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Compound Detail

CHEMBL2011458

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O=C1NC2CCc3cccc(c32)-c2c1[nH]c1ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011458
Phase Preclinical
Structure Type MOL
InChI Key IOUUFOJANCGJSV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
3.57
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.65
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 C18H14N2O
MW 274.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.76

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 900.0 nM 6.05 Antiproliferative activity against human KB cells after 72 hrs by fluorescence m... 24900350
Unchecked IC50 = 5300.0 nM 5.28 Inhibition of tubulin polymerization 24900350

Literature References

PubMed DOI Target Context # Activities
24900350 10.1021/ml200024y NON-PROTEIN TARGET 4
24900350 10.1021/ml200024y KB 3
24900350 10.1021/ml200024y HCT-116 2
24900350 10.1021/ml200024y HCT-15 2
24900350 10.1021/ml200024y MCF7 2
24900350 10.1021/ml200024y HL-60 2
24900350 10.1021/ml200024y Unchecked 1

Data from ChEMBL 36 via Core Engine