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Compound Detail

CHEMBL1934204

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COc1nc2c(OC)cccc2nc1NC(=O)N1CCN(c2cc(C)cc(C)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934204
Phase Preclinical
Structure Type MOL
InChI Key VRTFFFGCJNTVNM-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
12
PK Parameters
12
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.62
ALogP
6
HBA
1
HBD
79.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O3
MW 421.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

IC50 11 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.35 7.35 45.0 1
Hs-578T
CHEMBL614645
 IC50 7.32 7.32 48.0 1
OVCAR-3
CHEMBL614213
 IC50 7.28 7.28 53.0 1
PC-3
CHEMBL390
 IC50 7.23 7.23 59.0 1
HepG2
CHEMBL395
 IC50 7.21 7.21 62.0 1
PANC-1
CHEMBL614139
 IC50 7.2 7.2 63.0 1
HeLa
CHEMBL399
 IC50 7.19 7.19 65.0 1
MKN-45
CHEMBL614354
 IC50 7.19 7.19 64.0 1
A549
CHEMBL392
 IC50 7.17 7.17 68.0 1
HCT-116
CHEMBL394
 IC50 7.17 7.17 68.0 1
SK-MEL-28
CHEMBL614919
 IC50 7.16 7.16 69.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1310.0 ng.hr.mL-1 Rattus norvegicus
AUC 1360.0 ng.hr.mL-1 Rattus norvegicus
AUC 3010.0 ng.hr.mL-1 Rattus norvegicus
AUC 4070.0 ng.hr.mL-1 Rattus norvegicus
CL 31.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 498.22 nM Rattus norvegicus
F 57.6 % Rattus norvegicus
MRT 2.9 hr Rattus norvegicus
MRT 8.9 hr Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus
T1/2 6.5 hr Rattus norvegicus
Tmax 9.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 45.0 nM 7.35 Anticancer activity against human UMRC2 cells after 96 hrs by SRB assay 22226981
Hs-578T IC50 = 48.0 nM 7.32 Anticancer activity against human Hs578T cells after 96 hrs by SRB assay 22226981
OVCAR-3 IC50 = 53.0 nM 7.28 Anticancer activity against human OVCAR3 cells after 96 hrs by SRB assay 22226981
PC-3 IC50 = 59.0 nM 7.23 Anticancer activity against human PC3 cells after 96 hrs by SRB assay 22226981
HepG2 IC50 = 62.0 nM 7.21 Anticancer activity against human HepG2 cells after 96 hrs by SRB assay 22226981
PANC-1 IC50 = 63.0 nM 7.2 Anticancer activity against human PANC1 cells after 96 hrs by SRB assay 22226981
MKN-45 IC50 = 64.0 nM 7.19 Anticancer activity against human MKN45 cells after 96 hrs by SRB assay 22226981
HeLa IC50 = 65.0 nM 7.19 Anticancer activity against human HeLa cells after 96 hrs by SRB assay 22226981
A549 IC50 = 68.0 nM 7.17 Anticancer activity against human A549 cells after 96 hrs by SRB assay 22226981
HCT-116 IC50 = 68.0 nM 7.17 Anticancer activity against human HCT116 cells after 96 hrs by SRB assay 22226981
SK-MEL-28 IC50 = 69.0 nM 7.16 Anticancer activity against human SK-MEL-28 cells after 96 hrs by SRB assay 22226981

Literature References

PubMed DOI Target Context # Activities
22226981 10.1016/j.bmc.2011.12.026 Rattus norvegicus 13
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