3c01724 GTPase KRas 1
38197882 10.1021/acs.jmedchem.3c01622 GTPase KRas 1

Data from ChEMBL 36 via Core Engine