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Compound Detail

CHEMBL5979950

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

Basic Information

ChEMBL ID CHEMBL5979950
Phase Preclinical
Structure Type MOL
InChI Key LKYNKWVSJBBRNP-SANMLTNESA-N
4
Targets
36
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

545.7
MW (Da)
3.93
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36FN7O2
MW 545.66
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.77

Activity Summary

Ki 35 meas. best 10.8
IC50 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 10.8 10.75 0.0 8
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 10.4 10.364 0.0 10
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 10.1 9.98 0.1 10
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 9.5 9.4943 0.3 7
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Ki = 0.016 nM 10.8 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK2 Ki = 0.016 nM 10.8 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK2 Ki = 0.016 nM 10.8 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK2 Ki = 0.016 nM 10.8 LanthaScreen JAK Biochemical Assays (JAK1, 2, 3 and Tyk2): A panel of four Lanth... -
Tyrosine-protein kinase JAK2 Ki = 0.02 nM 10.7 Biochemical JAK Kinase Assay: Assay 1: A panel of four LanthaScreen JAK biochemi... -
Tyrosine-protein kinase JAK2 Ki = 0.02 nM 10.7 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK2 Ki = 0.02 nM 10.7 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK2 Ki = 0.02 nM 10.7 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.04 nM 10.4 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.04 nM 10.4 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.04 nM 10.4 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK1 Ki = 0.04 nM 10.4 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.04 nM 10.4 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK1 Ki = 0.04 nM 10.4 Biochemical JAK Kinase Assay: Assay 1: A panel of four LanthaScreen JAK biochemi... -
Tyrosine-protein kinase JAK1 Ki = 0.04 nM 10.4 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.04 nM 10.4 LanthaScreen JAK Biochemical Assays (JAK1, 2, 3 and Tyk2): A panel of four Lanth... -
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 = 0.06 nM 10.22 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.079 nM 10.1 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK3 Ki = 0.079 nM 10.1 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -

Data from ChEMBL 36 via Core Engine