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Compound Detail

CHEMBL4161911

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CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@@H](O)C(C)(C)C2=N[C@H](CCC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161911
Phase Preclinical
Structure Type MOL
InChI Key HTKROCJPURXVPK-LYSNOJROSA-N
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

842.2
MW (Da)
5.50
ALogP
10
HBA
2
HBD
158.2
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C45H71N5O8S
MW 842.16
Aromatic Rings 1
Heavy Atoms 59
NP-Likeness 1.10

Activity Summary

IC50 4 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 9.08 9.08 0.8 1
HCT-116
CHEMBL394
 IC50 8.83 8.83 1.5 1
NCI-H727
CHEMBL1075545
 IC50 8.59 8.59 2.5 1
A498
CHEMBL614516
 IC50 8.47 8.47 3.4 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 0.83 nM 9.08 Antiproliferative activity against human HuH7 cells after 48 hrs by MTT assay 29057042
HCT-116 IC50 = 1.47 nM 8.83 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 29057042
NCI-H727 IC50 = 2.55 nM 8.59 Antiproliferative activity against human NCI-H727 cells after 48 hrs by MTT assa... 29057042
A498 IC50 = 3.35 nM 8.47 Antiproliferative activity against human A498 cells after 48 hrs by MTT assay 29057042

Literature References

PubMed DOI Target Context # Activities
29057042 10.1021/acsmedchemlett.7b00192 HUVEC 5
29057042 10.1021/acsmedchemlett.7b00192 A498 5
29057042 10.1021/acsmedchemlett.7b00192 NCI-H727 5
29057042 10.1021/acsmedchemlett.7b00192 Huh-7 4
29057042 10.1021/acsmedchemlett.7b00192 HCT-116 1
29057042 10.1021/acsmedchemlett.7b00192 No relevant target 1

Data from ChEMBL 36 via Core Engine