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Compound Detail

CHEMBL1991640

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O=c1[nH]sc2c1c(=O)c1cc(F)c(NCc3ccccc3)c(F)c1n2C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1991640
Phase Preclinical
Structure Type MOL
InChI Key GQHSVFWCNBWKGM-UHFFFAOYSA-N
26
Targets
26
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.13
ALogP
5
HBA
2
HBD
66.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15F2N3O2S
MW 399.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.69

Activity Summary

Ki 26 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 6.9 6.9 125.9 1
Death-associated protein kinase 3
CHEMBL2468
 Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
 Ki 6.1 6.1 794.3 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.9 5.9 1258.9 1
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 5.9 5.9 1258.9 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase 12
CHEMBL4674
 Ki 5.8 5.8 1584.9 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 Ki 5.7 5.7 1995.3 1
Protein kinase C delta type
CHEMBL2996
 Ki 5.7 5.7 1995.3 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
 Ki 5.7 5.7 1995.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
 Ki 5.6 5.6 2511.9 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 Ki 5.6 5.6 2511.9 1
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 Ki 5.5 5.5 3162.3 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 5.4 5.4 3981.1 1
Aurora kinase A
CHEMBL4722
 Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
 Ki 5.3 5.3 5011.9 1
MAP kinase-activated protein kinase 3
CHEMBL4670
 Ki 5.3 5.3 5011.9 1
Mitogen-activated protein kinase 13
CHEMBL2939
 Ki 5.3 5.3 5011.9 1
Protein kinase C gamma type
CHEMBL2938
 Ki 5.3 5.3 5011.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 5.3 5.3 5011.9 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Inhibitor of nuclear factor kappa-B kinase subunit beta Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-beta serine/threonine-protein kinase Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 12 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-activated protein kinase 2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Inhibitor of nuclear factor kappa-B kinase subunit alpha Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine