Sugi Predict

Sugi Predict / Compounds / SCHEMBL2806628

SCHEMBL2806628

SCHEMBL2806628

COc1ccc(CCNC(=O)NC2CCc3c(cnc4[nH]ncc34)C2)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ROCK2 O75116 2/20 0.47
▸ ROCK1 Q13464 1/20 0.47
▸ KMT2A Q03164 2/20 0.44
▸ POLB P06746 1/20 0.44
▸ PAK1 Q13153 2/20 0.43
▸ CTSL P07711 1/20 0.41
▸ CTSS P25774 1/20 0.41
▸ CTSK P43235 1/20 0.41
▸ MAPK1 P28482 2/20 0.41
▸ SMN1; SMN2 Q16637 2/20 0.41
▸ NPC1 O15118 1/20 0.41
▸ RAB9A P51151 1/20 0.41
▸ ALDH1A1 P00352 1/20 0.41
▸ LMNA P02545 1/20 0.41
▸ NPSR1 Q6W5P4 1/20 0.41
▸ CYP1A2 P05177 2/20 0.40
▸ CYP3A4 P08684 2/20 0.40
▸ CYP2C9 P11712 2/20 0.40
▸ GAA P10253 1/20 0.40
▸ CYP2D6 P10635 1/20 0.40

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
SCHEMBL2803044 0.89 KMT2A (0.55) KMT2APOLBMAPK1SMN1; SMN2ALDH1A1
SCHEMBL2805664 0.88 EPHX1 (0.51) ROCK2ROCK1KMT2APOLBPAK1
SCHEMBL2802722 0.88 EPHX2 (0.49) ROCK2ROCK1SMN1; SMN2NPC1RAB9A
SCHEMBL2834357 0.83 ALDH1A1 (0.40) PAK1MAPK1ALDH1A1EPHX1
SCHEMBL2808042 0.83 ROCK2 (0.47) ROCK2ROCK1SMN1; SMN2LMNA
SCHEMBL2806964 0.80 HSD11B1 (0.37) ROCK2ROCK1SMN1; SMN2NPC1RAB9A
SCHEMBL2802252 0.79 EPHX1 (0.47) ROCK2ROCK1MAPK1LMNAEPHX1
SCHEMBL12338144 0.78 PAK1 (0.37) PAK1MAPK1
SCHEMBL2803861 0.78 RAB9A (0.53) KMT2APOLBPAK1SMN1; SMN2NPC1
SCHEMBL2806061 0.77 PDE4B (0.42) KMT2APAK1MAPK1ALDH1A1GAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 — — US disclosed
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 — — US disclosed
US-8263610-B2 Substituted imidazolyl-5,6-dihydrobenzo[N]isoquinoline compounds ARQULE, INC. (US) 2012-09-11 — — US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 — — US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 — — US disclosed
US-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS ARQULE, INC. (US) 2010-09-23 — — US disclosed
WO-2010078427-A1 SUBSTITUTED PYRAZOLO [3, 4-B] PYRIDINE COMPOUNDS ARQULE, INC. (US) 2010-07-08 — — WO 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 (1 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-20100239526-A1 SUBSTITUTED IMIDAZOLYL-5,6-DIHYDROBENZO[N]ISOQUINOLINE COMPOUNDS NQO1, IDH3B, IDH1 ROCK2 1391/4885ROCK1 1929/4885KMT2A 1795/4885

“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.