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Compound Detail

CHEMBL1934199

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COc1nc2cc(C)ccc2nc1NC(=O)N1CCN(c2cc(C)cc(C)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934199
Phase Preclinical
Structure Type MOL
InChI Key GRHIMNFJBMHXEQ-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
3.92
ALogP
5
HBA
1
HBD
70.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O2
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.51

Activity Summary

IC50 11 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.24 7.24 57.0 1
OVCAR-3
CHEMBL614213
 IC50 6.85 6.85 140.0 1
MKN-45
CHEMBL614354
 IC50 6.75 6.75 180.0 1
HepG2
CHEMBL395
 IC50 6.72 6.72 190.0 1
HCT-116
CHEMBL394
 IC50 6.7 6.7 200.0 1
A549
CHEMBL392
 IC50 6.68 6.68 210.0 1
HeLa
CHEMBL399
 IC50 6.66 6.66 220.0 1
PC-3
CHEMBL390
 IC50 6.6 6.6 250.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.6 6.6 250.0 1
PANC-1
CHEMBL614139
 IC50 6.55 6.55 280.0 1
Hs-578T
CHEMBL614645
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 57.0 nM 7.24 Anticancer activity against human UMRC2 cells after 96 hrs by SRB assay 22226981
OVCAR-3 IC50 = 140.0 nM 6.85 Anticancer activity against human OVCAR3 cells after 96 hrs by SRB assay 22226981
MKN-45 IC50 = 180.0 nM 6.75 Anticancer activity against human MKN45 cells after 96 hrs by SRB assay 22226981
HepG2 IC50 = 190.0 nM 6.72 Anticancer activity against human HepG2 cells after 96 hrs by SRB assay 22226981
HCT-116 IC50 = 200.0 nM 6.7 Anticancer activity against human HCT116 cells after 96 hrs by SRB assay 22226981
A549 IC50 = 210.0 nM 6.68 Anticancer activity against human A549 cells after 96 hrs by SRB assay 22226981
HeLa IC50 = 220.0 nM 6.66 Anticancer activity against human HeLa cells after 96 hrs by SRB assay 22226981
PC-3 IC50 = 250.0 nM 6.6 Anticancer activity against human PC3 cells after 96 hrs by SRB assay 22226981
SK-MEL-28 IC50 = 250.0 nM 6.6 Anticancer activity against human SK-MEL-28 cells after 96 hrs by SRB assay 22226981
PANC-1 IC50 = 280.0 nM 6.55 Anticancer activity against human PANC1 cells after 96 hrs by SRB assay 22226981
Hs-578T IC50 = 320.0 nM 6.5 Anticancer activity against human Hs578T cells after 96 hrs by SRB assay 22226981

Literature References

PubMed DOI Target Context # Activities
22226981 10.1016/j.bmc.2011.12.026 Hs-578T 1
22226981 10.1016/j.bmc.2011.12.026 NON-PROTEIN TARGET 1
22226981 10.1016/j.bmc.2011.12.026 PANC-1 1
22226981 10.1016/j.bmc.2011.12.026 A549 1
22226981 10.1016/j.bmc.2011.12.026 MKN-45 1
22226981 10.1016/j.bmc.2011.12.026 HepG2 1
22226981 10.1016/j.bmc.2011.12.026 HCT-116 1
22226981 10.1016/j.bmc.2011.12.026 PC-3 1
22226981 10.1016/j.bmc.2011.12.026 HeLa 1
22226981 10.1016/j.bmc.2011.12.026 SK-MEL-28 1
22226981 10.1016/j.bmc.2011.12.026 OVCAR-3 1

Data from ChEMBL 36 via Core Engine