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Compound Detail

CHEMBL1997554

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NC(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1997554
Phase Preclinical
Structure Type MOL
InChI Key OFPXYNMQWVCVKZ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

373.3
MW (Da)
4.08
ALogP
5
HBA
3
HBD
92.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14F3N5O
MW 373.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.39

Activity Summary

Ki 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homeodomain-interacting protein kinase 2
CHEMBL4576
 Ki 8.4 8.4 4.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 Ki 8.3 8.3 5.0 1
Cell division cycle 7-related protein kinase
CHEMBL5443
 Ki 8.3 8.3 5.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 7.6 7.6 25.1 1
Cyclin-dependent kinase 9
CHEMBL3116
 Ki 7.4 7.4 39.8 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Ki 7.4 7.4 39.8 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Ki 6.7 6.7 199.5 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homeodomain-interacting protein kinase 2 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cell division cycle 7-related protein kinase Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 7 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine