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Compound Detail

CHEMBL1213953

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CC1=C(C(=O)c2ccccc2)C(c2cccc(O)c2)NC(=S)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213953
Phase Preclinical
Structure Type MOL
InChI Key JGBBILLMZPWNFU-UHFFFAOYSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.41
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O2S
MW 338.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.58

Activity Summary

EC50 14 meas. best 5.93
IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kinesin-like protein KIF11
CHEMBL4581
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.93 5.84 1187.0 2
HCT-116
CHEMBL394
 EC50 5.76 5.5633 1740.0 3
BXPC-3
CHEMBL614530
 EC50 5.44 5.1933 3597.0 3
K562
CHEMBL385
 EC50 5.43 5.2067 3695.0 3
NCI-H1299
CHEMBL612255
 EC50 5.34 5.08 4608.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of kinesin (unknown origin) assessed as reduction in ATPase activity ... 31648875
Kinesin-like protein KIF11 IC50 = 100.0 nM 7.0 Inhibition of recombinant human His-tagged Eg5 (1 to 368 residues) assessed as r... 31648875
NON-PROTEIN TARGET EC50 = 1187.0 nM 5.93 Antiproliferative activity against human hTERT-HME1 cells after 72 hrs by Alamar... 20597485
HCT-116 EC50 = 1740.0 nM 5.76 Antiproliferative activity against human HCT116 cells after 72 hrs by Alamar blu... 20597485
NON-PROTEIN TARGET EC50 = 1778.0 nM 5.75 Antiproliferative activity against human hTERT-HME1 cells after 72 hrs by Alamar... 20597485
HCT-116 EC50 = 1832.0 nM 5.74 Antiproliferative activity against human HCT116 cells after 72 hrs by Alamar blu... 20597485
BXPC-3 EC50 = 3597.0 nM 5.44 Antiproliferative activity against human BxPC3 cells after 72 hrs by Alamar blue... 20597485
K562 EC50 = 3695.0 nM 5.43 Antiproliferative activity against human K562 cells after 72 hrs by Alamar blue ... 20597485
NCI-H1299 EC50 = 4608.0 nM 5.34 Antiproliferative activity against human NCI-H1299 cells after 72 hrs by Alamar ... 20597485
BXPC-3 EC50 = 5000.0 nM 5.3 Antiproliferative activity against human BxPC3 cells after 72 hrs by Alamar blue... 20597485
K562 EC50 = 5688.0 nM 5.25 Antiproliferative activity against human K562 cells after 72 hrs by Alamar blue ... 20597485
HCT-116 EC50 = 6502.0 nM 5.19 Antiproliferative activity against human HCT116 cells after 72 hrs by Alamar blu... 20597485
NCI-H1299 EC50 = 6887.0 nM 5.16 Antiproliferative activity against human NCI-H1299 cells after 72 hrs by Alamar ... 20597485
K562 EC50 = 11405.0 nM 4.94 Antiproliferative activity against human K562 cells after 72 hrs by Alamar blue ... 20597485
BXPC-3 EC50 = 14421.0 nM 4.84 Antiproliferative activity against human BxPC3 cells after 72 hrs by Alamar blue... 20597485
NCI-H1299 EC50 = 18076.0 nM 4.74 Antiproliferative activity against human NCI-H1299 cells after 72 hrs by Alamar ... 20597485

Literature References

PubMed DOI Target Context # Activities
20597485 10.1021/jm100421n HCT-116 3
20597485 10.1021/jm100421n NON-PROTEIN TARGET 3
20597485 10.1021/jm100421n BXPC-3 3
20597485 10.1021/jm100421n K562 3
20597485 10.1021/jm100421n NCI-H1299 3
31648875 10.1016/j.bmc.2019.115126 Unchecked 1
31648875 10.1016/j.bmc.2019.115126 Kinesin-like protein KIF11 1

Data from ChEMBL 36 via Core Engine