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Compound Detail

CHEMBL1987756

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O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1987756
Phase Preclinical
Structure Type MOL
InChI Key ZKZXNDJNWUTGDK-UHFFFAOYSA-N
27
Targets
27
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
3.58
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20BrN3O2S
MW 446.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.06

Activity Summary

Ki 27 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Ki 7.9 7.9 12.6 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 Ki 7.8 7.8 15.8 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.1 7.1 79.4 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 6.9 6.9 125.9 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 6.7 6.7 199.5 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 Ki 6.4 6.4 398.1 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 Ki 6.4 6.4 398.1 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 6.3 6.3 501.2 1
Protein kinase C delta type
CHEMBL2996
 Ki 6.3 6.3 501.2 1
Death-associated protein kinase 3
CHEMBL2468
 Ki 6.2 6.2 631.0 1
LIM domain kinase 1
CHEMBL3836
 Ki 6.1 6.1 794.3 1
Aurora kinase B
CHEMBL2185
 Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 Ki 5.7 5.7 1995.3 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
 Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
 Ki 5.5 5.5 3162.3 1
Protein kinase C zeta type
CHEMBL3438
 Ki 5.5 5.5 3162.3 1
Protein kinase C gamma type
CHEMBL2938
 Ki 5.5 5.5 3162.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 5.4 5.4 3981.1 1
Aurora kinase A
CHEMBL4722
 Ki 5.2 5.2 6309.6 1
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 5.1 5.1 7943.3 1
Mitogen-activated protein kinase 1
CHEMBL4040
 Ki 5.1 5.1 7943.3 1
Cyclin-dependent kinase 1
CHEMBL308
 Ki 5.1 5.1 7943.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cAMP-dependent protein kinase catalytic subunit alpha Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-beta serine/threonine-protein kinase Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Sgk2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
5'-AMP-activated protein kinase catalytic subunit alpha-1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C zeta type Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C gamma type Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MARK2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine