Sugi Predict

Sugi Predict / Compounds / SCHEMBL2076101

SCHEMBL2076101

SCHEMBL2076101

N#Cc1ccc(F)cc1-n1cncn1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ S1PR3 Q99500 1/20 0.41
▸ CYP19A1 P11511 7/20 0.39
▸ CYP3A4 P08684 3/20 0.38
▸ CYP2C9 P11712 3/20 0.38
▸ CYP2C19 P33261 2/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ KDM4E B2RXH2 3/20 0.37
▸ TSHR P16473 1/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ HSD17B10 Q99714 1/20 0.37
▸ CYP11B1 P15538 3/20 0.37
▸ CYP11B2 P19099 3/20 0.37
▸ ALDH1A1 P00352 1/20 0.35
▸ MEN1 O00255 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ FFAR4 Q5NUL3 1/20 0.34
▸ LMNA P02545 1/20 0.34
▸ HSP90AA1 P07900 1/20 0.34
▸ ADRA1A P35348 1/20 0.34
▸ CYP51A1 Q16850 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
SCHEMBL2526423 0.88 CYP3A4 (0.41) S1PR3CYP19A1CYP3A4CYP2C9CYP2C19
SCHEMBL25077473 0.81 CYP19A1 (0.36) S1PR3CYP19A1CYP3A4CYP2C9CYP2C19
SCHEMBL25077137 0.81 P2RX3 (0.42) S1PR3CYP19A1CYP3A4CYP2C9CYP2C19
SCHEMBL2484409 0.81 ALDH1A1 (0.46) S1PR3CYP19A1CYP2C9CYP2C19CYP1A2
SCHEMBL25762020 0.78 CYP19A1 (0.43) S1PR3CYP19A1CYP3A4CYP2C9CYP2C19
SCHEMBL25077413 0.78 CYP19A1 (0.42) S1PR3CYP19A1CYP11B1CYP11B2
SCHEMBL25077412 0.78 CYP19A1 (0.47) S1PR3CYP19A1CYP11B1CYP11B2
SCHEMBL1823760 0.77 CYP19A1 (0.42) CYP19A1CYP3A4CYP2C19KDM4ETSHR
SCHEMBL4040514 0.76 CYP2C9 (0.40) CYP19A1CYP3A4CYP2C9CYP2C19CYP1A2
SCHEMBL2075610 0.75 S1PR3 (0.43) S1PR3KDM4ECYP11B1CYP11B2ALDH1A1

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 70 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
US-7897592-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-03-01 — — US disclosed
US-7897592-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-03-01 — — US disclosed
US-7897592-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-03-01 — — 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-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-20060199956-A1 Bicyclic heterocycles as HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2006-09-07 — — US disclosed
US-20060106007-A1 HIV integrase inhibitors: cyclic pyrimidinone compounds ROBERT BOSCH GMBH (DE) 2006-05-18 — — US disclosed
WO-2005118590-A1 BICYCLIC HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-12-15 — — WO 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-20050267131-A1 Bicyclic heterocycles as HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2005-12-01 — — US disclosed
WO-2005113562-A1 HIV INTEGRASE INHIBITORS: CYCLIC PYRIMIDINONE COMPOUNDS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-12-01 — — WO disclosed
US-20050256109-A1 HIV integrase inhibitors: cyclic pyrimidinone compounds BRISTOL-MYERS SQUIBB COMPANY 2005-11-17 — — 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 (6 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-20060106007-A1 HIV integrase inhibitors: cyclic pyrimidinone compounds TYMP, TYMS, SAMHD1 S1PR3 2188/4885CYP19A1 1184/4885CYP3A4 762/4885
US-20050256109-A1 HIV integrase inhibitors: cyclic pyrimidinone compounds TYMP, TYMS, SAMHD1 S1PR3 2188/4885CYP19A1 1184/4885CYP3A4 762/4885
US-20060199956-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TYMP, IMPDH1 S1PR3 3871/4885CYP19A1 153/4885CYP3A4 280/4885
US-20060276466-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TYMP, IMPDH1 S1PR3 3871/4885CYP19A1 153/4885CYP3A4 280/4885
US-20050267105-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TYMP, IMPDH1 S1PR3 3871/4885CYP19A1 153/4885CYP3A4 280/4885
US-20050267131-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TOP1, APOBEC3C S1PR3 4116/4885CYP19A1 94/4885CYP3A4 161/4885

“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.