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Compound Detail

CHEMBL15828

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C[C@@H](COC(=O)N1c2ccccc2[C@@]23O[C@]24CCC[C@@H]3C#C/C=C\C#C[C@H]14)S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL15828
Phase Preclinical
Structure Type MOL
InChI Key RIHYKJIVPKDKGD-BLSRZQDWSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
4.22
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25NO5S
MW 499.59
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.69

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 8.0 8.0 10.0 1
HL-60
CHEMBL383
 IC50 6.11 6.11 780.0 1
HT-29
CHEMBL384
 IC50 6.11 6.11 780.0 1
P388
CHEMBL389
 IC50 5.8 5.8 1600.0 1
UCLA P-3
CHEMBL612797
 IC50 5.51 5.51 3100.0 1
OVCAR-3
CHEMBL614213
 IC50 5.51 5.51 3100.0 1
CAPAN-1
CHEMBL614536
 IC50 5.51 5.51 3100.0 1
H322
CHEMBL614573
 IC50 4.89 4.89 13000.0 1
MCF7
CHEMBL387
 IC50 4.6 4.6 25000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 10.0 nM 8.0 Compound tested for cytotoxic Activity against Molt-4 cell line from T cell leuk... -
HL-60 IC50 = 780.0 nM 6.11 Compound tested for cytotoxic Activity against HL-60 cell line from promyelocyti... -
HT-29 IC50 = 780.0 nM 6.11 Compound tested for cytotoxic Activity against HT-29 cell line from colon carcin... -
P388 IC50 = 1600.0 nM 5.8 Compound tested for cytotoxic Activity against P-388 cell line from mouse leukem... -
CAPAN-1 IC50 = 3100.0 nM 5.51 Compound tested for cytotoxic Activity against Capan-l cell line from pancreatic... -
OVCAR-3 IC50 = 3100.0 nM 5.51 Compound tested for cytotoxic Activity against Ovcar-3 cell line from ovarian ca... -
UCLA P-3 IC50 = 3100.0 nM 5.51 Compound tested for cytotoxic Activity against UCLA-P3 cell line from lung carci... -
H322 IC50 = 13000.0 nM 4.89 Compound tested for cytotoxic Activity against H-322 cell line from lung carcino... -
MCF7 IC50 = 25000.0 nM 4.6 Compound tested for cytotoxic Activity against MCF-7 cell line from breast carci... -
SK-MEL-28 IC50 = 50000.0 nM 4.3 Compound tested for cytotoxic Activity against SK-Mel-28 cell line from melanoma -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80638-1 NHDF 1
- 10.1016/S0960-894X(00)80638-1 CHO 1
- 10.1016/S0960-894X(00)80638-1 MOLT-4 1
- 10.1016/S0960-894X(00)80638-1 HL-60 1
- 10.1016/S0960-894X(00)80638-1 CAPAN-1 1
- 10.1016/S0960-894X(00)80638-1 P388 1
- 10.1016/S0960-894X(00)80638-1 OVCAR-3 1
- 10.1016/S0960-894X(00)80638-1 HT-29 1
- 10.1016/S0960-894X(00)80638-1 UCLA P-3 1
- 10.1016/S0960-894X(00)80638-1 MCF7 1
- 10.1016/S0960-894X(00)80638-1 H322 1
- 10.1016/S0960-894X(00)80638-1 SK-MEL-28 1

Data from ChEMBL 36 via Core Engine