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Compound Detail

CHEMBL5403145

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COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)ncn2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403145
Phase Preclinical
Structure Type MOL
InChI Key BUEXWHUMUYQITQ-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
10
PK Parameters
17
Publications
0
Known Names

Molecular Properties

899.8
MW (Da)
5.18
ALogP
13
HBA
3
HBD
198.9
PSA (Ų)
0.18
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H44Cl2N10O8
MW 899.79
Aromatic Rings 4
Heavy Atoms 63
NP-Likeness -0.94

Activity Summary

IC50 6 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H716
CHEMBL2366106
 IC50 8.49 8.49 3.2 1
SNU-16
CHEMBL613529
 IC50 8.43 8.43 3.7 1
BaF3
CHEMBL614524
 IC50 7.99 7.25 10.3 3
KATO III stomach cancer cell line
CHEMBL612700
 IC50 7.54 7.54 29.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 421.61 ng.hr.mL-1 Rattus norvegicus
AUC 387.27 ng.hr.mL-1 Rattus norvegicus
CL 121.49 mL.min-1.kg-1 Rattus norvegicus
Cmax 728.28 nM Rattus norvegicus
Cmax 91.21 nM Rattus norvegicus
F 13.07 % Rattus norvegicus
T1/2 0.97 hr Rattus norvegicus
T1/2 1.47 hr Rattus norvegicus
Tmax 0.083 hr Rattus norvegicus
Tmax 2.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H716 IC50 = 3.2 nM 8.49 Antiproliferative activity against human NCI-H716 cells assessed as reduction in... 37220310
SNU-16 IC50 = 3.7 nM 8.43 Antiproliferative activity against human SNU-16 cells assessed as reduction in c... 37220310
BaF3 IC50 = 10.3 nM 7.99 Antiproliferative activity against mouse BaF3 cells expressing Tel-FGFR2 assesse... 37220310
KATO III stomach cancer cell line IC50 = 29.1 nM 7.54 Antiproliferative activity against human KATO III stomach cancer cell line asses... 37220310
BaF3 IC50 = 125.2 nM 6.9 Antiproliferative activity against mouse BaF3 cells expressing Tel-FGFR1 assesse... 37220310
BaF3 IC50 = 139.2 nM 6.86 Antiproliferative activity against mouse BaF3 cells expressing Tel-FGFR3 assesse... 37220310

Literature References

PubMed DOI Target Context # Activities
37220310 10.1021/acs.jmedchem.3c00150 ADMET 26
37220310 10.1021/acs.jmedchem.3c00150 Protein cereblon/FGFR2 13
37220310 10.1021/acs.jmedchem.3c00150 SNU-16 5
37220310 10.1021/acs.jmedchem.3c00150 BaF3 4
37220310 10.1021/acs.jmedchem.3c00150 Fibroblast growth factor receptor 2 3
37220310 10.1021/acs.jmedchem.3c00150 Fibroblast growth factor receptor 3
37220310 10.1021/acs.jmedchem.3c00150 Macrophage colony-stimulating factor 1 receptor 2
37220310 10.1021/acs.jmedchem.3c00150 Fibroblast growth factor receptor 3 2
37220310 10.1021/acs.jmedchem.3c00150 KATO III stomach cancer cell line 2
37220310 10.1021/acs.jmedchem.3c00150 Mitogen-activated protein kinase kinase kinase 4 1
37220310 10.1021/acs.jmedchem.3c00150 Tyrosine-protein kinase ABL1 1
37220310 10.1021/acs.jmedchem.3c00150 Fibroblast growth factor receptor 1 1
37220310 10.1021/acs.jmedchem.3c00150 Fibroblast growth factor receptor 4 1
37220310 10.1021/acs.jmedchem.3c00150 NCI-H716 1
37220310 10.1021/acs.jmedchem.3c00150 NCI-H1975 1
37220310 10.1021/acs.jmedchem.3c00150 MV4-11 1
37220310 10.1021/acs.jmedchem.3c00150 HEK-293T 1

Data from ChEMBL 36 via Core Engine