Sugi Predict

Sugi Predict / Compounds / SCHEMBL2522385

SCHEMBL2522385

SCHEMBL2522385

NCc1cccc(C2(C(F)(F)F)NN2)c1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ PNMT P11086 1/20 0.40
▸ ENPP2 Q13822 1/20 0.40
▸ LOXL2 Q9Y4K0 4/20 0.39
▸ TAAR1 Q96RJ0 1/20 0.35
▸ NOS1 P29475 7/20 0.35
▸ NOS2 P35228 7/20 0.35
▸ NOS3 P29474 5/20 0.35
▸ MAOB P27338 1/20 0.35
▸ PRMT6 Q96LA8 1/20 0.34
▸ LOX P28300 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ NFKB1 P19838 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ KIF11 P52732 1/20 0.33
▸ KLKB1 P03952 1/20 0.33
▸ SLC6A4 P31645 1/20 0.33

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
SCHEMBL14619519 0.83 TRPA1 (0.34) ALDH1A1
SCHEMBL24209554 0.82 LOXL2 (0.41) LOXL2TAAR1MAOB
SCHEMBL24684153 0.81 KDM1A (0.32) —
SCHEMBL19871652 0.77 TSHR (0.44) ENPP2MAOBALDH1A1CYP3A4
SCHEMBL2528314 0.76 GABRA1 (0.41) PNMTENPP2LOXL2TAAR1NOS1
SCHEMBL26031233 0.76 PNMT (0.40) PNMTENPP2LOXL2TAAR1NOS1
SCHEMBL14216812 0.71 ALDH1A1 (0.36) MAOBALDH1A1KIF11
SCHEMBL19706116 0.70 ADRA2A (0.42) ALDH1A1CYP3A4SMN1; SMN2KIF11
SCHEMBL19871679 0.70 CA2 (0.50) NOS1
SCHEMBL3727746 0.69 KDM1A (0.49) ENPP2ALDH1A1CYP3A4SLC6A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8039458-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 — — US 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-7491819-B1 N-[4-Fluorophenyl)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) 2009-02-17 — — US disclosed
US-7491819-B1 N-[4-Fluorophenyl)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) 2009-02-17 — — US disclosed
US-7491819-B1 N-[4-Fluorophenyl)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) 2009-02-17 — — US disclosed
EP-1749011-B1 BICYCLIC HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2008-10-29 — — EP disclosed
EP-1948666-A1 HIV INTEGRASE INHIBITORS Bristol-Myers Squibb Company (US) 2008-07-30 — — EP disclosed
US-20070129379-A1 HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-06-07 — — US disclosed
WO-2007064316-A1 BICYCLIC HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-06-07 — — WO disclosed
US-7176196-B2 Bicyclic heterocycles as HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2007-02-13 — — US disclosed
US-7176196-B2 Bicyclic heterocycles as HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2007-02-13 — — US disclosed
EP-1749011-A1 BICYCLIC HETEROCYCLES AS HIV INTEGRASE INHIBITORS Bristol-Myers Squibb Company (US) 2007-02-07 — — EP 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-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

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-20070129379-A1 HIV INTEGRASE INHIBITORS TYMP, POLN, IMPDH1 PNMT 990/4885ENPP2 4171/4885LOXL2 4536/4885
US-20060199956-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TYMP, IMPDH1 PNMT 2408/4885ENPP2 4396/4885LOXL2 4655/4885
US-20060276466-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TYMP, IMPDH1 PNMT 2408/4885ENPP2 4396/4885LOXL2 4655/4885
US-20050267105-A1 Bicyclic heterocycles as HIV integrase inhibitors CCNI, TYMP, IMPDH1 PNMT 2408/4885ENPP2 4396/4885LOXL2 4655/4885

“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.