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Compound Detail

CHEMBL4206033

BAY1436032
Phase I
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Phase I
C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206033
Name BAY1436032
Phase Phase I
Structure Type MOL
InChI Key RNMAUIMMNAHKQR-QFBILLFUSA-N

Known Names

Bay1436032
4
Targets
24
Activities
2
Assay Types
0
PK Parameters
9
Publications
1
Known Names
2
Indications
5
Mechanisms

Molecular Properties

489.5
MW (Da)
7.08
ALogP
5
HBA
2
HBD
76.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C26H30F3N3O3
MW 489.54
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.54

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor INHIBITOR Isocitrate dehydrogenase [NADP] cytoplasmic ✓ ✓
Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor INHIBITOR Isocitrate dehydrogenase [NADP] cytoplasmic ✓ ✓
Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor INHIBITOR Isocitrate dehydrogenase [NADP] cytoplasmic ✓ ✓
Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor INHIBITOR Isocitrate dehydrogenase [NADP] cytoplasmic ✓ ✓
Isocitrate dehydrogenase [NADP] cytoplasmic inhibitor INHIBITOR Isocitrate dehydrogenase [NADP] cytoplasmic ✓ ✓

Indications

Leukemia, Myeloid, Acute Neoplasms

Activity Summary

IC50 22 meas. best 7.89
Kd 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.89 7.5039 13.0 18
LN-229
CHEMBL4296459
 IC50 7.82 7.82 15.0 1
HCT-116
CHEMBL394
 IC50 7.33 7.33 47.0 1
HT-1080
CHEMBL614580
 IC50 6.87 6.87 135.0 1
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Kd 6.16 6.025 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 13.0 nM 7.89 Inhibition of human N-terminal TEV cleavable/strep tagged IDH1 R132H mutant expr... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of IDH1 R132C mutant (unknown origin) using alphaKG as substrate afte... 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Biochemical Assay: Compound 1 was not initially reported as having the greatest ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Biochemical Assay: Compound 1 was not initially reported as having the greatest ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 In Vitro Biochemical Assay: Please see paper. -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of full length human recombinant IDH1 R132C mutant expressed in Esche... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of full length human recombinant IDH1 R132H mutant expressed in Esche... 37235998
LN-229 IC50 = 15.0 nM 7.82 Antiproliferative activity against human LN-229 cells assessed as reduction in c... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of human recombinant IDH1 R132C mutant expressed in Escherichia coli 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of Sterp-II tagged recombinant human full length IDH1 R132C mutant ex... 38896992
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of Sterp-II tagged recombinant human full length IDH1 R132H mutant ex... 38896992
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate afte... 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 18.0 nM 7.75 Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escher... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 20.0 nM 7.7 Inhibition of IDH1 R132H in a Biochemical Assay: IDH1 R132H catalyzes the NADPH-... -
HCT-116 IC50 = 47.0 nM 7.33 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 37235998
HT-1080 IC50 = 135.0 nM 6.87 Antiproliferative activity against human HT-1080 cells assessed as cell growth i... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 140.0 nM 6.85 Biochemical Assay: The biochemical reactions were performed at 32° C. in 384-wel... -
Isocitrate dehydrogenase [NADP] cytoplasmic Kd = 700.0 nM 6.16 Binding affinity to recombinant wildtype IDH1 (unknown origin) expressed in Esch... 36952395

Literature References

PubMed DOI Target Context # Activities
36952395 10.1021/acs.jmedchem.3c00203 Isocitrate dehydrogenase [NADP] cytoplasmic 14
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP] cytoplasmic 7
29089260 10.1016/j.bmc.2017.10.009 Isocitrate dehydrogenase [NADP] cytoplasmic 2
38896992 10.1016/j.ejmech.2024.116610 Isocitrate dehydrogenase [NADP] cytoplasmic 2
29847930 10.1021/acs.jmedchem.8b00159 Isocitrate dehydrogenase [NADP] cytoplasmic 1
36952395 10.1021/acs.jmedchem.3c00203 Unchecked 1
37235998 10.1016/j.ejmech.2023.115464 LN-229 1
37235998 10.1016/j.ejmech.2023.115464 HCT-116 1
37235998 10.1016/j.ejmech.2023.115464 HT-1080 1

Data from ChEMBL 36 via Core Engine