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Compound Detail

CHEMBL4650286

M4344
Phase I
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Phase I
Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4650286
Name M4344
Phase Phase I
Structure Type MOL
InChI Key QAYHKBLKSXWOEO-UHFFFAOYSA-N

Known Names

Gartisertib M 4344 M-4344 M4344 VX-803
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
13
Publications
5
Known Names
3
Indications
1
Mechanisms

Molecular Properties

541.6
MW (Da)
1.00
ALogP
10
HBA
2
HBD
134.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C25H29F2N9O3
MW 541.56
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.42

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serine-protein kinase ATR inhibitor INHIBITOR Serine/threonine-protein kinase ATR ✓ ✓

Indications

Breast Neoplasms Neoplasms Ovarian Neoplasms

Activity Summary

IC50 7 meas. best 9.82
Ki 5 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 9.82 8.795 0.1 4
Serine/threonine-protein kinase ATR
CHEMBL5024
 Ki 8.54 6.74 2.9 5
LoVo
CHEMBL614721
 IC50 7.07 7.07 86.0 2
ATR/ATRIP
CHEMBL4106138
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ATR IC50 = 0.15 nM 9.82 Inhibition of ATR (unknown origin) 38325007
Serine/threonine-protein kinase ATR IC50 = 1.1 nM 8.96 Inhibition of ATR in gemcitabine-stimulated human LoVo cells assessed as decreas... 38299539
Serine/threonine-protein kinase ATR Ki = 2.9 nM 8.54 Inhibition of ATR (unknown origin) by Morrison equation based analysis 38299539
Serine/threonine-protein kinase ATR IC50 = 5.0 nM 8.3 Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphoryl... 38299539
Serine/threonine-protein kinase ATR IC50 = 8.0 nM 8.1 Inhibition of ATR (unknown origin)-driven CHK1 phosphorylation 35051747
LoVo IC50 = 86.0 nM 7.07 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 38955347
LoVo IC50 = 86.0 nM 7.07 Cytotoxicity against human LoVo cells assessed as reduction in cell viability in... 38299539
ATR/ATRIP IC50 = 160.0 nM 6.8 Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3... 38299539
Serine/threonine-protein kinase ATR Ki = 505.0 nM 6.3 Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinas... -
Serine/threonine-protein kinase ATR Ki = 505.0 nM 6.3 Inhibition Assay: Assays were carried out at 25° C. in the presence of 5 nM full... -
Serine/threonine-protein kinase ATR Ki = 505.0 nM 6.3 Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinas... -
Serine/threonine-protein kinase ATR Ki = 550.0 nM 6.26 Inhibition Assay: Table 5: Compounds were screened for their ability to inhibit ... -

Literature References

PubMed DOI Target Context # Activities
38299539 10.1021/acs.jmedchem.3c01917 Serine/threonine-protein kinase ATR 3
38325007 10.1016/j.ejmech.2024.116159 Unchecked 3
35051747 10.1016/j.ejmech.2022.114109 Serine/threonine-protein kinase ATR 2
38299539 10.1021/acs.jmedchem.3c01917 Unchecked 2
33135887 10.1021/acs.jmedchem.0c00766 Serine/threonine-protein kinase ATR 1
35793579 10.1016/j.ejmech.2022.114580 Serine/threonine-protein kinase ATR 1
38955347 10.1021/acs.jmedchem.4c00113 LoVo 1
38299539 10.1021/acs.jmedchem.3c01917 ATR/ATRIP 1
38299539 10.1021/acs.jmedchem.3c01917 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
38299539 10.1021/acs.jmedchem.3c01917 Glycogen synthase kinase-3 alpha 1
38299539 10.1021/acs.jmedchem.3c01917 Glycogen synthase kinase-3 beta 1
38299539 10.1021/acs.jmedchem.3c01917 LoVo 1
38325007 10.1016/j.ejmech.2024.116159 Serine/threonine-protein kinase ATR 1

Data from ChEMBL 36 via Core Engine