SCHEMBL17616403

SCHEMBL17616403

CCCS/C=C/c1ncccc1C

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTH P32929 2/20 0.38
NOS3 P29474 1/20 0.35
NOS1 P29475 1/20 0.35
NOS2 P35228 1/20 0.35
MAPT P10636 2/20 0.31
MAPK1 P28482 2/20 0.31
CYP1A2 P05177 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C19 P33261 1/20 0.31
METAP2 P50579 1/20 0.31
FDPS P14324 1/20 0.31
NPC1 O15118 2/20 0.30
RAB9A P51151 2/20 0.30
HPGD P15428 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30
PLAU P00749 1/20 0.30
KDM4E B2RXH2 1/20 0.30
CYP2A6 P11509 1/20 0.30
FGF23 Q9GZV9 1/20 0.30

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
SCHEMBL15948614 0.87 CTH (0.39) CTHNOS3NOS1NOS2MAPT
SCHEMBL12656588 0.83 NPC1 (0.33) MAPTMAPK1NPC1RAB9AHPGD
SCHEMBL24440652 0.76 NOS3 (0.39) CTHNOS3NOS1NOS2MAPT
SCHEMBL22239425 0.75 NOS3 (0.42) CTHNOS3NOS1NOS2MAPT
SCHEMBL9000307 0.71 NOS3 (0.45) CTHNOS3NOS1NOS2MAPT
SCHEMBL20091037 0.71 NOS3 (0.45) CTHNOS3NOS1NOS2MAPT
SCHEMBL7245275 0.71 NOS3 (0.45) CTHNOS3NOS1NOS2MAPT
SCHEMBL7245280 0.71 NOS3 (0.45) CTHNOS3NOS1NOS2MAPT
SCHEMBL6765340 0.71 NOS3 (0.45) CTHNOS3NOS1NOS2MAPT
SCHEMBL15692379 0.70 NOS3 (0.41) CTHNOS3NOS1NOS2MAPT

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170174691-A1 Protein Kinase Conjugates and Inhibitors CELGENE CAR LLC (BM) 2017-06-22 US disclosed
US-9504686-B2 ERK inhibitors and uses thereof CELGENE AVILOMICS RESEARCH, INC. (US) 2016-11-29 US disclosed
US-20160082008-A1 ERK INHIBITORS AND USES THEREOF BRISTOL-MYERS SQUIBB COMPANY 2016-03-24 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 (2 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-20170174691-A1 Protein Kinase Conjugates and Inhibitors MAP3K20, ADK, TTK CTH 935/4885NOS3 4194/4885NOS1 4100/4885
US-20160082008-A1 ERK INHIBITORS AND USES THEREOF MAP3K20, MAP3K1, MAPK3 CTH 4183/4885NOS3 2068/4885NOS1 2315/4885

“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.