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Compound Detail

CHEMBL3672369

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Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3672369
Phase Preclinical
Structure Type MOL
InChI Key XCFRUAOZMVFDPQ-AWEZNQCLSA-N
17
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.09
ALogP
4
HBA
2
HBD
56.3
PSA (Ų)
0.51
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 C23H24N2O2S
MW 392.52
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.69

Activity Summary

IC50 20 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lu-99 cell line
CHEMBL614651
 IC50 8.12 8.12 7.6 1
HepG2
CHEMBL395
 IC50 7.72 7.72 19.0 1
A549
CHEMBL392
 IC50 7.69 7.6 20.4 2
Daudi
CHEMBL614281
 IC50 7.6 7.6 25.0 1
Lymphokine-activated killer T-cell-originated protein kinase
CHEMBL4896
 IC50 7.55 7.0 28.0 2
MIA PaCa-2
CHEMBL614725
 IC50 7.52 7.52 30.0 1
Serine/threonine-protein kinase Nek1
CHEMBL5855
 IC50 7.5 7.5 32.0 1
Unchecked
CHEMBL612545
 IC50 7.5 7.5 32.0 1
UMUC3
CHEMBL612799
 IC50 7.5 7.5 32.0 1
HCT-116
CHEMBL394
 IC50 7.48 7.415 33.0 2
MKN-1
CHEMBL614352
 IC50 7.42 7.42 38.0 1
MKN-45
CHEMBL614354
 IC50 7.41 7.41 39.0 1
CWR22R
CHEMBL612657
 IC50 7.3 7.3 50.0 1
DU-4475
CHEMBL2366246
 IC50 7.28 7.28 53.0 1
HCT-15
CHEMBL612263
 IC50 7.14 7.14 73.1 1
MDA-MB-231
CHEMBL400
 IC50 7.14 7.14 73.0 1
T47D
CHEMBL614361
 IC50 7.14 7.14 72.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lu-99 cell line IC50 = 7.6 nM 8.12 Cytotoxicity against human LU99 cells assessed as decrease in cell viability aft... 30108692
HepG2 IC50 = 19.0 nM 7.72 Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... 30108692
A549 IC50 = 20.41 nM 7.69 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30453248
Daudi IC50 = 25.0 nM 7.6 Cytotoxicity against human Daudi cells assessed as decrease in cell viability af... 30108692
Lymphokine-activated killer T-cell-originated protein kinase IC50 = 28.0 nM 7.55 Inhibition of full length N-terminal GST-fused human PBK expressed in baculoviru... 30108692
MIA PaCa-2 IC50 = 30.0 nM 7.52 Cytotoxicity against human MIAPaCa2 cells assessed as decrease in cell viability... 30108692
A549 IC50 = 31.0 nM 7.51 Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... 30108692
Serine/threonine-protein kinase Nek1 IC50 = 32.0 nM 7.5 Kinase Assay: PBK activity was determined in the presence or absence of compound... -
UMUC3 IC50 = 32.0 nM 7.5 Cytotoxicity against human UM-UC-3 cells assessed as decrease in cell viability ... 30108692
Unchecked IC50 = 32.0 nM 7.5 Kinase Assay: PBK activity was determined in the presence or absence of compound... -
HCT-116 IC50 = 33.0 nM 7.48 Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a... 30108692
MKN-1 IC50 = 38.0 nM 7.42 Cytotoxicity against human MKN1 cells assessed as decrease in cell viability aft... 30108692
MKN-45 IC50 = 39.0 nM 7.41 Cytotoxicity against human MKN45 cells assessed as decrease in cell viability af... 30108692
HCT-116 IC50 = 45.0 nM 7.35 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30453248
CWR22R IC50 = 50.0 nM 7.3 Cytotoxicity against human 22Rv1 cells assessed as decrease in cell viability af... 30108692
DU-4475 IC50 = 53.0 nM 7.28 Cytotoxicity against human DU4475 cells assessed as decrease in cell viability a... 30108692
T47D IC50 = 72.0 nM 7.14 Cytotoxicity against human T47D cells assessed as decrease in cell viability aft... 30108692
MDA-MB-231 IC50 = 73.0 nM 7.14 Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell viabili... 30108692
HCT-15 IC50 = 73.08 nM 7.14 Antiproliferative activity against human HCT15 cells after 72 hrs by MTT assay 30453248
Lymphokine-activated killer T-cell-originated protein kinase IC50 = 353.7 nM 6.45 Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamm... 30453248

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 U2OS 624
- 10.6019/CHEMBL5724801 Fibroblast 624
- 10.6019/CHEMBL5724801 HEK-293T 624
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058564 U2OS 10
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5058564 Fibroblast 8
- 10.6019/CHEMBL5058564 HEK-293T 8
35597007 10.1016/j.ejmech.2022.114433 A-375 3
30108692 10.1039/C6MD00385K Lu-99 cell line 3
30453248 10.1016/j.ejmech.2018.11.007 HCT-116 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30108692 10.1039/C6MD00385K UMUC3 1
30108692 10.1039/C6MD00385K MIA PaCa-2 1
30108692 10.1039/C6MD00385K HepG2 1
30108692 10.1039/C6MD00385K MDA-MB-231 1

Data from ChEMBL 36 via Core Engine