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Compound Detail

CHEMBL1800842

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CCOc1ccc(-c2sc(N)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800842
Phase Preclinical
Structure Type MOL
InChI Key KQPIIXSTQQVRCM-UHFFFAOYSA-N
14
Targets
18
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.48
ALogP
7
HBA
1
HBD
75.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O4S
MW 386.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.74

Activity Summary

IC50 18 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 10.52 10.52 0.0 1
K562
CHEMBL385
 IC50 10.15 10.15 0.1 1
A549
CHEMBL392
 IC50 10.05 10.05 0.1 1
Jurkat
CHEMBL397
 IC50 9.85 9.85 0.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.7 8.7175 0.2 4
LoVo
CHEMBL614721
 IC50 9.22 9.185 0.6 2
CCRF-CEM
CHEMBL382
 IC50 9.05 9.05 0.9 1
HL-60
CHEMBL383
 IC50 9.05 9.05 0.9 1
HepG2
CHEMBL395
 IC50 8.08 8.08 8.3 1
SK-OV-3
CHEMBL614925
 IC50 8.08 8.08 8.4 1
HCT-116
CHEMBL394
 IC50 8.04 8.04 9.2 1
HT-29
CHEMBL384
 IC50 7.42 7.42 38.2 1
MCF7
CHEMBL387
 IC50 7.36 7.36 44.0 1
Unchecked
CHEMBL612545
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.03 nM 10.52 Antiproliferative activity against human HeLa cells assessed as growth inhibitio... 21663319
K562 IC50 = 0.07 nM 10.15 Antiproliferative activity against human K562 cells assessed as growth inhibitio... 21663319
A549 IC50 = 0.09 nM 10.05 Antiproliferative activity against human A549 cells assessed as growth inhibitio... 21663319
Jurkat IC50 = 0.14 nM 9.85 Antiproliferative activity against human Jurkat cells assessed as growth inhibit... 21663319
NON-PROTEIN TARGET IC50 = 0.2 nM 9.7 Antiproliferative activity against human taxol-resistant A549-T12 cells assessed... 21663319
LoVo IC50 = 0.6 nM 9.22 Antiproliferative activity against human doxorubicin-resistant LoVo cells overex... 21663319
LoVo IC50 = 0.7 nM 9.15 Antiproliferative activity against human LoVo cells assessed as growth inhibitio... 21663319
NON-PROTEIN TARGET IC50 = 0.8 nM 9.1 Antiproliferative activity against human vinblastine-resistant CEM/VBL100 cells ... 21663319
CCRF-CEM IC50 = 0.9 nM 9.05 Antiproliferative activity against human CEM cells assessed as growth inhibition... 21663319
HL-60 IC50 = 0.9 nM 9.05 Antiproliferative activity against human HL60 cells assessed as growth inhibitio... 21663319
SK-OV-3 IC50 = 8.4 nM 8.08 Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay 25937236
HepG2 IC50 = 8.3 nM 8.08 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 8.6 nM 8.07 Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay 25937236
HCT-116 IC50 = 9.2 nM 8.04 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 25937236
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antiproliferative activity against human SMMC-7221 cells after 48 hrs by MTT ass... 25937236
HT-29 IC50 = 38.2 nM 7.42 Antiproliferative activity against human HT-29 cells assessed as growth inhibiti... 21663319
MCF7 IC50 = 44.0 nM 7.36 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 21663319
Unchecked IC50 = 610.0 nM 6.21 Inhibition of bovine brain tubulin polymerization after 20 mins by turbidimetric... 21663319

Literature References

PubMed DOI Target Context # Activities
21663319 10.1021/jm200392p HeLa 44
21663319 10.1021/jm200392p Jurkat 17
21663319 10.1021/jm200392p Tubulin 4
21663319 10.1021/jm200392p LoVo 3
21663319 10.1021/jm200392p A549 2
21663319 10.1021/jm200392p CCRF-CEM 2
21663319 10.1021/jm200392p NON-PROTEIN TARGET 2
21663319 10.1021/jm200392p Unchecked 2
25937236 10.1016/j.bmc.2015.04.055 NON-PROTEIN TARGET 2
21663319 10.1021/jm200392p HL-60 1
21663319 10.1021/jm200392p K562 1
21663319 10.1021/jm200392p MCF7 1
21663319 10.1021/jm200392p HT-29 1
25937236 10.1016/j.bmc.2015.04.055 SK-OV-3 1
25937236 10.1016/j.bmc.2015.04.055 HepG2 1
25937236 10.1016/j.bmc.2015.04.055 HCT-116 1

Data from ChEMBL 36 via Core Engine