Sugi Predict

Sugi Predict / Compounds / SCHEMBL2802456

SCHEMBL2802456

SCHEMBL2802456

O=C(C(NCCO)c1ccccc1)N1CCc2c(cnc3[nH]nc(-c4ccccc4)c23)C1

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ BRD4 O60885 1/20 0.38
▸ CREBBP Q92793 1/20 0.38
▸ P2RX7 Q99572 4/20 0.38
▸ KDM4E B2RXH2 2/20 0.34
▸ ALDH1A1 P00352 2/20 0.34
▸ TSHR P16473 1/20 0.34
▸ HSD17B10 Q99714 1/20 0.34
▸ ROCK2 O75116 4/20 0.33
▸ HCRTR2 O43614 1/20 0.33
▸ ROCK1 Q13464 1/20 0.33
▸ KMT2A Q03164 1/20 0.32
▸ NAMPT P43490 2/20 0.32
▸ EP300 Q09472 3/20 0.32
▸ CDK4 P11802 1/20 0.32
▸ CCND1 P24385 1/20 0.32

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
SCHEMBL2510242 0.90 BRD4 (0.38) BRD4CREBBPP2RX7KDM4EALDH1A1
SCHEMBL12315749 0.89 KDM4E (0.33) BRD4CREBBPKDM4EALDH1A1TSHR
SCHEMBL2487346 0.84 P2RX7 (0.42) BRD4CREBBPP2RX7KDM4EALDH1A1
Trifluoroacetic Acid SCHEMBL2488017 0.84 DPP8 (0.34) KDM4EALDH1A1TSHRHSD17B10HCRTR2
SCHEMBL12315754 0.82 ALDH1A1 (0.34) KDM4EALDH1A1TSHRHSD17B10ROCK2
SCHEMBL12315747 0.81 BRD4 (0.38) BRD4CREBBPP2RX7KDM4EALDH1A1
Trifluoroacetic Acid SCHEMBL2487091 0.78 DPP8 (0.35) ROCK2HCRTR2
SCHEMBL2512524 0.78 NPC1 (0.51) P2RX7ALDH1A1TSHRROCK2KMT2A
SCHEMBL2806248 0.77 ABHD6 (0.31) P2RX7KDM4EALDH1A1TSHRHSD17B10
SCHEMBL2486158 0.77 CREBBP (0.36) BRD4CREBBPP2RX7KDM4EALDH1A1

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 BRD4 89/4885CREBBP 1697/4885P2RX7 1017/4885

“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.