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Compound Detail

CHEMBL4202712

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Oc1c(CN2CCCC2)cc(Cn2ccc3ccc(Cl)cc32)c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202712
Phase Preclinical
Structure Type MOL
InChI Key YRKSAYOYSULZHI-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
5.19
ALogP
4
HBA
1
HBD
41.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22ClN3O
MW 391.90
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.15

Activity Summary

IC50 9 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW620/AD300
CHEMBL4630776
 IC50 7.3 7.3 50.0 1
SW-620
CHEMBL612262
 IC50 6.62 6.62 240.0 1
Unchecked
CHEMBL612545
 IC50 6.6 6.01 250.0 2
M14
CHEMBL614317
 IC50 6.1 6.1 800.0 1
WM164
CHEMBL4630701
 IC50 6.05 6.05 900.0 1
A-375
CHEMBL613859
 IC50 6.05 6.05 900.0 1
KB 3-1
CHEMBL614590
 IC50 5.77 5.77 1710.0 1
RPMI-7951
CHEMBL612447
 IC50 5.11 5.11 7700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 47.8 mL.min-1.kg-1 Mus musculus
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.9 mL.min-1.kg-1 Homo sapiens
T1/2 1.2 hr Mus musculus
T1/2 1.62 hr Rattus norvegicus
T1/2 3.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW620/AD300 IC50 = 50.0 nM 7.3 Cytotoxicity against human SW620/AD300 cells assessed as reduction in cell viabi... 29501942
SW-620 IC50 = 240.0 nM 6.62 Cytotoxicity against human SW620 cells assessed as reduction in cell viability a... 29501942
Unchecked IC50 = 250.0 nM 6.6 Cytotoxicity against human KB-C2 cells assessed as reduction in cell viability a... 29501942
M14 IC50 = 800.0 nM 6.1 Growth inhibition of human M14 cells after 72 hrs by MTS assay 29501942
WM164 IC50 = 900.0 nM 6.05 Growth inhibition of human WM164 cells after 72 hrs by MTS assay 29501942
A-375 IC50 = 900.0 nM 6.05 Growth inhibition of human A375 cells after 72 hrs by MTS assay 29501942
KB 3-1 IC50 = 1710.0 nM 5.77 Cytotoxicity against human KB-3-1 cells assessed as reduction in cell viability ... 29501942
Unchecked IC50 = 3800.0 nM 5.42 Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay 29501942
RPMI-7951 IC50 = 7700.0 nM 5.11 Growth inhibition of human RPMI7951 cells after 72 hrs by MTS assay 29501942

Literature References

PubMed DOI Target Context # Activities
29501942 10.1016/j.ejmech.2018.02.045 ADMET 6
29501942 10.1016/j.ejmech.2018.02.045 Unchecked 5
29501942 10.1016/j.ejmech.2018.02.045 A-375 4
29501942 10.1016/j.ejmech.2018.02.045 WM164 1
29501942 10.1016/j.ejmech.2018.02.045 RPMI-7951 1
29501942 10.1016/j.ejmech.2018.02.045 M14 1
29501942 10.1016/j.ejmech.2018.02.045 KB 3-1 1
29501942 10.1016/j.ejmech.2018.02.045 SW-620 1
29501942 10.1016/j.ejmech.2018.02.045 SW620/AD300 1
29501942 10.1016/j.ejmech.2018.02.045 Baculoviral IAP repeat-containing protein 5 1

Data from ChEMBL 36 via Core Engine