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Compound Detail

CHEMBL5856150

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Cc1cc(Nc2cc3ncccc3c(N[C@@H]3C[C@H]4CC[C@@H](C3)N4C(=O)C(F)F)n2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5856150
Phase Preclinical
Structure Type MOL
InChI Key NXQPVBKWWDJCIC-ZSOGYDGISA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
3.60
ALogP
6
HBA
3
HBD
98.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F2N7O
MW 427.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

Ki 11 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 9.26 7.9533 0.6 3
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 9.26 9.26 0.6 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 9.26 7.9533 0.6 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 7.3 7.3 50.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK1 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK3 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.55 nM 9.26 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK1 Ki = 0.55 nM 9.26 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Tyrosine-protein kinase JAK2 Ki = 50.0 nM 7.3 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK3 Ki = 50.0 nM 7.3 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 50.0 nM 7.3 Biochemical JAK Assay: A panel of four LanthaScreen JAK biochemical assays (JAK1... -
Tyrosine-protein kinase JAK2 Ki = 50.0 nM 7.3 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Tyrosine-protein kinase JAK3 Ki = 50.0 nM 7.3 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 50.0 nM 7.3 Biochemical JAK Assays: A panel of four LanthaScreen JAK biochemical assays (JAK... -

Data from ChEMBL 36 via Core Engine