SCHEMBL51809

SCHEMBL51809

Cc1ncnn1-c1cc(F)ccc1CN

nearest known ligand 0.33

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAPK14 Q16539 3/20 0.33
MPO P05164 1/20 0.33
ATR Q13535 1/20 0.32
GABRG2 P18507 2/20 0.32
GABRB3 P28472 2/20 0.32
GABRA5 P31644 2/20 0.32
DPP4 P27487 2/20 0.32
CYP19A1 P11511 1/20 0.32
PDE2A O00408 2/20 0.31
KDM5A P29375 1/20 0.31
KDM4C Q9H3R0 1/20 0.31
KDM5B Q9UGL1 1/20 0.31
P2RX7 Q99572 2/20 0.31
PTGER1 P34995 1/20 0.31
MAPK1 P28482 1/20 0.30

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
Hydrochloric Acid SCHEMBL2529209 0.99 MAPK14 (0.33) MAPK14MPOATRGABRG2GABRB3
Hydrochloric Acid SCHEMBL2076893 0.99 MAPK14 (0.33) MAPK14MPOATRGABRG2GABRB3
SCHEMBL14101839 0.85 ATR (0.33) ATRGABRG2GABRB3GABRA5PDE2A
SCHEMBL12215789 0.83 KDM5A (0.32) MAPK14MPOKDM5AKDM4CKDM5B
SCHEMBL12646546 0.82 P2RX7 (0.34) PDE2AP2RX7
SCHEMBL12215790 0.81 NPC1 (0.35) MAPK14GABRG2GABRB3GABRA5DPP4
SCHEMBL13924970 0.80 MPO (0.31) MPO
Hydrochloric Acid SCHEMBL2528425 0.80 NPC1 (0.34) MAPK14GABRG2GABRB3GABRA5DPP4
Hydrochloric Acid SCHEMBL4042706 0.79 MPO (0.31) MPO
SCHEMBL14064642 0.78 P2RX7 (0.39) DPP4P2RX7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 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-7968541-B2 Crystalline form of N-[[4-fluoro-2-(5-methyl-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, sodium salt monohydrate BRISTOL-MYERS SQUIBB COMPANY (US) 2011-06-28 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
EP-1948666-B1 HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2010-03-17 EP disclosed
EP-1745052-B9 HIV INTEGRASE INHIBITORS: CYCLIC PYRIMIDINONE COMPOUNDS BRISTOL MYERS SQUIBB CO (US) 2009-10-28 EP disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 US disclosed
US-20090253692-A1 CRYSTALLINE FORM OF N-[[4-FLUORO-2-(5-METHYL-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, SODIUM SALT MONOHYDRATE BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 US disclosed
WO-2007059125-A2 HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-24 WO disclosed
WO-2007058646-A1 HIV INTEGRASE INHIBITORS: CYCLIC PYRIMIDINONE COMPOUNDS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-05-24 WO disclosed
US-20070112190-A1 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-05-17 US disclosed
US-20070112190-A1 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-05-17 US disclosed
US-20070111984-A1 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-05-17 US disclosed
US-20070111984-A1 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-05-17 US 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
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

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-20090253692-A1 CRYSTALLINE FORM OF N-[[4-FLUORO-2-(5-METHYL-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, SODIUM SALT MONOHYDRATE SLC28A1, SLC5A1, SLC28A2 MAPK14 534/4885MPO 3204/4885ATR 4484/4885
US-20070112190-A1 HIV integrase inhibitors TYMP, POLN, IMPDH1 MAPK14 3333/4885MPO 3937/4885ATR 363/4885
US-20070111984-A1 HIV integrase inhibitors TYMP, POLN, IMPDH1 MAPK14 3333/4885MPO 3937/4885ATR 363/4885
US-20090253677-A1 HIV Integrase Inhibitors DNTT, POLB, UNG MAPK14 1807/4885MPO 4173/4885ATR 265/4885

“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.