SCHEMBL8940835

SCHEMBL8940835

CC(=O)N1[C@H](C)CN(c2cccc(-c3c[nH]c4ncc(C(=O)NCCCN5CCN(C)CC5)cc34)n2)C[C@@H]1C

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 3/20 0.41
HTR1A P08908 7/20 0.40
HTR2A P28223 7/20 0.40
DRD3 P35462 7/20 0.40
HTR2C P28335 4/20 0.40
DRD2 P14416 4/20 0.40
TNIK Q9UKE5 3/20 0.40
SLC6A4 P31645 1/20 0.39
RAD52 P43351 1/20 0.39
CYP3A4 P08684 2/20 0.38
CIT O14578 1/20 0.38
JAK2 O60674 1/20 0.38
FLT3 P36888 1/20 0.38
GSK3B P49841 1/20 0.38
JAK3 P52333 1/20 0.38
MAP3K11 Q16584 1/20 0.37

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL8940712 0.89 PSMD14 (0.45) GSK3B
SCHEMBL8940859 0.86 CDK1 (0.44) ROCK1HTR1AHTR2ADRD3HTR2C
SCHEMBL8940554 0.85 MAP3K11 (0.44) ROCK1TNIKCYP3A4FLT3MAP3K11
SCHEMBL8940600 0.84 DYRK1A (0.43) ROCK1TNIKJAK3MAP3K11
SCHEMBL8940498 0.82 AXL (0.41) ROCK1FLT3GSK3BJAK3MAP3K11
SCHEMBL8940563 0.81 IGF1R (0.40) TNIKCYP3A4JAK3
SCHEMBL1038656 0.81 NEK1 (0.44) JAK3MAP3K11
SCHEMBL8940272 0.81 NEK1 (0.44) JAK3MAP3K11
SCHEMBL8940530 0.80 ABL1 (0.40) TNIKCYP3A4JAK3MAP3K11
SCHEMBL8941613 0.80 ROCK1 (0.43) ROCK1CYP3A4CITJAK2FLT3

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150152103-A1 AZAINDOLES USEFUL AS INHIBITORS OF JAK AND OTHER PROTEIN KINASES VERTEX PHARMACEUTICALS INCORPORATED 2015-06-04 US disclosed
US-20150152103-A1 AZAINDOLES USEFUL AS INHIBITORS OF JAK AND OTHER PROTEIN KINASES VERTEX PHARMACEUTICALS INCORPORATED 2015-06-04 US disclosed
US-8987454-B2 Azaindoles useful as inhibitors of JAK and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-03-24 US disclosed
US-8987454-B2 Azaindoles useful as inhibitors of JAK and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-03-24 US disclosed
US-8722889-B2 Azaindoles useful as inhibitors of JAK and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-05-13 US disclosed
US-8722889-B2 Azaindoles useful as inhibitors of JAK and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-05-13 US disclosed
US-8501446-B2 Azaindoles useful as inhibitors of JAK and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-08-06 US disclosed
US-20120258958-A1 AZAINDOLES USEFUL AS INHIBITORS OF JAK AND OTHER PROTEIN KINASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-11 US disclosed
US-20120258958-A1 AZAINDOLES USEFUL AS INHIBITORS OF JAK AND OTHER PROTEIN KINASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-11 US disclosed
US-8188281-B2 Azaindoles useful as inhibitors of JAK and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-05-29 US disclosed
US-8188281-B2 Azaindoles useful as inhibitors of JAK and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-05-29 US disclosed
US-20090176763-A1 Azaindoles useful as inhibitors of JAK and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED 2009-07-09 US disclosed
US-20090176763-A1 Azaindoles useful as inhibitors of JAK and other protein kinases VERTEX PHARMACEUTICALS INCORPORATED 2009-07-09 US disclosed
US-7507826-B2 Such as 3-(2-Methanesulfonyl-pyrimidin-4-yl)-5-pyridin-3-yl-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine; heart disease, diabetes, Alzheimer's disease, immunodeficiency disorders, inflammatory diseases, hypertension, allergic diseases, autoimmune diseases, destructive bone disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-03-24 US disclosed
US-7507826-B2 Such as 3-(2-Methanesulfonyl-pyrimidin-4-yl)-5-pyridin-3-yl-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine; heart disease, diabetes, Alzheimer's disease, immunodeficiency disorders, inflammatory diseases, hypertension, allergic diseases, autoimmune diseases, destructive bone disorders VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-03-24 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120258958-A1 AZAINDOLES USEFUL AS INHIBITORS OF JAK AND OTHER PROTEIN KINASES JAK3, JAK2, JAK1 ROCK1 333/4885HTR1A 3164/4885HTR2A 2537/4885
US-20090176763-A1 Azaindoles useful as inhibitors of JAK and other protein kinases JAK3, JAK2, JAK1 ROCK1 333/4885HTR1A 3164/4885HTR2A 2537/4885
US-20150152103-A1 AZAINDOLES USEFUL AS INHIBITORS OF JAK AND OTHER PROTEIN KINASES JAK3, JAK2, JAK1 ROCK1 333/4885HTR1A 3164/4885HTR2A 2537/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.