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Compound Detail

CHEMBL30238

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COc1cc2c(cc1OC)N(C(=O)OCCS(=O)(=O)c1ccccc1)[C@@H](O)[C@@H]1CCCN1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30238
Phase Preclinical
Structure Type MOL
InChI Key LKVQQXYGBRJPDD-JTSKRJEESA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

490.5
MW (Da)
2.06
ALogP
8
HBA
1
HBD
122.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O8S
MW 490.53
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.33

Activity Summary

IC50 5 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CH1
CHEMBL614455
 IC50 6.4 6.365 400.0 2
A2780
CHEMBL614004
 IC50 6.32 6.315 480.0 2
SK-OV-3
CHEMBL614925
 IC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CH1 IC50 = 400.0 nM 6.4 Tested for the cytotoxicity in CHI ovarian cell line 11992788
CH1 IC50 = 470.0 nM 6.33 Tested for the cytotoxicity in CHIcisR ovarian cell line 11992788
A2780 IC50 = 480.0 nM 6.32 Tested for the cytotoxicity in A2780 ovarian cell line 11992788
A2780 IC50 = 490.0 nM 6.31 Tested for the cytotoxicity in A2780cisR ovarian cell line (cisR denotes resista... 11992788
SK-OV-3 IC50 = 560.0 nM 6.25 Tested for the cytotoxicity in SKOV-3 ovarian cell line 11992788

Literature References

PubMed DOI Target Context # Activities
11992788 10.1016/s0960-894x(02)00150-6 A2780 2
11992788 10.1016/s0960-894x(02)00150-6 CH1 2
11992788 10.1016/s0960-894x(02)00150-6 NON-PROTEIN TARGET 2
11992788 10.1016/s0960-894x(02)00150-6 NCI-H522 2
11992788 10.1016/s0960-894x(02)00150-6 COLO 205 2
11992788 10.1016/s0960-894x(02)00150-6 SNB-75 2
11992788 10.1016/s0960-894x(02)00150-6 SK-MEL-5 2
11992788 10.1016/s0960-894x(02)00150-6 RXF 393 2
11992788 10.1016/s0960-894x(02)00150-6 MDA-MB-435 2
11992788 10.1016/s0960-894x(02)00150-6 SK-OV-3 1

Data from ChEMBL 36 via Core Engine