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Compound Detail

CHEMBL302778

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O=C(OCCS(=O)(=O)c1ccccc1)N1c2ccc(OCCO)cc2[C@@]23O[C@]24CCC[C@H]3C#C/C=C\C#C[C@H]14
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302778
Phase Preclinical
Structure Type MOL
InChI Key ZNWSAFOOCBOGNX-GCAOFRLQSA-N
24
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
3.20
ALogP
7
HBA
1
HBD
105.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27NO7S
MW 545.61
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.57

Activity Summary

IC50 25 meas. best 10.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 10.44 10.44 0.0 1
TCAF
CHEMBL614244
 IC50 8.96 8.96 1.1 1
L1210
CHEMBL386
 IC50 8.89 8.89 1.3 1
TCAF-DAX
CHEMBL615009
 IC50 8.77 8.77 1.7 1
CHO
CHEMBL613853
 IC50 8.51 8.51 3.1 1
CAPAN-1
CHEMBL614536
 IC50 8.51 8.51 3.1 1
P388
CHEMBL389
 IC50 8.34 8.34 4.6 1
RPMI-8226
CHEMBL614882
 IC50 8.11 8.11 7.7 1
UCLA P-3
CHEMBL612797
 IC50 7.01 7.01 98.0 1
NCI-H520
CHEMBL614099
 IC50 7.01 7.01 98.0 1
MOLT-4
CHEMBL614177
 IC50 6.7 6.7 200.0 1
U-251
CHEMBL615022
 IC50 6.41 6.41 390.0 1
H322
CHEMBL614573
 IC50 6.41 6.41 390.0 1
OVCAR-3
CHEMBL614213
 IC50 6.11 6.11 780.0 1
U-87 MG
CHEMBL614247
 IC50 6.11 6.11 780.0 1
OVCAR-4
CHEMBL614051
 IC50 6.11 6.11 780.0 1
MCF7
CHEMBL387
 IC50 6.11 6.11 780.0 1
M14
CHEMBL614317
 IC50 5.8 5.8 1600.0 1
M21
CHEMBL614117
 IC50 5.8 5.8 1600.0 1
HT-29
CHEMBL384
 IC50 5.8 5.8 1600.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.51 5.51 3100.0 1
NHDF
CHEMBL614200
 IC50 5.3 5.3 5000.0 1
HMEC
CHEMBL614734
 IC50 5.2 5.2 6300.0 1
HNBM
CHEMBL614663
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 0.036 nM 10.44 Cytotoxic activity against HL-60 promyelocytic leukemia tumor cell lines. 8667354
TCAF IC50 = 1.1 nM 8.96 Cytotoxic activity against TCAF T-cell leukemia tumor cell lines. 8667354
L1210 IC50 = 1.3 nM 8.89 Cytotoxic activity against L-1210 mouse leukemia tumor cell lines. 8667354
TCAF-DAX IC50 = 1.7 nM 8.77 Cytotoxic activity against TCAF-DAX T-cell leukemia tumor cell lines. 8667354
CAPAN-1 IC50 = 3.1 nM 8.51 Cytotoxic activity against Capan-1 pancreatic carcinoma tumor cell lines. 8667354
CHO IC50 = 3.1 nM 8.51 Cytotoxic activity against CHO Chinese hamster ovary normal cell lines. 8667354
P388 IC50 = 4.6 nM 8.34 Cytotoxic activity against P-388 mouse leukemia cell lines. 8667354
RPMI-8226 IC50 = 7.7 nM 8.11 Cytotoxic activity against RPMI-8226 myeloma tumor cell lines. 8667354
NCI-H520 IC50 = 98.0 nM 7.01 Cytotoxic activity against H-522 lung carcinoma tumor cell lines. 8667354
UCLA P-3 IC50 = 98.0 nM 7.01 Cytotoxic activity against UCLA P-3 lung carcinoma tumor cell lines. 8667354
MOLT-4 IC50 = 200.0 nM 6.7 Cytotoxic activity against Molt-4 T-cell leukemia tumor cell lines. 8667354
H322 IC50 = 390.0 nM 6.41 Cytotoxic activity against H-322 lung carcinoma tumor cell lines. 8667354
U-251 IC50 = 390.0 nM 6.41 Cytotoxic activity against U-251 MG glioblastoma tumor cell lines. 8667354
OVCAR-3 IC50 = 780.0 nM 6.11 Cytotoxic activity against Ovcar-3 ovarian carcinoma tumor cell lines. 8667354
OVCAR-4 IC50 = 780.0 nM 6.11 Cytotoxic activity against Ovcar-4 ovarian carcinoma tumor cell lines. 8667354
U-87 MG IC50 = 780.0 nM 6.11 Cytotoxic activity against U-87 UG astrocytoma tumor cell lines. 8667354
MCF7 IC50 = 780.0 nM 6.11 Cytotoxic activity against MCF-7 breast carcinoma tumor cell lines. 8667354
M14 IC50 = 1600.0 nM 5.8 Cytotoxic activity against M-14 melanoma tumor cell lines. 8667354
M21 IC50 = 1600.0 nM 5.8 Cytotoxic activity against M-21 melanoma tumor cell lines. 8667354
HT-29 IC50 = 1600.0 nM 5.8 Cytotoxic activity against HT-29 Colon carcinoma tumor cell lines. 8667354

Literature References

PubMed DOI Target Context # Activities
8667354 10.1021/jm9600398 NCI-H358 1
8667354 10.1021/jm9600398 CHO 1
8667354 10.1021/jm9600398 HL-60 1
8667354 10.1021/jm9600398 L1210 1
8667354 10.1021/jm9600398 P388 1
8667354 10.1021/jm9600398 RPMI-8226 1
8667354 10.1021/jm9600398 TCAF-DAX 1
8667354 10.1021/jm9600398 TCAF 1
8667354 10.1021/jm9600398 CAPAN-1 1
8667354 10.1021/jm9600398 UCLA P-3 1
8667354 10.1021/jm9600398 NCI-H520 1
8667354 10.1021/jm9600398 SK-MEL-28 1
8667354 10.1021/jm9600398 H322 1
8667354 10.1021/jm9600398 MCF7 1
8667354 10.1021/jm9600398 U-251 1
8667354 10.1021/jm9600398 U-87 MG 1
8667354 10.1021/jm9600398 OVCAR-4 1
8667354 10.1021/jm9600398 OVCAR-3 1
8667354 10.1021/jm9600398 HT-29 1
8667354 10.1021/jm9600398 M21 1

Data from ChEMBL 36 via Core Engine