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Compound Detail

CHEMBL282988

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COc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282988
Phase Preclinical
Structure Type MOL
InChI Key MPKDWEOIUWKIJP-VIFPVBQESA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
2.02
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O3
MW 260.29
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.33

Activity Summary

IC50 10 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 7.19 7.0 64.0 2
CH1
CHEMBL614455
 IC50 7.09 7.025 82.0 2
K562
CHEMBL385
 IC50 6.31 6.155 488.0 2
LS174T
CHEMBL614097
 IC50 5.85 5.35 1400.0 2
SK-OV-3
CHEMBL614925
 IC50 5.77 5.77 1700.0 1
Jurkat
CHEMBL397
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 64.0 nM 7.19 Tested for the cytotoxicity in A2780 ovarian cell line 11992788
CH1 IC50 = 82.0 nM 7.09 Tested for the cytotoxicity in CHI ovarian cell line 11992788
CH1 IC50 = 110.0 nM 6.96 Tested for the cytotoxicity in CHIcisR ovarian cell line 11992788
A2780 IC50 = 155.0 nM 6.81 Tested for the cytotoxicity in A2780cisR ovarian cell line (cisR denotes resista... 11992788
K562 IC50 = 488.0 nM 6.31 Cytotoxicity against human K562 cells after 96 hrs by alamar blue assay 20218628
K562 IC50 = 1000.0 nM 6.0 In vitro inhibition of K-562 cell proliferation 10602698
LS174T IC50 = 1400.0 nM 5.85 Cytotoxicity against LS174T human colon cell line after continuous exposure 16290933
SK-OV-3 IC50 = 1700.0 nM 5.77 Tested for the cytotoxicity in SKOV-3 ovarian cell line 11992788
Jurkat IC50 = 2200.0 nM 5.66 In vitro inhibition of Jurkat cell proliferation 10602698
LS174T IC50 = 14000.0 nM 4.85 Cytotoxicity against LS174T human colon cell line after 1 hour of exposure 16290933

Literature References

PubMed DOI Target Context # Activities
20218628 10.1021/jm901722v NON-PROTEIN TARGET 3
10969982 10.1016/s0960-894x(00)00351-6 Nucleic Acid 3
15012990 10.1016/j.bmcl.2003.12.017 A2780 3
15012990 10.1016/j.bmcl.2003.12.017 CH1 3
15012990 10.1016/j.bmcl.2003.12.017 Nucleic Acid 3
11992788 10.1016/s0960-894x(02)00150-6 CH1 2
16290933 10.1016/j.bmcl.2005.10.017 LS174T 2
11992788 10.1016/s0960-894x(02)00150-6 NON-PROTEIN TARGET 2
11992788 10.1016/s0960-894x(02)00150-6 A2780 2
10969982 10.1016/s0960-894x(00)00351-6 CH1 2
10969982 10.1016/s0960-894x(00)00351-6 Unchecked 2
10969982 10.1016/s0960-894x(00)00351-6 A2780 2
15012990 10.1016/j.bmcl.2003.12.017 SK-OV-3 1
10969982 10.1016/s0960-894x(00)00351-6 SK-OV-3 1
11992788 10.1016/s0960-894x(02)00150-6 SK-OV-3 1
10602698 10.1021/jm991033w Jurkat 1
10602698 10.1021/jm991033w K562 1
10602698 10.1021/jm991033w Unchecked 1
10602698 10.1021/jm991033w Nucleic Acid 1
10602698 10.1021/jm991033w Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine