Sugi Predict

Sugi Predict / Compounds / SCHEMBL4661570

SCHEMBL4661570

SCHEMBL4661570

COc1ccccc1C(c1ccnc2ccccc12)C(C#N)(Cc1cccnc1)C(=O)O

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 2/20 0.40
▸ DHODH Q02127 1/20 0.39
▸ P2RX7 Q99572 4/20 0.38
▸ ALDH1A1 P00352 3/20 0.38
▸ USP2 O75604 1/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CYP2D6 P10635 1/20 0.38
▸ ALOX15 P16050 1/20 0.38
▸ TSHR P16473 1/20 0.38
▸ CYP2C19 P33261 1/20 0.38
▸ HSD17B10 Q99714 1/20 0.38
▸ IDO1 P14902 1/20 0.38
▸ MEN1 O00255 2/20 0.37
▸ KMT2A Q03164 2/20 0.37
▸ POLB P06746 1/20 0.37
▸ NOTUM Q6P988 2/20 0.37
▸ GAA P10253 1/20 0.37
▸ PKM P14618 1/20 0.37
▸ MAPK1 P28482 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
SCHEMBL5421742 0.91 P2RX7 (0.37) MAPTDHODHP2RX7ALDH1A1USP2
SCHEMBL4661571 0.88 MAPK1 (0.45) MAPTALDH1A1USP2CYP1A2CYP3A4
SCHEMBL4660100 0.88 MAPK1 (0.45) MAPTALDH1A1USP2CYP1A2CYP3A4
SCHEMBL5686577 0.88 MAPK1 (0.45) MAPTALDH1A1USP2CYP1A2CYP3A4
SCHEMBL4659905 0.88 MAPK1 (0.45) MAPTALDH1A1USP2CYP1A2CYP3A4
SCHEMBL4660016 0.84 KDM4E (0.38) MAPTP2RX7ALDH1A1ALOX15MEN1
SCHEMBL5430666 0.81 MAPK1 (0.46) MAPTALDH1A1USP2CYP1A2CYP3A4
SCHEMBL4659913 0.80 ESR1 (0.42) MAPTP2RX7ALOX15HSD17B10POLB
SCHEMBL4661405 0.78 MAPK1 (0.43) MAPTP2RX7ALDH1A1USP2CYP1A2
SCHEMBL4660129 0.78 ESR1 (0.44) ALDH1A1CYP2D6CYP2C19HSD17B10MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1620102-B1 3-(1-NAPHTHYL)-2-CYANOPROPANOIC ACID DERIVATIVES AS ESTROGEN RECEPTOR LIGANDS WYETH CORP (US) 2008-12-24 — — EP disclosed
US-20070299105-A1 2-Cyanopropanoic Acid Amide and Ester Derivatives and Methods of Their Use WYETH (US) 2007-12-27 — — US disclosed
EP-1620102-A2 3-(1-NAPHTHYL)-2-CYANOPROPANOIC ACID DERIVATIVES AS ESTROGEN RECEPTOR LIGANDS Wyeth (US) 2006-02-01 — — EP disclosed
US-20050256132-A1 Use of ER selective NF-kB inhibitors for the treatment of sepsis WYETH (US) 2005-11-17 — — US disclosed
US-20050004164-A1 2-Cyanopropanoic acid amide and ester derivatives and methods of their use WYETH 2005-01-06 — — US disclosed
WO-2004099150-A2 3-(1-NAPHTHYL)-2-CYANOPROPANOIC ACID DERIVATIVES AS ESTROGEN RECEPTOR LIGANDS WYETH (US) 2004-11-18 — — 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 (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-20050256132-A1 Use of ER selective NF-kB inhibitors for the treatment of sepsis NFKBIA, IKBKB, NFKB2 MAPT 3590/4885DHODH 3885/4885P2RX7 2746/4885
US-20070299105-A1 2-Cyanopropanoic Acid Amide and Ester Derivatives and Methods of Their Use HCAR2, PCCA, MCCC2 MAPT 4643/4885DHODH 2043/4885P2RX7 2603/4885
US-20050004164-A1 2-Cyanopropanoic acid amide and ester derivatives and methods of their use HCAR2, PCCA, MCCC2 MAPT 4688/4885DHODH 2044/4885P2RX7 3191/4885

“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.