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Compound Detail

CHEMBL1800843

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CCOc1ccc(-c2sc(N)nc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800843
Phase Preclinical
Structure Type MOL
InChI Key ZINYZXJXYHAMRW-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
5.14
ALogP
7
HBA
1
HBD
75.8
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN2O4S
MW 420.92
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.93

Activity Summary

IC50 13 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 10.22 10.22 0.1 1
HL-60
CHEMBL383
 IC50 9.57 9.57 0.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.15 8.61 0.7 2
HeLa
CHEMBL399
 IC50 9.04 9.04 0.9 1
CCRF-CEM
CHEMBL382
 IC50 8.85 8.85 1.4 1
LoVo
CHEMBL614721
 IC50 8.77 8.735 1.7 2
K562
CHEMBL385
 IC50 8.06 8.06 8.8 1
A549
CHEMBL392
 IC50 7.95 7.95 11.2 1
MCF7
CHEMBL387
 IC50 7.85 7.85 14.1 1
HT-29
CHEMBL384
 IC50 7.81 7.81 15.6 1
Unchecked
CHEMBL612545
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 0.06 nM 10.22 Antiproliferative activity against human Jurkat cells assessed as growth inhibit... 21663319
HL-60 IC50 = 0.27 nM 9.57 Antiproliferative activity against human HL60 cells assessed as growth inhibitio... 21663319
NON-PROTEIN TARGET IC50 = 0.7 nM 9.15 Antiproliferative activity against human vinblastine-resistant CEM/VBL100 cells ... 21663319
HeLa IC50 = 0.91 nM 9.04 Antiproliferative activity against human HeLa cells assessed as growth inhibitio... 21663319
CCRF-CEM IC50 = 1.4 nM 8.85 Antiproliferative activity against human CEM cells assessed as growth inhibition... 21663319
LoVo IC50 = 1.7 nM 8.77 Antiproliferative activity against human doxorubicin-resistant LoVo cells overex... 21663319
LoVo IC50 = 2.0 nM 8.7 Antiproliferative activity against human LoVo cells assessed as growth inhibitio... 21663319
NON-PROTEIN TARGET IC50 = 8.5 nM 8.07 Antiproliferative activity against human taxol-resistant A549-T12 cells assessed... 21663319
K562 IC50 = 8.8 nM 8.06 Antiproliferative activity against human K562 cells assessed as growth inhibitio... 21663319
A549 IC50 = 11.2 nM 7.95 Antiproliferative activity against human A549 cells assessed as growth inhibitio... 21663319
MCF7 IC50 = 14.1 nM 7.85 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 21663319
HT-29 IC50 = 15.6 nM 7.81 Antiproliferative activity against human HT-29 cells assessed as growth inhibiti... 21663319
Unchecked IC50 = 890.0 nM 6.05 Inhibition of bovine brain tubulin polymerization after 20 mins by turbidimetric... 21663319

Literature References

PubMed DOI Target Context # Activities
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
21663319 10.1021/jm200392p HeLa 1
21663319 10.1021/jm200392p HL-60 1
21663319 10.1021/jm200392p Jurkat 1
21663319 10.1021/jm200392p K562 1
21663319 10.1021/jm200392p MCF7 1
21663319 10.1021/jm200392p HT-29 1

Data from ChEMBL 36 via Core Engine