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Compound Detail

CHEMBL348434

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O=c1cc2sc3ccccc3nc-2c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL348434
Phase Preclinical
Structure Type MOL
InChI Key XVULXICEZDPLLK-UHFFFAOYSA-N
20
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
3.31
ALogP
4
HBA
0
HBD
42.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8N2OS
MW 264.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.09

Activity Summary

IC50 21 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 7.52 7.52 30.0 1
CCRF-CEM
CHEMBL382
 IC50 7.16 7.16 70.0 1
MT4
CHEMBL388
 IC50 7.1 7.1 80.0 2
CCRF-SB
CHEMBL614542
 IC50 7.1 7.1 80.0 1
HEp-2
CHEMBL614735
 IC50 7.0 7.0 100.0 1
HepG2
CHEMBL395
 IC50 6.96 6.96 110.0 1
MOLT-4
CHEMBL614177
 IC50 6.85 6.85 140.0 1
5637
CHEMBL612565
 IC50 6.82 6.82 150.0 1
WIL2-NS
CHEMBL612810
 IC50 6.82 6.82 150.0 1
G-361
CHEMBL614036
 IC50 6.66 6.66 220.0 1
C8166
CHEMBL614533
 IC50 6.39 6.39 410.0 1
IMR-32
CHEMBL614585
 IC50 6.28 6.28 530.0 1
HeLa
CHEMBL399
 IC50 6.22 6.22 600.0 1
DU-145
CHEMBL613508
 IC50 6.21 6.21 610.0 1
MCF7
CHEMBL387
 IC50 6.19 6.19 650.0 1
SK-MES-1
CHEMBL614923
 IC50 6.1 6.1 800.0 1
CRL-7065 cell line
CHEMBL614151
 IC50 6.09 6.09 810.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.09 6.09 810.0 1
ACHN
CHEMBL614519
 IC50 5.72 5.72 1920.0 1
HT-29
CHEMBL384
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 30.0 nM 7.52 Antitumor activity against human Burkitt lym phoma Raji cells 12431048
CCRF-CEM IC50 = 70.0 nM 7.16 Antitumor activity against human acute T-lymphoblastic leukemia CCRF-CEM cells 12431048
CCRF-SB IC50 = 80.0 nM 7.1 Antitumor activity against human acute B-lymphoblastic leukemia CCRF-SB cells 12431048
MT4 IC50 = 80.0 nM 7.1 Antitumor activity against human CD4+T cells expressing the TAT gene of HTLV-1 M... 12431048
MT4 IC50 = 80.0 nM 7.1 Antitumor activity against CD+ human acute T-lymphoblastic leukemia MT-4 cells 12431048
HEp-2 IC50 = 100.0 nM 7.0 Antitumor activity against larynx carcinoma Hep-2 cells 12431048
HepG2 IC50 = 110.0 nM 6.96 Antitumor activity against human hepatocellular carcinoma HepG2 cells 12431048
MOLT-4 IC50 = 140.0 nM 6.85 Antitumor activity against human acute T-lymphoblastic leukemia MOLT-4 cells 12431048
WIL2-NS IC50 = 150.0 nM 6.82 Antitumor activity against human splenic B-lympho blastoid Wil2-NS cells 12431048
5637 IC50 = 150.0 nM 6.82 Antitumor activity against human bladder carcinoma 5637 cells 12431048
G-361 IC50 = 220.0 nM 6.66 Antitumor activity against human skin melanoma G-361 cells 12431048
C8166 IC50 = 410.0 nM 6.39 Antitumor activity against CD+ human acute T-lymphoblastic leukemia C8166 cells 12431048
IMR-32 IC50 = 530.0 nM 6.28 Antitumor activity against human neuroblastoma IMR32 cells 12431048
HeLa IC50 = 600.0 nM 6.22 Antitumor activity against cervix carcinoma Hela cells 12431048
DU-145 IC50 = 610.0 nM 6.21 Antitumor activity against human prostate carcinoma DU145 cells 12431048
MCF7 IC50 = 650.0 nM 6.19 Antitumor activity against human breast adenocarcinoma MCF-7 cells 12431048
SK-MES-1 IC50 = 800.0 nM 6.1 Antitumor activity against human lung squamous carcinoma SK-MES-1 cells 12431048
SK-MEL-28 IC50 = 810.0 nM 6.09 Antitumor activity against human skin melanoma SKMEK-28 cells 12431048
CRL-7065 cell line IC50 = 810.0 nM 6.09 Antitumor activity against human foreskin fibroblasts CRL7065 cells 12431048
ACHN IC50 = 1920.0 nM 5.72 Antitumor activity against human renal adenocarcinoma ACHN cells 12431048

Literature References

PubMed DOI Target Context # Activities
12431048 10.1021/jm020913z MT4 2
12431048 10.1021/jm020913z G-361 1
12431048 10.1021/jm020913z CRL-7065 cell line 1
12431048 10.1021/jm020913z IMR-32 1
12431048 10.1021/jm020913z DU-145 1
12431048 10.1021/jm020913z HT-29 1
12431048 10.1021/jm020913z 5637 1
12431048 10.1021/jm020913z ACHN 1
12431048 10.1021/jm020913z HepG2 1
12431048 10.1021/jm020913z SK-MES-1 1
12431048 10.1021/jm020913z MCF7 1
12431048 10.1021/jm020913z CCRF-CEM 1
12431048 10.1021/jm020913z SK-MEL-28 1
12431048 10.1021/jm020913z C8166 1
12431048 10.1021/jm020913z MOLT-4 1
12431048 10.1021/jm020913z Raji 1
12431048 10.1021/jm020913z WIL2-NS 1
12431048 10.1021/jm020913z HEp-2 1
12431048 10.1021/jm020913z HeLa 1
12431048 10.1021/jm020913z CCRF-SB 1

Data from ChEMBL 36 via Core Engine