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Compound Detail

CHEMBL274803

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](C)(C(C)=O)C[C@]3(C)OC1CC(NC(=O)OCCS(=O)(=O)c2ccccc2)C(O)C(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274803
Phase Preclinical
Structure Type MOL
InChI Key ZZEGQDPVUUXJAM-RYYUOGRGSA-N
12
Targets
22
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

751.8
MW (Da)
3.72
ALogP
13
HBA
4
HBD
212.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H41NO13S
MW 751.81
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness 0.61

Activity Summary

IC50 22 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 9.0 8.56 1.0 2
HL-60
CHEMBL383
 IC50 7.01 7.01 98.0 2
OVCAR-3
CHEMBL614213
 IC50 6.8 6.3 158.0 2
HT-29
CHEMBL384
 IC50 6.11 5.785 780.0 2
MCF7
CHEMBL387
 IC50 6.11 5.52 780.0 2
P388
CHEMBL389
 IC50 6.11 6.11 780.0 1
CAPAN-1
CHEMBL614536
 IC50 6.11 5.81 780.0 2
HMEC
CHEMBL614734
 IC50 5.82 5.355 1500.0 2
NHDF
CHEMBL614200
 IC50 5.62 5.255 2390.0 2
CHO
CHEMBL613853
 IC50 5.59 5.395 2560.0 2
UCLA P-3
CHEMBL612797
 IC50 5.51 5.51 3100.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.51 5.245 3100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 1.0 nM 9.0 Cytotoxicity of compound was tested against Molt-4 cell line (T-cell leukemia) a... -
MOLT-4 IC50 = 7.53 nM 8.12 Cytotoxicity of compound was tested against Molt-4 cell line (T-cell leukemia) a... -
HL-60 IC50 = 98.0 nM 7.01 Cytotoxicity of compound was tested against HL-60 cell line (promyelocytic leuke... -
HL-60 IC50 = 98.0 nM 7.01 Cytotoxicity of compound was tested against HL-60 cell line (promyelocytic leuke... -
OVCAR-3 IC50 = 158.0 nM 6.8 Cytotoxicity of compound was tested against Ovcar-3 cell line (ovarian carcinoma... -
CAPAN-1 IC50 = 780.0 nM 6.11 Cytotoxicity of compound was tested against Capan-1 cell line (pancreatic carcin... -
HT-29 IC50 = 780.0 nM 6.11 Cytotoxicity of compound was tested against HT-29 cell line (colon carcinoma) af... -
MCF7 IC50 = 780.0 nM 6.11 Cytotoxicity of compound was tested against MCF-7 cell line (breast carcinoma) a... -
P388 IC50 = 780.0 nM 6.11 Cytotoxicity of compound was tested against P-388 cell line (mouse leukemia) aft... -
HMEC IC50 = 1500.0 nM 5.82 Cytotoxicity of compound was tested against HMEC cell line (human mamm epithelia... -
OVCAR-3 IC50 = 1600.0 nM 5.8 Cytotoxicity of compound was tested against Ovcar-3 cell line (ovarian carcinoma... -
NHDF IC50 = 2390.0 nM 5.62 Cytotoxicity of compound was tested against NHDF cell line (norm human dermal fi... -
CHO IC50 = 2560.0 nM 5.59 Cytotoxicity of compound was tested against CHO cell line (Chinese hamster ovary... -
SK-MEL-28 IC50 = 3100.0 nM 5.51 Cytotoxicity of compound was tested against SK-Mel-28 cell line (melanoma) after... -
UCLA P-3 IC50 = 3100.0 nM 5.51 Cytotoxicity of compound was tested against UCLA P-3 cell line (lung carcinoma) ... -
CAPAN-1 IC50 = 3100.0 nM 5.51 Cytotoxicity of compound was tested against Capan-1 cell line (pancreatic carcin... -
HT-29 IC50 = 3500.0 nM 5.46 Cytotoxicity of compound was tested against HT-29 cell line (colon carcinoma) af... -
CHO IC50 = 6300.0 nM 5.2 Cytotoxicity of compound was tested against CHO cell line (Chinese hamster ovary... -
SK-MEL-28 IC50 = 10500.0 nM 4.98 Cytotoxicity of compound was tested against SK-Mel-28 cell line (melanoma) after... -
MCF7 IC50 = 11700.0 nM 4.93 Cytotoxicity of compound was tested against MCF-7 cell line (breast carcinoma) a... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80285-1 CAPAN-1 2
- 10.1016/S0960-894X(00)80285-1 CHO 2
- 10.1016/S0960-894X(00)80285-1 HL-60 2
- 10.1016/S0960-894X(00)80285-1 HT-29 2
- 10.1016/S0960-894X(00)80285-1 MCF7 2
- 10.1016/S0960-894X(00)80285-1 MOLT-4 2
- 10.1016/S0960-894X(00)80285-1 OVCAR-3 2
- 10.1016/S0960-894X(00)80285-1 P388 2
- 10.1016/S0960-894X(00)80285-1 SK-MEL-28 2
- 10.1016/S0960-894X(00)80285-1 HMEC 2
- 10.1016/S0960-894X(00)80285-1 NHDF 2
- 10.1016/S0960-894X(00)80285-1 UCLA P-3 1
- 10.1016/S0960-894X(00)80285-1 ADMET 1

Data from ChEMBL 36 via Core Engine