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Compound Detail

CHEMBL5997591

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CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(C)C)[C@H](C(=O)N3CC(C)(N(C)C)C3)C4)n[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5997591
Phase Preclinical
Structure Type MOL
InChI Key WIICDYUXOKRMJM-SANMLTNESA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

559.7
MW (Da)
4.32
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38FN7O2
MW 559.69
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.61

Activity Summary

Ki 16 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 10.89 10.89 0.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 10.22 10.07 0.1 6
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 9.6 9.5117 0.2 6
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 9.4 9.4 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Ki = 0.013 nM 10.89 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK2 Ki = 0.013 nM 10.89 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.06 nM 10.22 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK1 Ki = 0.079 nM 10.1 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.079 nM 10.1 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.1 nM 10.0 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.1 nM 10.0 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK1 Ki = 0.1 nM 10.0 Biochemical JAK Kinase Assay: Assay 1: A panel of four LanthaScreen JAK biochemi... -
Tyrosine-protein kinase JAK3 Ki = 0.25 nM 9.6 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK3 Ki = 0.316 nM 9.5 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.316 nM 9.5 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.32 nM 9.49 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.32 nM 9.49 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK3 Ki = 0.32 nM 9.49 Biochemical JAK Kinase Assay: Assay 1: A panel of four LanthaScreen JAK biochemi... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.398 nM 9.4 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.398 nM 9.4 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -

Data from ChEMBL 36 via Core Engine