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Compound Detail

CHEMBL4204700

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COc1ccc2ccn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204700
Phase Preclinical
Structure Type MOL
InChI Key SFNGNCYGXDYRGO-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
4.55
ALogP
5
HBA
1
HBD
50.5
PSA (Ų)
0.55
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 C24H25N3O2
MW 387.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.88

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW620/AD300
CHEMBL4630776
 IC50 7.0 7.0 100.0 1
SW-620
CHEMBL612262
 IC50 6.51 6.51 310.0 1
Unchecked
CHEMBL612545
 IC50 6.36 5.955 440.0 2
WM164
CHEMBL4630701
 IC50 6.16 6.16 700.0 1
A-375
CHEMBL613859
 IC50 6.1 6.1 800.0 1
M14
CHEMBL614317
 IC50 6.05 6.05 900.0 1
KB 3-1
CHEMBL614590
 IC50 5.89 5.89 1280.0 1
RPMI-7951
CHEMBL612447
 IC50 5.21 5.21 6200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 65.1 mL.min-1.kg-1 Mus musculus
CL 37.0 mL.min-1.kg-1 Rattus norvegicus
CL 7.4 mL.min-1.kg-1 Homo sapiens
T1/2 0.88 hr Mus musculus
T1/2 1.26 hr Rattus norvegicus
T1/2 2.8 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW620/AD300 IC50 = 100.0 nM 7.0 Cytotoxicity against human SW620/AD300 cells assessed as reduction in cell viabi... 29501942
SW-620 IC50 = 310.0 nM 6.51 Cytotoxicity against human SW620 cells assessed as reduction in cell viability a... 29501942
Unchecked IC50 = 440.0 nM 6.36 Cytotoxicity against human KB-C2 cells assessed as reduction in cell viability a... 29501942
WM164 IC50 = 700.0 nM 6.16 Growth inhibition of human WM164 cells after 72 hrs by MTS assay 29501942
A-375 IC50 = 800.0 nM 6.1 Growth inhibition of human A375 cells after 72 hrs by MTS assay 29501942
M14 IC50 = 900.0 nM 6.05 Growth inhibition of human M14 cells after 72 hrs by MTS assay 29501942
KB 3-1 IC50 = 1280.0 nM 5.89 Cytotoxicity against human KB-3-1 cells assessed as reduction in cell viability ... 29501942
Unchecked IC50 = 2800.0 nM 5.55 Growth inhibition of human M14/MDR1 cells after 72 hrs by MTS assay 29501942
RPMI-7951 IC50 = 6200.0 nM 5.21 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