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Compound Detail

CHEMBL5177696

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COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NO)c4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177696
Phase Preclinical
Structure Type MOL
InChI Key WWGLOQFMJUZFTJ-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

575.7
MW (Da)
5.10
ALogP
10
HBA
3
HBD
126.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H41N7O4
MW 575.71
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.04

Activity Summary

IC50 14 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.74 9.74 0.2 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.34 9.34 0.5 1
SNU-16
CHEMBL613529
 IC50 9.15 9.15 0.7 1
Unchecked
CHEMBL612545
 IC50 9.1 9.1 0.8 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.92 8.92 1.2 1
Histone deacetylase 1
CHEMBL325
 IC50 8.89 8.89 1.3 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.85 8.85 1.4 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.8 8.8 1.6 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.59 8.59 2.6 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.89 7.89 13.0 1
A2780
CHEMBL614004
 IC50 7.4 7.4 40.0 1
HCT-116
CHEMBL394
 IC50 6.09 6.09 820.0 1
K562
CHEMBL385
 IC50 5.61 5.61 2460.0 1
Jurkat
CHEMBL397
 IC50 4.82 4.82 15140.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 424.88 ng.hr.mL-1 Rattus norvegicus
AUC 491.25 ng.hr.mL-1 Rattus norvegicus
AUC 1557.12 ng.hr.mL-1 Rattus norvegicus
CL 80.64 mL.min-1.kg-1 Rattus norvegicus
Cmax 1940.21 nM Rattus norvegicus
Cmax 176.48 nM Rattus norvegicus
Cmax 768.62 nM Rattus norvegicus
F 43.83 % Rattus norvegicus
F 24.83 % Rattus norvegicus
T1/2 0.98 hr Rattus norvegicus
T1/2 1.83 hr Rattus norvegicus
T1/2 0.77 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.18 nM 9.74 Inhibition of FGFR1 (unknown origin) 36449947
Fibroblast growth factor receptor 3 IC50 = 0.46 nM 9.34 Inhibition of FGFR3 (unknown origin) 36449947
SNU-16 IC50 = 0.7 nM 9.15 Antiproliferative activity against human SNU-16 cells assessed as inhibition of ... 36449947
Unchecked IC50 = 0.8 nM 9.1 Antiproliferative activity against human KATO III stomach cancer cell line asses... 36449947
Fibroblast growth factor receptor 2 IC50 = 1.2 nM 8.92 Inhibition of FGFR2 (unknown origin) 36449947
Histone deacetylase 1 IC50 = 1.3 nM 8.89 Inhibition of HDAC1 (unknown origin) 36449947
Fibroblast growth factor receptor 4 IC50 = 1.4 nM 8.85 Inhibition of FGFR4 (unknown origin) 36449947
Histone deacetylase 2 IC50 = 1.6 nM 8.8 Inhibition of HDAC2 (unknown origin) 36449947
Histone deacetylase 6 IC50 = 2.6 nM 8.59 Inhibition of HDAC6 (unknown origin) 36449947
Histone deacetylase 8 IC50 = 13.0 nM 7.89 Inhibition of HDAC8 (unknown origin) 36449947
A2780 IC50 = 40.0 nM 7.4 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 36449947
HCT-116 IC50 = 820.0 nM 6.09 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36449947
K562 IC50 = 2460.0 nM 5.61 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36449947
Jurkat IC50 = 15140.0 nM 4.82 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 36449947

Literature References

PubMed DOI Target Context # Activities
36449947 10.1021/acs.jmedchem.2c01413 SNU-16 41
36449947 10.1021/acs.jmedchem.2c01413 ADMET 18
36449947 10.1021/acs.jmedchem.2c01413 Unchecked 13
36449947 10.1021/acs.jmedchem.2c01413 Histone deacetylase 4
36449947 10.1021/acs.jmedchem.2c01413 Fibroblast growth factor receptor 1 3
36449947 10.1021/acs.jmedchem.2c01413 HCT-116 3
36449947 10.1021/acs.jmedchem.2c01413 Proto-oncogene tyrosine-protein kinase receptor Ret 1
36449947 10.1021/acs.jmedchem.2c01413 Jurkat 1
36449947 10.1021/acs.jmedchem.2c01413 K562 1
36449947 10.1021/acs.jmedchem.2c01413 A2780 1
36449947 10.1021/acs.jmedchem.2c01413 Tyrosine-protein kinase Yes 1
36449947 10.1021/acs.jmedchem.2c01413 Histone deacetylase 1 1
36449947 10.1021/acs.jmedchem.2c01413 Vascular endothelial growth factor receptor 1 1
36449947 10.1021/acs.jmedchem.2c01413 Platelet-derived growth factor receptor alpha 1
36449947 10.1021/acs.jmedchem.2c01413 Histone deacetylase 8 1
36449947 10.1021/acs.jmedchem.2c01413 Histone deacetylase 2 1
36449947 10.1021/acs.jmedchem.2c01413 Fibroblast growth factor receptor 4 1
36449947 10.1021/acs.jmedchem.2c01413 Fibroblast growth factor receptor 3 1
36449947 10.1021/acs.jmedchem.2c01413 Fibroblast growth factor receptor 2 1
36449947 10.1021/acs.jmedchem.2c01413 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine