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Compound Detail

CHEMBL4858364

MRTX-1133
Phase I
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Phase I
C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858364
Name MRTX-1133
Phase Phase I
Structure Type MOL
InChI Key SCLLZBIBSFTLIN-IFMUVJFISA-N

Known Names

Mrtx-1133 Mrtx1133
9
Targets
18
Activities
2
Assay Types
1
PK Parameters
17
Publications
2
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 Small molecule
Chirality Racemic

Extended Properties

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

Activity Summary

IC50 17 meas. best 9.4
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GTPase KRas
CHEMBL2189121
 IC50 9.4 9.3 0.4 3
Unchecked
CHEMBL612545
 IC50 9.4 7.3233 0.4 6
Mitogen-activated protein kinase; ERK1/ERK2
CHEMBL1907606
 IC50 8.64 8.64 2.3 1
SK-LU-1
CHEMBL614913
 IC50 8.57 8.57 2.7 1
AGS
CHEMBL613860
 IC50 8.49 8.355 3.2 2
HPAC
CHEMBL612595
 IC50 8.38 8.38 4.2 1
LS-513
CHEMBL2366311
 IC50 8.09 8.09 8.1 1
ASPC1
CHEMBL612588
 IC50 7.96 7.96 11.0 1
HPAF-II
CHEMBL1075467
 IC50 7.83 7.83 14.9 1

Pharmacokinetic Data

Parameter Value Units Species
F 0.66 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.4 nM 9.4 Antiproliferative activity against human GP2d cells assessed as reduction in cel... 37849557
GTPase KRas IC50 = 0.4 nM 9.4 KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... -
GTPase KRas IC50 = 0.4 nM 9.4 Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombina... 34795853
GTPase KRas IC50 = 0.8 nM 9.1 KRas G12D Binding Assay: Table 2: The ability of a compound to bind to KRAS G12D... -
Unchecked IC50 = 2.0 nM 8.7 Inhibition of ERK phosphorylation in human AGS cells 35167298
Mitogen-activated protein kinase; ERK1/ERK2 IC50 = 2.3 nM 8.64 Inhibition of ERK1/2 phosphorylation in human PANC-1 cells incubated for 3 hrs 37583832
SK-LU-1 IC50 = 2.7 nM 8.57 Antiproliferative activity against human SK-LU-1 cells assessed as reduction in ... 37849557
AGS IC50 = 3.2 nM 8.49 Antiproliferative activity against human AGS cells assessed as reduction in cell... 37849557
HPAC IC50 = 4.2 nM 8.38 Antiproliferative activity against human HPAC cells assessed as reduction in cel... 37849557
AGS IC50 = 6.0 nM 8.22 Antiproliferative activity against human AGS cells assessed as reduction of cell... 35167298
LS-513 IC50 = 8.1 nM 8.09 Antiproliferative activity against human LS-513 cells assessed as reduction in c... 37849557
ASPC1 IC50 = 11.0 nM 7.96 Antiproliferative activity against human ASPC1 cells assessed as reduction in ce... 37849557
HPAF-II IC50 = 14.9 nM 7.83 Antiproliferative activity against human HPAF-II cells assessed as reduction in ... 37849557
Unchecked IC50 = 16.4 nM 7.79 Antiproliferative activity against RAS initiative G12D cells assessed as reducti... 37849557
Unchecked IC50 = 27.6 nM 7.56 Antiproliferative activity against human Panc 04.03 cells assessed as reduction ... 37849557
Unchecked IC50 = 4981.0 nM 5.3 Antiproliferative activity against human SNU-1033 cells assessed as reduction in... 37849557
Unchecked IC50 = 6468.0 nM 5.19 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 ASPC1 4
35167298 10.1021/acs.jmedchem.2c00099 Unchecked 2
37583832 10.1021/acsmedchemlett.3c00277 ADMET 2
35167298 10.1021/acs.jmedchem.2c00099 GTPase KRas 1
37077379 10.1021/acsmedchemlett.3c00075 SOS1-KRAS 1
37077379 10.1021/acsmedchemlett.3c00075 GTPase KRas 1
37583832 10.1021/acsmedchemlett.3c00277 Mitogen-activated protein kinase; ERK1/ERK2 1
35167298 10.1021/acs.jmedchem.2c00099 MKN-1 1
35167298 10.1021/acs.jmedchem.2c00099 AGS 1
37849557 10.1021/acsmedchemlett.3c00245 LS-513 1
34795853 10.1021/acsmedchemlett.1c00545 GTPase KRas 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