SCHEMBL13698778

SCHEMBL13698778

COc1cc(C(C)C)ncc1C(F)(F)F

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 8/20 0.41
HTR2C P28335 4/20 0.41
AURKA O14965 2/20 0.40
KDR P35968 2/20 0.40
AURKB Q96GD4 2/20 0.40
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
TSHR P16473 1/20 0.37
CRHBP P24387 1/20 0.37
CYP2C19 P33261 1/20 0.37
CRHR2 Q13324 1/20 0.37
HTR2B P41595 3/20 0.36
AAK1 Q2M2I8 1/20 0.36
LRRK2 Q5S007 3/20 0.36
HTR1A P08908 1/20 0.35
HTR1D P28221 1/20 0.35
HTR1E P28566 1/20 0.35
ADORA2A P29274 1/20 0.35
ADORA2B P29275 1/20 0.35
HTR7 P34969 1/20 0.35

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
SCHEMBL19366817 0.88 HTR2A (0.39) HTR2AHTR2CAURKAKDRAURKB
SCHEMBL26781033 0.84 LMNA (0.42) HTR2ACYP3A4AAK1
SCHEMBL18948445 0.80 CYP3A4 (0.38) CYP3A4CYP2D6TSHRCRHBPCYP2C19
SCHEMBL12299816 0.77 P2RX3 (0.41) HTR2ACYP3A4
SCHEMBL12828077 0.77 AURKA (0.42) HTR2AHTR2CAURKAKDRAURKB
SCHEMBL13939587 0.77 CYP3A4 (0.36) HTR2AHTR2CCYP3A4CYP2D6TSHR
SCHEMBL21859435 0.77 P2RX3 (0.41) KDR
SCHEMBL12828156 0.77 CYP3A4 (0.36) CYP3A4CYP2D6TSHRCRHBPCYP2C19
SCHEMBL18068089 0.77 CYP3A4 (0.36) HTR2CAURKAKDRAURKBCYP3A4
SCHEMBL12235180 0.76 P2RX3 (0.45)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3458066-B1 FUSED PYRAZINE DERIVATIVES USEFUL AS SOLUBLE GUANYLATE CYCLASE STIMULATORS MERCK SHARP & DOHME LLC (US) 2023-05-03 EP disclosed
US-10780092-B2 Fused pyrazine derivatives useful as soluble guanylate cyclase stimulators MERCK SHARP & DOHME CORP. (US) 2020-09-22 US disclosed
US-20190307753-A1 FUSED PYRAZINE DERIVATIVES USEFUL AS SOLUBLE GUANYLATE CYCLASE STIMULATORS MERCK SHARP & DOHME CORP. (US) 2019-10-10 US disclosed
US-20090227599-A1 SULFONYL-SUBSTITUTED BICYCLIC COMPOUNDS AS MODULATORS OF PPAR KALYPSYS, INC. (US) 2009-09-10 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 (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-20190307753-A1 FUSED PYRAZINE DERIVATIVES USEFUL AS SOLUBLE GUANYLATE CYCLASE STIMULATORS PDE2A, PDE3A, PDE5A HTR2A 333/4885HTR2C 1317/4885AURKA 4399/4885
US-10780092-B2 Fused pyrazine derivatives useful as soluble guanylate cyclase stimulators PDE2A, PDE3A, PDE5A HTR2A 326/4885HTR2C 1288/4885AURKA 4392/4885
US-20090227599-A1 SULFONYL-SUBSTITUTED BICYCLIC COMPOUNDS AS MODULATORS OF PPAR PPARG, PPARA, PPARD HTR2A 946/4885HTR2C 1022/4885AURKA 4820/4885

“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.