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Compound Detail

CHEMBL5402907

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COc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402907
Phase Preclinical
Structure Type MOL
InChI Key JWIRSMDIIXNJAU-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
13
PK Parameters
7
Publications
0
Known Names

Molecular Properties

389.3
MW (Da)
4.27
ALogP
5
HBA
0
HBD
41.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18Cl2N4O
MW 389.29
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.54

Activity Summary

IC50 4 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 7.36 7.36 44.0 1
GCT
CHEMBL1075448
 IC50 7.31 7.31 49.0 1
RD
CHEMBL614144
 IC50 7.21 7.21 61.0 1
MCF7
CHEMBL387
 IC50 4.95 4.95 11150.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 371.33 ng.hr.mL-1 Mus musculus
AUC 208.33 ng.hr.mL-1 Mus musculus
AUC 534.33 ng.hr.mL-1 Mus musculus
AUC 211.33 ng.hr.mL-1 Mus musculus
CL 805.3 mL.min-1.g-1 Mus musculus
Cmax 506.05 nM Mus musculus
Cmax 397.39 nM Mus musculus
F 25.0 % Mus musculus
T1/2 4.68 hr Mus musculus
T1/2 0.59 hr Mus musculus
T1/2 0.02833 hr Mus musculus
Tmax 0.67 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 44.0 nM 7.36 Antiproliferative activity against human HT-1080 cells assessed as inhibition of... 36001933
GCT IC50 = 49.0 nM 7.31 Antiproliferative activity against human GCT cells assessed as inhibition of cel... 36001933
RD IC50 = 61.0 nM 7.21 Antiproliferative activity against human RD cells assessed as inhibition of cell... 36001933
MCF7 IC50 = 11150.0 nM 4.95 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36001933

Literature References

PubMed DOI Target Context # Activities
36001933 10.1016/j.ejmech.2022.114638 ADMET 16
36001933 10.1016/j.ejmech.2022.114638 Vimentin 3
36001933 10.1016/j.ejmech.2022.114638 HT-1080 1
36001933 10.1016/j.ejmech.2022.114638 RD 1
36001933 10.1016/j.ejmech.2022.114638 GCT 1
36001933 10.1016/j.ejmech.2022.114638 MCF7 1
36001933 10.1016/j.ejmech.2022.114638 Unchecked 1

Data from ChEMBL 36 via Core Engine