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Compound Detail

CHEMBL4760646

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CCCCCCCOc1ccc(CCC(CO)(CO)NC(C)=O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760646
Phase Preclinical
Structure Type MOL
InChI Key QPINGMVIDLGKAG-UHFFFAOYSA-N
13
Targets
15
Activities
1
Assay Types
8
PK Parameters
14
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
3.98
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H35NO4
MW 401.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.06

Activity Summary

IC50 15 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.17 4.79 6680.0 3
T84
CHEMBL613531
 IC50 4.83 4.83 14940.0 1
HT-29
CHEMBL384
 IC50 4.75 4.75 17590.0 1
COLO 205
CHEMBL614561
 IC50 4.74 4.74 18290.0 1
COLO-678
CHEMBL1075425
 IC50 4.68 4.68 20730.0 1
HCT-8
CHEMBL613510
 IC50 4.66 4.66 21760.0 1
SW480
CHEMBL612544
 IC50 4.64 4.64 22660.0 1
HCT-116
CHEMBL394
 IC50 4.59 4.59 25760.0 1
LoVo
CHEMBL614721
 IC50 4.58 4.58 26350.0 1
Caco-2
CHEMBL614058
 IC50 4.55 4.55 28020.0 1
SW-620
CHEMBL612262
 IC50 4.53 4.53 29560.0 1
GES1
CHEMBL4296415
 IC50 4.38 4.38 41810.0 1
WI-38
CHEMBL614391
 IC50 4.29 4.29 50940.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 15578.0 ng.hr.mL-1 Mus musculus
AUC 3061.0 ng.hr.mL-1 Mus musculus
AUC 15678.0 ng.hr.mL-1 Mus musculus
AUC 3063.0 ng.hr.mL-1 Mus musculus
Cmax 15006.85 nM Mus musculus
T1/2 3.3 hr Mus musculus
T1/2 3.12 hr Mus musculus
Tmax 0.75 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6680.0 nM 5.17 Antiproliferative activity against human SNU878 cells measured after 72 hrs by s... 33592537
Unchecked IC50 = 13330.0 nM 4.88 Antiproliferative activity against human MINO cells measured after 72 hrs by CCK... 33592537
T84 IC50 = 14940.0 nM 4.83 Antiproliferative activity against human T84 cells measured after 72 hrs by sulf... 33592537
HT-29 IC50 = 17590.0 nM 4.75 Antiproliferative activity against human HT-29 cells measured after 72 hrs by su... 33592537
COLO 205 IC50 = 18290.0 nM 4.74 Antiproliferative activity against human COLO 205 cells measured after 72 hrs by... 33592537
COLO-678 IC50 = 20730.0 nM 4.68 Antiproliferative activity against human COLO 678 cells measured after 72 hrs by... 33592537
HCT-8 IC50 = 21760.0 nM 4.66 Antiproliferative activity against human HCT8 cells measured after 72 hrs by sul... 33592537
SW480 IC50 = 22660.0 nM 4.64 Antiproliferative activity against human SW480 cells measured after 72 hrs by su... 33592537
HCT-116 IC50 = 25760.0 nM 4.59 Antiproliferative activity against human HCT116 cells measured after 72 hrs by s... 33592537
LoVo IC50 = 26350.0 nM 4.58 Antiproliferative activity against human Lovo cells measured after 72 hrs by sul... 33592537
Caco-2 IC50 = 28020.0 nM 4.55 Antiproliferative activity against human Caco2 cells measured after 72 hrs by su... 33592537
SW-620 IC50 = 29560.0 nM 4.53 Antiproliferative activity against human SW620 cells measured after 72 hrs by su... 33592537
GES1 IC50 = 41810.0 nM 4.38 Antiproliferative activity against human GES1 cells measured after 72 hrs by sul... 33592537
Unchecked IC50 = 47890.0 nM 4.32 Antiproliferative activity against human GM00637 cells measured after 72 hrs by ... 33592537
WI-38 IC50 = 50940.0 nM 4.29 Antiproliferative activity against human WI-38 cells measured after 72 hrs by su... 33592537

Literature References

PubMed DOI Target Context # Activities
33592537 10.1016/j.ejmech.2021.113274 HT-29 18
33592537 10.1016/j.ejmech.2021.113274 Unchecked 13
33592537 10.1016/j.ejmech.2021.113274 ADMET 11
33592537 10.1016/j.ejmech.2021.113274 T84 4
33592537 10.1016/j.ejmech.2021.113274 COLO-678 4
33592537 10.1016/j.ejmech.2021.113274 SW480 4
33592537 10.1016/j.ejmech.2021.113274 COLO 205 1
33592537 10.1016/j.ejmech.2021.113274 HCT-8 1
33592537 10.1016/j.ejmech.2021.113274 HCT-116 1
33592537 10.1016/j.ejmech.2021.113274 LoVo 1
33592537 10.1016/j.ejmech.2021.113274 Caco-2 1
33592537 10.1016/j.ejmech.2021.113274 SW-620 1
33592537 10.1016/j.ejmech.2021.113274 GES1 1
33592537 10.1016/j.ejmech.2021.113274 WI-38 1

Data from ChEMBL 36 via Core Engine