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Compound Detail

CHEMBL351706

BMS-214662
Phase I
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Phase I
N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1c[nH]cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351706
Name BMS-214662
Phase Phase I
Structure Type MOL
InChI Key OLCWFLWEHWLBTO-HSZRJFAPSA-N

Known Names

Bms 214662 Bms-214662
7
Targets
36
Activities
2
Assay Types
7
PK Parameters
20
Publications
2
Known Names
5
Indications

Molecular Properties

489.6
MW (Da)
4.17
ALogP
6
HBA
1
HBD
93.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C25H23N5O2S2
MW 489.63
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.54

Indications

Anemia, Refractory, with Excess of Blasts Leukemia, Myelogenous, Chronic, BCR-ABL Positive Leukemia, Promyelocytic, Acute Neoplasms Precursor Cell Lymphoblastic Leukemia-Lymphoma

Activity Summary

IC50 24 meas. best 9.68
EC50 12 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.68 7.7011 0.2 9
Protein farnesyltransferase
CHEMBL2094108
 IC50 9.15 8.8063 0.7 8
GTPase HRas
CHEMBL2167
 IC50 8.89 8.89 1.3 2
GTPase KRas
CHEMBL2189121
 IC50 8.08 7.2667 8.4 3
Unchecked
CHEMBL612545
 EC50 8.03 7.5763 9.4 8
NIH3T3
CHEMBL614822
 EC50 7.6 7.4333 25.0 3
HCT-116
CHEMBL394
 EC50 6.77 6.77 170.0 1
Geranylgeranyl transferase type I
CHEMBL2095164
 IC50 5.89 5.765 1300.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 5.7 mL.min-1.kg-1 Rattus norvegicus
CL 9.6 mL.min-1.kg-1 Homo sapiens
Cmax 20000.0 nM Rattus norvegicus
F 56.0 % Rattus norvegicus
MRT 1.4 hr Homo sapiens
T1/2 2.4 hr Rattus norvegicus
T1/2 1.6 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.21 nM 9.68 Inhibition of recombinant human FTase incubated for 30 mins in presence of [3H]F... 16222147
Unchecked IC50 = 0.67 nM 9.17 Inhibition of recombinant bovine FTase incubated for 30 mins in presence of [3H]... 16222147
Protein farnesyltransferase IC50 = 0.7 nM 9.15 Inhibition of Farnesyltransferase 14736242
GTPase HRas IC50 = 1.3 nM 8.89 Inhibition of human H-ras 34624823
GTPase HRas IC50 = 1.3 nM 8.89 Inhibition of HRAS (unknown origin) farnesylation 33228976
Protein farnesyltransferase IC50 = 1.3 nM 8.89 Inhibition of farnesyltransferase (unknown origin) assessed as HRAS farnesylatio... 23566315
Protein farnesyltransferase IC50 = 1.3 nM 8.89 Inhibition of farnesyltransferase 14741286
Protein farnesyltransferase IC50 = 1.35 nM 8.87 Inhibition of human recombinant FTase 28505447
Protein farnesyltransferase IC50 = 1.35 nM 8.87 Inhibition of purified recombinant human farnesyltransferase (FT) 11020273
Unchecked IC50 = 1.35 nM 8.87 Inhibition of FTase 20925433
Unchecked IC50 = 1.35 nM 8.87 Inhibition of human recombinant FTase 33228976
Protein farnesyltransferase IC50 = 1.4 nM 8.85 Inhibitory concentration against farnesyltransferase was determined 15055985
Protein farnesyltransferase IC50 = 1.4 nM 8.85 Inhibition of human FTase 23036952
Unchecked IC50 = 1.9 nM 8.72 Inhibition of FPTase (unknown origin) 33228976
Protein farnesyltransferase IC50 = 8.4 nM 8.08 Inhibition of farnesyltransferase (unknown origin) assessed as KRAS farnesylatio... 23566315
GTPase KRas IC50 = 8.4 nM 8.08 Inhibition of K-Ras (unknown origin) farnesylation 33228976
GTPase KRas IC50 = 8.4 nM 8.08 Inhibition of human K-ras 34624823
Unchecked EC50 = 9.4 nM 8.03 Inhibition of FTase in human DLD-1 cells expressing moderate level of P-gp1 usin... 16222147
Unchecked EC50 = 12.0 nM 7.92 Inhibition of FTase in human HCT-116 cells expressing low level of P-gp1 using R... 16222147
Unchecked EC50 = 12.0 nM 7.92 Inhibition of FTase in human DLD-1 cells expressing moderate level of P-gp1 usin... 16222147

Literature References

PubMed DOI Target Context # Activities
16222147 10.1097/00001813-200511000-00004 Unchecked 14
11020273 10.1021/jm000248z Rattus norvegicus 6
18426954 10.1124/dmd.108.020479 ADMET 4
33228976 10.1016/j.ejmech.2020.113006 GTPase KRas 3
33228976 10.1016/j.ejmech.2020.113006 Unchecked 3
20925433 10.1021/jm100189a Unchecked 2
33228976 10.1016/j.ejmech.2020.113006 GTPase HRas 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
16222147 10.1097/00001813-200511000-00004 NIH3T3 2
23566315 10.1021/jm3017706 Protein farnesyltransferase 2
14741286 10.1016/j.bmcl.2003.11.013 Mus musculus 2
14741286 10.1016/j.bmcl.2003.11.013 Unchecked 2
11020273 10.1021/jm000248z Geranylgeranyl transferase type I 2
11020273 10.1021/jm000248z Protein farnesyltransferase 2
15055985 10.1021/jm0305467 Protein farnesyltransferase 1
16983387 10.1038/nchembio818 Unchecked 1
23036952 10.1016/j.bmcl.2012.09.030 Protein farnesyltransferase 1
16222147 10.1097/00001813-200511000-00004 HCT-116 1
14741286 10.1016/j.bmcl.2003.11.013 Protein farnesyltransferase 1
14736242 10.1021/jm030434f Protein farnesyltransferase 1

Data from ChEMBL 36 via Core Engine