Sugi Predict

Sugi Predict / Compounds / SCHEMBL14754196

SCHEMBL14754196

SCHEMBL14754196

O=C(C(=O)N1CC2CN(Cc3ccccc3)CC2C1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.37
▸ GRIN2B Q13224 4/20 0.37
▸ CYP2C9 P11712 2/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CYP2C8 P10632 1/20 0.37
▸ CYP2D6 P10635 1/20 0.37
▸ CYP2B6 P20813 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37
▸ KCNH2 Q12809 1/20 0.37
▸ HCRTR1 O43613 5/20 0.33
▸ HCRTR2 O43614 5/20 0.33
▸ HRH3 Q9Y5N1 1/20 0.33
▸ HTT P42858 1/20 0.33
▸ MAPK14 Q16539 1/20 0.33
▸ LTA4H P09960 1/20 0.32
▸ GABRA1 P14867 1/20 0.32
▸ GABRG2 P18507 1/20 0.32
▸ GABRB3 P28472 1/20 0.32
▸ GABRA3 P34903 1/20 0.32
▸ GABRA2 P47869 1/20 0.32

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
SCHEMBL14754195 0.88 CYP3A4 (0.47) CYP3A4CYP2C9CYP1A2CYP2C8CYP2D6
SCHEMBL16142685 0.87 CYP3A4 (0.41) CYP3A4GRIN2BCYP2C9CYP1A2CYP2C8
SCHEMBL14746233 0.82 ALDH1A1 (0.35) CYP3A4CYP2C9CYP1A2CYP2C8CYP2D6
SCHEMBL16142763 0.81 CYP3A4 (0.40) CYP3A4CYP2C9CYP1A2CYP2C8CYP2D6
SCHEMBL14867761 0.80 CYP3A4 (0.47) CYP3A4CYP2C9CYP1A2CYP2C8CYP2D6
SCHEMBL2628937 0.80 CYP3A4 (0.57) CYP3A4CYP2C9CYP1A2CYP2C8CYP2D6
SCHEMBL16135264 0.80 CYP3A4 (0.39) CYP3A4CYP2C9CYP1A2CYP2C8CYP2D6
SCHEMBL13281880 0.79 CYP3A4 (0.50) CYP3A4CYP2C9CYP1A2CYP2C8CYP2D6
SCHEMBL16618503 0.79 CYP3A4 (0.36) CYP3A4CYP2C9CYP1A2CYP2C8CYP2D6
SCHEMBL12151985 0.79 CYP3A4 (0.47) CYP3A4CYP2C9CYP1A2CYP2C8CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2751119-B1 FUSED BICYCLIC DIAMINE DERIVATIVES AS HIV ATTACHMENT INHIBITORS VIIV HEALTHCARE UK NO 5 LTD (GB) 2016-11-23 — — EP disclosed
US-8835454-B2 Fused bicyclic diamine derivatives as HIV attachment inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-16 — — US disclosed
US-8835454-B2 Fused bicyclic diamine derivatives as HIV attachment inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-16 — — US disclosed
US-20130225635-A1 FUSED BICYCLIC DIAMINE DERIVATIVES AS HIV ATTACHMENT INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2013-08-29 — — US disclosed
US-20130225635-A1 FUSED BICYCLIC DIAMINE DERIVATIVES AS HIV ATTACHMENT INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2013-08-29 — — US disclosed
WO-2013033061-A1 FUSED BICYCLIC DIAMINE DERIVATIVES AS HIV ATTACHMENT INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2013-03-07 — — 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 (1 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-20130225635-A1 FUSED BICYCLIC DIAMINE DERIVATIVES AS HIV ATTACHMENT INHIBITORS CD4, GDI1, GDI2 CYP3A4 398/4885GRIN2B 390/4885CYP2C9 690/4885

“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.