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Compound Detail

CHEMBL4778495

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CCc1ccc(CCC2CCc3nc(N)nc(N)c3N2C(=O)CCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778495
Phase Preclinical
Structure Type MOL
InChI Key BADSIGKKKLHTOX-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

373.9
MW (Da)
2.72
ALogP
5
HBA
2
HBD
98.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24ClN5O
MW 373.89
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.46

Activity Summary

IC50 9 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1299
CHEMBL612255
 IC50 6.8 6.8 160.0 1
HL-60
CHEMBL383
 IC50 6.28 6.28 530.0 1
HeLa
CHEMBL399
 IC50 6.07 6.07 850.0 1
HT-29
CHEMBL384
 IC50 5.52 5.52 3020.0 1
Methionine synthase
CHEMBL2150844
 IC50 5.35 5.0775 4460.0 4
A549
CHEMBL392
 IC50 5.21 5.21 6120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1299 IC50 = 160.0 nM 6.8 Antiproliferative activity against human H1299 cells assessed as reduction in ce... 32058237
HL-60 IC50 = 530.0 nM 6.28 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 32058237
HeLa IC50 = 850.0 nM 6.07 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 32058237
HT-29 IC50 = 3020.0 nM 5.52 Antiproliferative activity against human HT29 cells assessed as reduction in cel... 32058237
Methionine synthase IC50 = 4460.0 nM 5.35 Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 ... 32058237
A549 IC50 = 6120.0 nM 5.21 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32058237
Methionine synthase IC50 = 7640.0 nM 5.12 Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 ... 32058237
Methionine synthase IC50 = 12100.0 nM 4.92 Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 ... 32058237
Methionine synthase IC50 = 12100.0 nM 4.92 Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 ... 32058237

Literature References

PubMed DOI Target Context # Activities
32058237 10.1016/j.ejmech.2020.112113 HL-60 11
32058237 10.1016/j.ejmech.2020.112113 A549 6
32058237 10.1016/j.ejmech.2020.112113 Methionine synthase 4
32058237 10.1016/j.ejmech.2020.112113 NCI-H1299 1
32058237 10.1016/j.ejmech.2020.112113 HeLa 1
32058237 10.1016/j.ejmech.2020.112113 HT-29 1

Data from ChEMBL 36 via Core Engine