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Compound Detail

CHEMBL1234429

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O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1234429
Phase Preclinical
Structure Type MOL
InChI Key GCWCGSPBENFEPE-VWLOTQADSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

516.5
MW (Da)
3.89
ALogP
5
HBA
3
HBD
109.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22F2N4O4
MW 516.50
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.61

Activity Summary

IC50 7 meas. best 5.75
EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 EC50 9.0 9.0 1.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.75 5.75 1760.0 1
TC-32
CHEMBL4296499
 IC50 4.86 4.86 13900.0 1
NCI-H69
CHEMBL614805
 IC50 4.86 4.86 13900.0 1
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36230.0 1
NRK-49F
CHEMBL614203
 IC50 4.39 4.39 40390.0 1
HFL1
CHEMBL612547
 IC50 4.19 4.19 64790.0 1
BEAS-2B
CHEMBL4296403
 IC50 4.02 4.02 96360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-phosphoinositide-dependent protein kinase 1 EC50 = 1.0 nM 9.0 Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PK... 22040023
Serine/threonine-protein kinase mTOR IC50 = 1760.0 nM 5.75 Inhibition of mTOR (unknown origin) 36462440
NCI-H69 IC50 = 13900.0 nM 4.86 Cytotoxicity against human NCI-H69 cells measured after 72 hrs by MTT assay 34624821
TC-32 IC50 = 13900.0 nM 4.86 Cytotoxicity against human TC-32 cells measured after 72 hrs by MTT assay 34624821
Unchecked IC50 = 36230.0 nM 4.44 Antiproliferative against rat HSC-T6 cells measured after 48 hrs by CCK8 assay 36603508
NRK-49F IC50 = 40390.0 nM 4.39 Antiproliferative against rat NRK-49F cells measured after 48 hrs by CCK8 assay 36603508
HFL1 IC50 = 64790.0 nM 4.19 Antiproliferative against HLF1 cells measured after 48 hrs by CCK8 assay 36603508
BEAS-2B IC50 = 96360.0 nM 4.02 Antiproliferative against human BEAS-2B cells measured after 48 hrs by CCK8 assa... 36603508

Literature References

PubMed DOI Target Context # Activities
23448267 10.1021/jm4000227 NON-PROTEIN TARGET 3
34624821 10.1016/j.ejmech.2021.113895 NCI-H69 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
34624821 10.1016/j.ejmech.2021.113895 TC-32 2
34624821 10.1016/j.ejmech.2021.113895 Unchecked 2
23448267 10.1021/jm4000227 NCI-H446 1
36603508 10.1016/j.ejmech.2022.115057 BEAS-2B 1
23448267 10.1021/jm4000227 MDA-MB-231 1
23448267 10.1021/jm4000227 UMC-11 1
23448267 10.1021/jm4000227 T47D 1
23448267 10.1021/jm4000227 LNCaP 1
23448267 10.1021/jm4000227 BT-474 1
22040023 10.1021/jm201019k 3-phosphoinositide-dependent protein kinase 1 1
23448267 10.1021/jm4000227 PC-3 1
23448267 10.1021/jm4000227 A549 1
23448267 10.1021/jm4000227 A-427 1
23448267 10.1021/jm4000227 NCI-H1437 1
23448267 10.1021/jm4000227 LS-513 1
23448267 10.1021/jm4000227 HCT-116 1
23448267 10.1021/jm4000227 MCF7 1

Data from ChEMBL 36 via Core Engine