Sugi Predict

Sugi Predict / Compounds / SCHEMBL802516

SCHEMBL802516

SCHEMBL802516

Cc1ccccc1-c1cc(Nc2n[nH]c(C3CC3)n2)cc(C2CCNCC2)n1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ RAB9A P51151 1/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ IGF1R P08069 1/20 0.37
▸ GABRA1 P14867 1/20 0.35
▸ GABRB2 P47870 1/20 0.35
▸ HTR2C P28335 2/20 0.35
▸ PLAT P00750 1/20 0.35
▸ CYP1A2 P05177 3/20 0.34
▸ HSD17B10 Q99714 1/20 0.34
▸ KCNH2 Q12809 1/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ JAK2 O60674 3/20 0.33
▸ JAK3 P52333 3/20 0.33
▸ PTK2 Q05397 3/20 0.33
▸ SMYD2 Q9NRG4 1/20 0.33

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
SCHEMBL12620479 0.85 HTR2C (0.39) HTR2CPLATCYP1A2ACP1
SCHEMBL802687 0.81 PAK4 (0.43) ALDH1A1IGF1RGABRA1GABRB2HTR2C
SCHEMBL802068 0.79 FADS1 (0.41) GABRA1GABRB2HTR2CPLATCYP1A2
SCHEMBL802833 0.75 ACP1 (0.47) NPC1ALDH1A1RAB9ASMN1; SMN2CYP1A2
SCHEMBL802067 0.72 AURKA (0.38) ALDH1A1IGF1RCYP1A2CYP3A4CYP2D6
SCHEMBL802064 0.69 GSK3A (0.42) CYP1A2SMYD2
SCHEMBL12619885 0.69 DHODH (0.43) IGF1RHTR2CPLATCYP1A2ACP1
SCHEMBL801685 0.66 GSK3B (0.47) CYP1A2CYP3A4CYP2D6
SCHEMBL10887487 0.65 GABRA1 (0.48) GABRA1GABRB2HTR2CPLATCYP1A2
SCHEMBL12619886 0.65 CYP1A2 (0.43) HTR2CPLATCYP1A2CCNT1CCNE1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8633210-B2 Triazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-21 — — US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 — — US disclosed
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-22 — — US disclosed
US-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-07 — — US disclosed
US-7473691-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-01-06 — — 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-20100256170-A1 PYRAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, CDK3, GSK3A NPC1 3611/4885ALDH1A1 4625/4885RAB9A 3188/4885
US-20120071657-A1 TRIAZOLE COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS GSK3B, GSK3A, CDK19 NPC1 2844/4885ALDH1A1 4768/4885RAB9A 638/4885

“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.