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Compound Detail

CHEMBL46817

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Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46817
Phase Preclinical
Structure Type MOL
InChI Key FGGSNQOBRJVAKL-UHFFFAOYSA-N
26
Targets
28
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
4.03
ALogP
6
HBA
1
HBD
53.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5S
MW 325.44
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.80

Activity Summary

IC50 19 meas. best 7.4
Ki 9 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 Ki 8.16 8.16 6.9 1
Aurora kinase B
CHEMBL2185
 Ki 7.82 7.82 15.0 1
K562
CHEMBL385
 IC50 7.4 7.4 40.0 1
COLO 205
CHEMBL614561
 IC50 7.08 7.08 84.0 1
BXPC-3
CHEMBL614530
 IC50 7.03 7.03 93.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.96 6.96 110.0 1
MV4-11
CHEMBL613835
 IC50 6.96 6.96 110.0 1
HL-60
CHEMBL383
 IC50 6.89 6.89 128.0 1
HT-29
CHEMBL384
 IC50 6.89 6.89 128.0 1
HCT-116
CHEMBL394
 IC50 6.88 6.88 133.0 1
HuP-T4
CHEMBL1075478
 IC50 6.81 6.81 156.0 1
A2780
CHEMBL614004
 IC50 6.8 6.8 157.0 1
CCRF-CEM
CHEMBL382
 IC50 6.77 6.77 170.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.75 6.75 177.0 1
NCI-H460
CHEMBL396
 IC50 6.75 6.75 180.0 1
HeLa
CHEMBL399
 IC50 6.72 6.72 190.0 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 6.66 6.63 220.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.66 6.66 220.0 1
SAOS-2
CHEMBL614894
 IC50 6.5 6.5 320.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 Ki 6.24 6.24 575.0 1
Homo sapiens
CHEMBL372
 IC50 6.22 6.22 600.0 1
MCF7
CHEMBL387
 IC50 6.02 6.02 960.0 1
Cyclin-dependent kinase 4
CHEMBL331
 Ki 6.02 5.92 960.0 2
Cyclin-dependent kinase 1
CHEMBL308
 Ki 5.6 5.6 2520.0 1
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2600.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 Ki 5.4 5.4 4012.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2245.54 ng.hr.mL-1 Rattus norvegicus
CL 296130.0 mL.min-1.g-1 Rattus norvegicus
CL 70.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 900.0 nM Rattus norvegicus
F 7.0 % Rattus norvegicus
Fu 0.96 - Rattus norvegicus
T1/2 0.07833 hr Rattus norvegicus
T1/2 4.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A Ki = 6.9 nM 8.16 Inhibition of human recombinant Aurora A after 30 mins 20462263
Aurora kinase B Ki = 15.0 nM 7.82 Inhibition of human recombinant Aurora B after 60 mins 20462263
K562 IC50 = 40.0 nM 7.4 Cytotoxicity against human K562 cells after 96 hrs by MTT assay 20462263
COLO 205 IC50 = 84.0 nM 7.08 Cytotoxicity against human COLO205 cells after 96 hrs by MTT assay 20462263
BXPC-3 IC50 = 93.0 nM 7.03 Cytotoxicity against human BxPC3 cells after 96 hrs by MTT assay 20462263
MV4-11 IC50 = 110.0 nM 6.96 Cytotoxicity against human MV4-11 cells after 96 hrs by MTT assay 20462263
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Cytotoxicity against human MESSA cells after 96 hrs by MTT assay 20462263
HL-60 IC50 = 128.0 nM 6.89 Cytotoxicity against human HL60 cells after 96 hrs by MTT assay 20462263
HT-29 IC50 = 128.0 nM 6.89 Cytotoxicity against human HT-29 cells after 96 hrs by MTT assay 20462263
HCT-116 IC50 = 133.0 nM 6.88 Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay 20462263
HuP-T4 IC50 = 156.0 nM 6.81 Cytotoxicity against human HUPT4 cells after 96 hrs by MTT assay 20462263
A2780 IC50 = 157.0 nM 6.8 Cytotoxicity against human A2780 cells after 96 hrs by MTT assay 20462263
CCRF-CEM IC50 = 170.0 nM 6.77 Cytotoxicity against human CCRF-CEM cells after 96 hrs by MTT assay 20462263
NCI-H460 IC50 = 180.0 nM 6.75 Cytotoxicity against human NCI-H460 cells after 96 hrs by MTT assay 20462263
MIA PaCa-2 IC50 = 177.0 nM 6.75 Cytotoxicity against human MIAPaCa2 cells after 96 hrs by MTT assay 20462263
HeLa IC50 = 190.0 nM 6.72 Cytotoxicity against human HeLa cells after 96 hrs by MTT assay 20462263
Cyclin-dependent kinase 2 Ki = 220.0 nM 6.66 Inhibitory activity against human CDK2 (Cyclin dependent kinase 2) 15027857
Cyclin-dependent kinase 2/cyclin E1 IC50 = 220.0 nM 6.66 Inhibition of recombinant human His6-tagged CDK2/cyclin E expressed in baculovir... 29308120
Cyclin-dependent kinase 2 Ki = 251.0 nM 6.6 Inhibition of CDK2 20462263
SAOS-2 IC50 = 320.0 nM 6.5 Cytotoxicity against human Saos2 cells after 96 hrs by MTT assay 20462263

Literature References

PubMed DOI Target Context # Activities
20462263 10.1021/jm901913s Rattus norvegicus 6
20462263 10.1021/jm901913s Unchecked 6
20462263 10.1021/jm901913s A549 4
20462263 10.1021/jm901913s No relevant target 3
20462263 10.1021/jm901913s Liver microsomes 2
20462263 10.1021/jm901913s BXPC-3 1
20462263 10.1021/jm901913s HeLa 1
20462263 10.1021/jm901913s COLO 205 1
29308120 10.1039/C7MD00381A Cyclin-dependent kinase 2/cyclin E1 1
20462263 10.1021/jm901913s K562 1
20462263 10.1021/jm901913s CCRF-CEM 1
20462263 10.1021/jm901913s MV4-11 1
20462263 10.1021/jm901913s HL-60 1
20462263 10.1021/jm901913s NCI-H460 1
15027857 10.1021/jm0309957 Cyclin-dependent kinase 2 1
20462263 10.1021/jm901913s HuP-T4 1
20462263 10.1021/jm901913s SAOS-2 1
20462263 10.1021/jm901913s NON-PROTEIN TARGET 1
20462263 10.1021/jm901913s Caco-2 1
15027857 10.1021/jm0309957 Homo sapiens 1

Data from ChEMBL 36 via Core Engine