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Compound Detail

CHEMBL5270562

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COC(=O)C[C@H](Cc1ccc(N)cc1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270562
Phase Preclinical
Structure Type MOL
InChI Key XUPAFHJNSXMJCU-AQHMOFSQSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

534.6
MW (Da)
3.35
ALogP
9
HBA
1
HBD
109.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N2O7
MW 534.61
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.45

Activity Summary

IC50 16 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A204
CHEMBL614514
 IC50 7.42 7.42 38.0 1
OCI-Ly3
CHEMBL4523565
 IC50 7.24 7.24 58.0 1
MOLT-4
CHEMBL614177
 IC50 7.22 7.22 60.0 1
MDA-MB-453
CHEMBL614334
 IC50 7.16 7.16 70.0 1
MV4-11
CHEMBL613835
 IC50 7.01 7.01 98.0 1
NCI-H716
CHEMBL2366106
 IC50 6.97 6.97 107.0 1
HCT-116
CHEMBL394
 IC50 6.97 6.97 107.0 1
K562
CHEMBL385
 IC50 6.95 6.95 112.0 1
U-937
CHEMBL612794
 IC50 6.92 6.92 121.0 1
HL-60
CHEMBL383
 IC50 6.89 6.89 130.0 1
NCI-H1299
CHEMBL612255
 IC50 6.76 6.76 173.0 1
Huh-7
CHEMBL614039
 IC50 6.67 6.67 216.0 1
BaF3
CHEMBL614524
 IC50 6.61 6.61 246.0 1
4T1
CHEMBL612589
 IC50 6.53 6.53 296.0 1
L02
CHEMBL4296457
 IC50 6.31 6.31 494.0 1
NCI-H1975
CHEMBL614348
 IC50 4.93 4.93 11868.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A204 IC50 = 38.0 nM 7.42 Antiproliferative activity against human A204 cells assessed as inhibition of ce... 36242991
OCI-Ly3 IC50 = 58.0 nM 7.24 Antiproliferative activity against human OCILY3 cells assessed as inhibition of ... 36242991
MOLT-4 IC50 = 60.0 nM 7.22 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 36242991
MDA-MB-453 IC50 = 70.0 nM 7.16 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 36242991
MV4-11 IC50 = 98.0 nM 7.01 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36242991
HCT-116 IC50 = 107.0 nM 6.97 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36242991
NCI-H716 IC50 = 107.0 nM 6.97 Antiproliferative activity against human NCI-H716 cells assessed as inhibition o... 36242991
K562 IC50 = 112.0 nM 6.95 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36242991
U-937 IC50 = 121.0 nM 6.92 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36242991
HL-60 IC50 = 130.0 nM 6.89 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36242991
NCI-H1299 IC50 = 173.0 nM 6.76 Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... 36242991
Huh-7 IC50 = 216.0 nM 6.67 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 36242991
BaF3 IC50 = 246.0 nM 6.61 Antiproliferative activity against mouse BaF3 cells expressing Bcr/Abl-T315I mut... 36242991
4T1 IC50 = 296.0 nM 6.53 Antiproliferative activity against mouse 4T1 cells assessed as inhibition of cel... 36242991
L02 IC50 = 494.0 nM 6.31 Cytotoxicity against human HL7702 cells assessed as inhibition of cell growth me... 36242991
NCI-H1975 IC50 = 11868.0 nM 4.93 Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ... 36242991

Literature References

PubMed DOI Target Context # Activities
36242991 10.1016/j.ejmech.2022.114731 Unchecked 5
36242991 10.1016/j.ejmech.2022.114731 NCI-H716 1
36242991 10.1016/j.ejmech.2022.114731 MDA-MB-453 1
36242991 10.1016/j.ejmech.2022.114731 A204 1
36242991 10.1016/j.ejmech.2022.114731 L02 1
36242991 10.1016/j.ejmech.2022.114731 Huh-7 1
36242991 10.1016/j.ejmech.2022.114731 4T1 1
36242991 10.1016/j.ejmech.2022.114731 NCI-H1299 1
36242991 10.1016/j.ejmech.2022.114731 NCI-H1975 1
36242991 10.1016/j.ejmech.2022.114731 K562 1
36242991 10.1016/j.ejmech.2022.114731 HCT-116 1
36242991 10.1016/j.ejmech.2022.114731 OCI-Ly3 1
36242991 10.1016/j.ejmech.2022.114731 MV4-11 1
36242991 10.1016/j.ejmech.2022.114731 MOLT-4 1
36242991 10.1016/j.ejmech.2022.114731 BaF3 1
36242991 10.1016/j.ejmech.2022.114731 U-937 1
36242991 10.1016/j.ejmech.2022.114731 HL-60 1

Data from ChEMBL 36 via Core Engine