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Compound Detail

CHEMBL293096

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COc1cc2c(cc1O)N=C[C@@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293096
Phase Preclinical
Structure Type MOL
InChI Key LQDGLTOVYOUCRG-QMMMGPOBSA-N
16
Targets
27
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
1.72
ALogP
4
HBA
1
HBD
62.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H14N2O3
MW 246.27
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.71

Activity Summary

IC50 27 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 7.0 7.0 100.0 2
ADMET
CHEMBL612558
 IC50 6.48 6.48 330.0 1
PC-6
CHEMBL614235
 IC50 6.48 6.48 330.0 5
L1210
CHEMBL386
 IC50 6.42 6.42 380.0 7
COLO 205
CHEMBL614561
 IC50 6.07 6.07 860.0 1
K562
CHEMBL385
 IC50 6.0 6.0 1000.0 1
A549
CHEMBL392
 IC50 5.96 5.96 1110.0 1
EMT6
CHEMBL614294
 IC50 5.96 5.96 1100.0 1
PC-3
CHEMBL390
 IC50 5.92 5.92 1190.0 1
UV4
CHEMBL612800
 IC50 5.82 5.82 1500.0 1
A-431
CHEMBL614069
 IC50 5.78 5.78 1650.0 1
SK-OV-3
CHEMBL614925
 IC50 5.72 5.72 1900.0 1
CHO-AA8
CHEMBL614555
 IC50 5.7 5.7 2000.0 1
Jurkat
CHEMBL397
 IC50 5.66 5.66 2200.0 1
MCF7
CHEMBL387
 IC50 5.3 5.3 5000.0 1
HT-29
CHEMBL384
 IC50 4.52 4.52 30190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 100.0 nM 7.0 In vitro cytotoxicity against ovarian carcinoma cell line CH1. 10514273
CH1 IC50 = 100.0 nM 7.0 Tested for cytotoxicity against CH1 human ovarian cells 10354403
ADMET IC50 = 330.0 nM 6.48 Tested for cytotoxicity against ADJ/PC6 plasmacytoma 10354403
PC-6 IC50 = 330.0 nM 6.48 In vitro cytotoxicity against leukemia PC6 cell line 14698184
PC-6 IC50 = 330.0 nM 6.48 In vitro cytotoxicity was evaluated in PC6 cell line 14505647
PC-6 IC50 = 330.0 nM 6.48 Compound was tested for inhibitory activity against PC6 cell line 15225736
PC-6 IC50 = 330.0 nM 6.48 In vitro cytotoxicity against human lung cancer PC-6 cells lines 15341949
PC-6 IC50 = 330.0 nM 6.48 Cytotoxicity against human PC6 cells 18378445
L1210 IC50 = 380.0 nM 6.42 In vitro cytotoxicity against mouse leukemia L1210 cell lines 15341949
L1210 IC50 = 380.0 nM 6.42 Cytotoxicity against mouse L1210 cells 18378445
L1210 IC50 = 380.0 nM 6.42 Compound was tested for inhibitory activity against L1210 cell line 15225736
L1210 IC50 = 380.0 nM 6.42 In vitro cytotoxicity was evaluated in L1210 cell line 14505647
L1210 IC50 = 380.0 nM 6.42 In vitro cytotoxicity against leukemia L1210 cell line 14698184
L1210 IC50 = 380.0 nM 6.42 Tested in vitro for inhibition after 48 hr exposure against murine leukemia cell... 7996544
L1210 IC50 = 380.0 nM 6.42 Tested for cytotoxicity against L1210 Leukemia cell 10354403
COLO 205 IC50 = 860.0 nM 6.07 Anticancer activity against human COLO205 cells after 48 hrs by MTT assay 22209733
K562 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human K562 cells 17081759
EMT6 IC50 = 1100.0 nM 5.96 In vitro cellular toxicity against murine mammary carcinoma EMT6 cell line after... 12747786
A549 IC50 = 1110.0 nM 5.96 Anticancer activity against human A549 cells after 48 hrs by MTT assay 22209733
PC-3 IC50 = 1190.0 nM 5.92 Anticancer activity against human PC3 cells after 48 hrs by MTT assay 22209733

Literature References

PubMed DOI Target Context # Activities
22104151 10.1016/j.bmcl.2011.10.080 MCF7 32
20627593 10.1016/j.bmc.2010.05.007 A-375 18
20171761 10.1016/j.ejmech.2010.01.054 MCF7 13
- 10.1039/C2MD20219K MCF7 12
22209733 10.1016/j.bmc.2011.12.003 A549 10
21676506 10.1016/j.ejmech.2011.05.050 MCF7 10
21459581 10.1016/j.bmc.2011.03.015 MCF7 7
- 10.1039/C1MD00072A MCF7 6
20444601 10.1016/j.bmcl.2010.04.037 A-375 6
10514273 10.1021/jm981124d Nucleic Acid 4
20732817 10.1016/j.bmc.2010.07.067 A-375 4
16942018 10.1021/jm051199z Panel NCI-60 (60 carcinoma cell lines) 3
10354403 10.1021/jm981117p Calf thymus DNA 3
18280154 10.1016/j.bmcl.2008.01.083 DNA 3
20557981 10.1016/j.ejmech.2010.05.047 A-375 3
15482951 10.1016/j.bmcl.2004.08.050 Bos taurus 3
18657979 10.1016/j.bmc.2008.06.056 DNA 2
20444601 10.1016/j.bmcl.2010.04.037 NON-PROTEIN TARGET 2
18207392 10.1016/j.bmcl.2007.12.063 NON-PROTEIN TARGET 2
15109675 10.1016/j.bmcl.2004.02.063 Nucleic Acid 2

Data from ChEMBL 36 via Core Engine