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Compound Detail

CHEMBL4586794

ABT-100
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Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586794
Name ABT-100
Phase Preclinical
Structure Type MOL
InChI Key HEUVRFNVTLGKMZ-SANMLTNESA-N
5
Targets
20
Activities
3
Assay Types
18
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.5
MW (Da)
5.04
ALogP
7
HBA
1
HBD
104.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C27H19F3N4O3
MW 504.47
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.02

Activity Summary

EC50 13 meas. best 9.7
IC50 5 meas. best 10.3
Ki 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein farnesyltransferase subunit beta
CHEMBL272
 IC50 10.3 10.3 0.1 1
Unchecked
CHEMBL612545
 IC50 10.3 10.1975 0.1 4
Unchecked
CHEMBL612545
 EC50 9.7 9.2456 0.2 9
Protein farnesyltransferase subunit beta
CHEMBL272
 EC50 9.14 9.095 0.7 2
NIH3T3
CHEMBL614822
 EC50 9.05 9.05 0.9 1
HCT-116
CHEMBL394
 EC50 8.21 8.21 6.1 1
Histamine H1 receptor
CHEMBL231
 Ki 5.0 5.0 10000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3010.0 ng.hr.mL-1 Rattus norvegicus
AUC 7700.0 ng.hr.mL-1 Canis lupus familiaris
AUC 450.0 ng.hr.mL-1 Rattus norvegicus
AUC 4620.0 ng.hr.mL-1 Rattus norvegicus
AUC 2840.0 ng.hr.mL-1 Canis lupus familiaris
CL 16.67 mL.min-1.kg-1 Rattus norvegicus
CL 5.667 mL.min-1.kg-1 Canis lupus familiaris
Cmax 0.08 ug.mL-1 Rattus norvegicus
Cmax 0.74 ug.mL-1 Rattus norvegicus
Cmax 0.28 ug.mL-1 Canis lupus familiaris
F 15.1 % Rattus norvegicus
F 30.7 % Rattus norvegicus
F 35.1 % Canis lupus familiaris
T1/2 2.3 hr Rattus norvegicus
T1/2 6.8 hr Canis lupus familiaris
T1/2 5.9 hr Canis lupus familiaris
Vd 5.6 L.kg-1 Rattus norvegicus
Vd 3.3 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.05 nM 10.3 Inhibition of recombinant human FTase incubated for 30 mins in presence of [3H]F... 16222147
Unchecked IC50 = 0.05 nM 10.3 Scintillation proximity assay (SPA) -
Unchecked IC50 = 0.05 nM 10.3 Scintillation proximity assay (SPA) -
Protein farnesyltransferase subunit beta IC50 = 0.05 nM 10.3 Affinity Biochemical interaction (Scintillation proximity assay (SPA)) EUB000028... -
Unchecked IC50 = 0.13 nM 9.89 Inhibition of recombinant bovine FTase incubated for 30 mins in presence of [3H]... 16222147
Unchecked EC50 = 0.2 nM 9.7 Inhibition of FTase in human HCT-15 cells expressing high level of P-gp1 using R... 16222147
Unchecked EC50 = 0.26 nM 9.59 Inhibition of FTase in human DLD-1 cells expressing moderate level of P-gp1 usin... 16222147
Unchecked EC50 = 0.4 nM 9.4 Inhibition of FTase in human DLD-1 cells expressing moderate level of P-gp1 usin... 16222147
Unchecked EC50 = 0.43 nM 9.37 Inhibition of FTase in human HCT-116 cells expressing low level of P-gp1 using R... 16222147
Unchecked EC50 = 0.73 nM 9.14 Immunoblot method to monitor prenylation inhibition of Ras -
Unchecked EC50 = 0.73 nM 9.14 Immunoblot method to monitor prenylation inhibition of Ras -
Protein farnesyltransferase subunit beta EC50 = 0.73 nM 9.14 Affinity On-target Cellular interaction (Western Blot (inhibition of Ras in NIH ... -
Unchecked EC50 = 0.73 nM 9.14 Inhibition of FTase in H-Ras transformed mouse NIH3T3 cells using Ras as substra... 16222147
Protein farnesyltransferase subunit beta EC50 = 0.9 nM 9.05 Affinity Phenotypic Cellular interaction (Soft agar colony forming assay (anchor... -
NIH3T3 EC50 = 0.9 nM 9.05 Inhibition of anchorage-independent growth in H-Ras transformed mouse NIH3T3 cel... 16222147
Unchecked EC50 = 1.1 nM 8.96 Inhibition of FTase in human HCT-15 cells expressing high level of P-gp1 using R... 16222147
Unchecked EC50 = 1.7 nM 8.77 Inhibition of FTase in human HCT-116 cells expressing low level of P-gp1 using R... 16222147
HCT-116 EC50 = 6.1 nM 8.21 Inhibition of anchorage-independent growth in human HCT-116 cells assessed as in... 16222147
Histamine H1 receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of H1 -
Histamine H1 receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of H1 -

Literature References

PubMed DOI Target Context # Activities
16222147 10.1097/00001813-200511000-00004 Unchecked 20
16222147 10.1097/00001813-200511000-00004 HCT-116 20
16222147 10.1097/00001813-200511000-00004 ADMET 18
- 10.6019/CHEMBL4507257 Unchecked 15
- 10.6019/CHEMBL4507257 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507257 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507257 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507257 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507257 Mast/stem cell growth factor receptor Kit 9
16222147 10.1097/00001813-200511000-00004 Mus musculus 6
- 10.6019/CHEMBL4507257 Histamine H1 receptor 4
- 10.6019/CHEMBL4507257 Lysosomal Pro-X carboxypeptidase 4
- 10.6019/CHEMBL4507257 Sodium-dependent dopamine transporter 4
- 10.6019/CHEMBL4507257 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507257 Sodium channel alpha subunit 4
- 10.6019/CHEMBL4507257 GABA-A receptor; anion channel 3
- 10.6019/CHEMBL4507257 Cannabinoid receptor 1 3
- 10.6019/CHEMBL4507257 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507257 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507257 Voltage-gated L-type calcium channel 3

Data from ChEMBL 36 via Core Engine