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Compound Detail

CHEMBL5219154

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CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219154
Phase Preclinical
Structure Type MOL
InChI Key PTEGFXAJWKBABH-ODHMYEOTSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

1000.9
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H65Cl2N9O13P2
MW 1000.85

Activity Summary

IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MC3T3-E1
CHEMBL4296463
 IC50 6.1 6.1 790.0 1
SAOS-2
CHEMBL614894
 IC50 6.1 6.1 790.0 1
U2OS
CHEMBL615023
 IC50 6.1 6.1 790.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MC3T3-E1 IC50 = 790.0 nM 6.1 Cytotoxicity against mouse MC3T3-E1 cells assessed as cell growth inhibition 35665692
U2OS IC50 = 790.0 nM 6.1 Cytotoxicity against human U2OS cells assessed as cell growth inhibition 35665692
SAOS-2 IC50 = 790.0 nM 6.1 Cytotoxicity against human SAOS-2 cells assessed as cell growth inhibition 35665692

Literature References

PubMed DOI Target Context # Activities
35665692 10.1016/j.ejmech.2022.114494 72 kDa type IV collagenase 1
35665692 10.1016/j.ejmech.2022.114494 ADMET 1
35665692 10.1016/j.ejmech.2022.114494 MC3T3-E1 1
35665692 10.1016/j.ejmech.2022.114494 U2OS 1
35665692 10.1016/j.ejmech.2022.114494 SAOS-2 1

Data from ChEMBL 36 via Core Engine