Sugi Predict

Sugi Predict / Compounds / SCHEMBL2526423

SCHEMBL2526423

SCHEMBL2526423

N#Cc1cc(F)ccc1-n1cncn1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.41
▸ CYP2C9 P11712 2/20 0.41
▸ CYP1A2 P05177 1/20 0.41
▸ CYP2C19 P33261 1/20 0.41
▸ CYP19A1 P11511 2/20 0.39
▸ S1PR3 Q99500 1/20 0.39
▸ P2RX3 P56373 1/20 0.38
▸ P2RX2 Q9UBL9 1/20 0.38
▸ KDM4E B2RXH2 3/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ TSHR P16473 1/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ HSD17B10 Q99714 1/20 0.37
▸ ALOX5AP P20292 1/20 0.36
▸ MEN1 O00255 2/20 0.36
▸ KMT2A Q03164 2/20 0.36
▸ MALT1 Q9UDY8 1/20 0.34

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
SCHEMBL2076101 0.88 S1PR3 (0.41) CYP3A4CYP2C9CYP1A2CYP2C19CYP19A1
SCHEMBL5475832 0.81 S1PR3 (0.45) CYP19A1S1PR3KDM4EALDH1A1MEN1
SCHEMBL14722741 0.81 P2RX3 (0.36) CYP3A4CYP2C9CYP1A2CYP2C19CYP19A1
SCHEMBL20335430 0.81 CYP1A2 (0.40) CYP3A4CYP2C9CYP1A2CYP2C19CYP19A1
SCHEMBL1842982 0.81 KDM4E (0.51) CYP3A4CYP2C9CYP1A2CYP2C19CYP19A1
SCHEMBL1485069 0.78 CYP3A4 (0.56) CYP3A4CYP2C9CYP1A2CYP2C19CYP19A1
SCHEMBL25077116 0.78 CYP19A1 (0.47) CYP3A4CYP2C9CYP1A2CYP2C19CYP19A1
SCHEMBL1841354 0.78 P2RX3 (0.36) CYP3A4CYP2C9CYP1A2CYP2C19CYP19A1
SCHEMBL1610377 0.78 ALDH1A1 (0.54) CYP3A4CYP2C9CYP1A2CYP2C19CYP19A1
SCHEMBL25077114 0.78 CYP19A1 (0.42) CYP3A4CYP2C9CYP1A2CYP2C19CYP19A1

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 44 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101360752-B Hiv integrase inhibitors BRISTOL MYERS SQUIBB CO 2012-09-05 — — CN disclosed
US-8039458-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 — — US disclosed
US-8039458-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 — — US disclosed
US-8039458-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 — — US disclosed
CN-1989141-B Bicyclic heterocycles as HIV integrase inhibitors BRISTOL MYERS SQUIBB CO 2010-06-16 — — CN disclosed
EP-1948666-B1 HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2010-03-17 — — EP disclosed
EP-1948666-B1 HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2010-03-17 — — EP disclosed
US-7511037-B2 N-[[4-fluoro-2-(5-methy-1H-1,2,4-triazol-1-yl)phenyl]methyl]-4-,6,7,9-tetrahydro-3-hydroxy-9,9-dimethyl-4-oxo-pyrimido[2,1-c][1,4]oxazine-2-carboxamide as an HIV integrase inhibitor BRISTOL-MYERS SQUIBB COMPANY (US) 2009-03-31 — — US disclosed
US-7511037-B2 N-[[4-fluoro-2-(5-methy-1H-1,2,4-triazol-1-yl)phenyl]methyl]-4-,6,7,9-tetrahydro-3-hydroxy-9,9-dimethyl-4-oxo-pyrimido[2,1-c][1,4]oxazine-2-carboxamide as an HIV integrase inhibitor BRISTOL-MYERS SQUIBB COMPANY (US) 2009-03-31 — — US disclosed
US-7511037-B2 N-[[4-fluoro-2-(5-methy-1H-1,2,4-triazol-1-yl)phenyl]methyl]-4-,6,7,9-tetrahydro-3-hydroxy-9,9-dimethyl-4-oxo-pyrimido[2,1-c][1,4]oxazine-2-carboxamide as an HIV integrase inhibitor BRISTOL-MYERS SQUIBB COMPANY (US) 2009-03-31 — — US disclosed
US-7157447-B2 Bicyclic heterocycles as HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2007-01-02 — — US disclosed
US-7157447-B2 Bicyclic heterocycles as HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2007-01-02 — — US disclosed
US-7157447-B2 Bicyclic heterocycles as HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2007-01-02 — — US disclosed
US-20060276466-A1 Bicyclic heterocycles as HIV integrase inhibitors NAIDU B N 2006-12-07 — — US disclosed
US-7144899-B2 Thrombin inhibitors MERCK & CO., INC. (US) 2006-12-05 — — US disclosed
US-20060199956-A1 Bicyclic heterocycles as HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2006-09-07 — — US disclosed
WO-2005118593-A1 BICYCLIC HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-12-15 — — WO disclosed
US-20050267105-A1 Bicyclic heterocycles as HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2005-12-01 — — US disclosed
US-20040073025-A1 Thrombin inhibitors MERCK SHARP & DOHME CORP. 2004-04-15 — — US disclosed
WO-2002064559-A2 THROMBIN INHIBITORS MERCK & CO., INC. (US) 2002-08-22 — — 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 (4 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-20060199956-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TYMP, IMPDH1 CYP3A4 280/4885CYP2C9 301/4885CYP1A2 335/4885
US-20060276466-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TYMP, IMPDH1 CYP3A4 280/4885CYP2C9 301/4885CYP1A2 335/4885
US-20050267105-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TYMP, IMPDH1 CYP3A4 280/4885CYP2C9 301/4885CYP1A2 335/4885
US-20040073025-A1 Thrombin inhibitors F2, F11, F10 CYP3A4 2153/4885CYP2C9 1106/4885CYP1A2 2117/4885

“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.