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Compound Detail

CHEMBL1934203

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COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cccc(C)c4nc3OC)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934203
Phase Preclinical
Structure Type MOL
InChI Key SYUIEMKDUDIRRO-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
12
PK Parameters
12
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.32
ALogP
7
HBA
1
HBD
89.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O4
MW 437.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

IC50 11 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.85 7.85 14.0 1
OVCAR-3
CHEMBL614213
 IC50 7.75 7.75 18.0 1
Hs-578T
CHEMBL614645
 IC50 7.7 7.7 20.0 1
PC-3
CHEMBL390
 IC50 7.64 7.64 23.0 1
MKN-45
CHEMBL614354
 IC50 7.62 7.62 24.0 1
HeLa
CHEMBL399
 IC50 7.6 7.6 25.0 1
HCT-116
CHEMBL394
 IC50 7.58 7.58 26.0 1
A549
CHEMBL392
 IC50 7.55 7.55 28.0 1
PANC-1
CHEMBL614139
 IC50 7.55 7.55 28.0 1
HepG2
CHEMBL395
 IC50 7.48 7.48 33.0 1
SK-MEL-28
CHEMBL614919
 IC50 7.48 7.48 33.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 780.0 ng.hr.mL-1 Rattus norvegicus
AUC 1240.0 ng.hr.mL-1 Rattus norvegicus
AUC 1900.0 ng.hr.mL-1 Rattus norvegicus
AUC 4500.0 ng.hr.mL-1 Rattus norvegicus
CL 14.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 320.0 nM Rattus norvegicus
F 25.6 % Rattus norvegicus
MRT 9.4 hr Rattus norvegicus
MRT 11.2 hr Rattus norvegicus
T1/2 17.8 hr Rattus norvegicus
T1/2 24.1 hr Rattus norvegicus
Tmax 7.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Anticancer activity against human UMRC2 cells after 96 hrs by SRB assay 22226981
OVCAR-3 IC50 = 18.0 nM 7.75 Anticancer activity against human OVCAR3 cells after 96 hrs by SRB assay 22226981
Hs-578T IC50 = 20.0 nM 7.7 Anticancer activity against human Hs578T cells after 96 hrs by SRB assay 22226981
PC-3 IC50 = 23.0 nM 7.64 Anticancer activity against human PC3 cells after 96 hrs by SRB assay 22226981
MKN-45 IC50 = 24.0 nM 7.62 Anticancer activity against human MKN45 cells after 96 hrs by SRB assay 22226981
HeLa IC50 = 25.0 nM 7.6 Anticancer activity against human HeLa cells after 96 hrs by SRB assay 22226981
HCT-116 IC50 = 26.0 nM 7.58 Anticancer activity against human HCT116 cells after 96 hrs by SRB assay 22226981
PANC-1 IC50 = 28.0 nM 7.55 Anticancer activity against human PANC1 cells after 96 hrs by SRB assay 22226981
A549 IC50 = 28.0 nM 7.55 Anticancer activity against human A549 cells after 96 hrs by SRB assay 22226981
HepG2 IC50 = 33.0 nM 7.48 Anticancer activity against human HepG2 cells after 96 hrs by SRB assay 22226981
SK-MEL-28 IC50 = 33.0 nM 7.48 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