SCHEMBL6112666

SCHEMBL6112666

C[C@@H](n1cnc2cc(I)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

nearest known ligand 0.81

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 18/20 0.81
CYP2C9 P11712 14/20 0.81
CYP2C19 P33261 14/20 0.81
CYP1A2 P05177 9/20 0.81
CYP2D6 P10635 9/20 0.81
KCNH2 Q12809 4/20 0.81
LMNA P02545 2/20 0.54
CYP2B6 P20813 1/20 0.54
CYP3A5 P20815 1/20 0.54
CYP3A7 P24462 1/20 0.54
MAPK1 P28482 1/20 0.54
CYP3A43 Q9HB55 1/20 0.54
CYP46A1 Q9Y6A2 1/20 0.54
HSP90AA1 P07900 1/20 0.49
CYP19A1 P11511 1/20 0.49
CYP11B1 P15538 1/20 0.49
CYP11B2 P19099 1/20 0.49
ADRA1A P35348 1/20 0.49
CYP51A1 Q16850 1/20 0.49

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
SCHEMBL6112662 1.00 CYP3A4 (0.81) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6
SCHEMBL7801327 0.94 CYP3A4 (0.88) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6
SCHEMBL7801331 0.94 CYP3A4 (0.88) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6
SCHEMBL12895673 0.91 CYP3A4 (0.83) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6
Albaconazole SCHEMBL23900808 0.90 CYP3A4 (1.00) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6
SCHEMBL7813492 0.90 CYP3A4 (0.81) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6
Albaconazole SCHEMBL1262831 0.90 CYP3A4 (1.00) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6
SCHEMBL7813489 0.90 CYP3A4 (0.81) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6
Albaconazole SCHEMBL1262830 0.90 CYP3A4 (1.00) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6
SCHEMBL6112711 0.90 CYP3A4 (0.81) CYP3A4CYP2C9CYP2C19CYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10251885-B2 Azole antifungal compositions ALLERGAN PHARMACEUTICALS INTERNATIONAL LIMITED (IE) 2019-04-09 US claimed
EP-2434892-B1 AZOLE ANTIFUNGAL COMPOSITIONS PALAU PHARMA SA (ES) 2015-08-19 EP claimed
US-20120128612-A1 AZOLE ANTIFUNGAL COMPOSITIONS PALAU PHARMA, S.A. (ES) 2012-05-24 US claimed
EP-0783501-B9 PYRIMIDONE DERIVATIVES WITH ANTIFUNGAL ACTIVITY URIACH & CIA SA J (ES) 2001-07-25 EP claimed
EP-0783501-B1 PYRIMIDONE DERIVATIVES WITH ANTIFUNGAL ACTIVITY URIACH & CIA SA J (ES) 2001-01-10 EP claimed
WO-1997005130-A1 NEW PYRIMIDONE DERIVATIVES WITH ANTIFUNGAL ACTIVITY J. URIACH & CIA. S.A. (ES) 1997-02-13 WO claimed
US-10251885-B2 Azole antifungal compositions ALLERGAN PHARMACEUTICALS INTERNATIONAL LIMITED (IE) 2019-04-09 US disclosed
EP-2434892-B1 AZOLE ANTIFUNGAL COMPOSITIONS PALAU PHARMA SA (ES) 2015-08-19 EP disclosed
US-20120128612-A1 AZOLE ANTIFUNGAL COMPOSITIONS PALAU PHARMA, S.A. (ES) 2012-05-24 US disclosed
EP-0783501-B9 PYRIMIDONE DERIVATIVES WITH ANTIFUNGAL ACTIVITY URIACH & CIA SA J (ES) 2001-07-25 EP disclosed
EP-0783501-B1 PYRIMIDONE DERIVATIVES WITH ANTIFUNGAL ACTIVITY URIACH & CIA SA J (ES) 2001-01-10 EP disclosed
WO-1997005130-A1 NEW PYRIMIDONE DERIVATIVES WITH ANTIFUNGAL ACTIVITY J. URIACH & CIA. S.A. (ES) 1997-02-13 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 (2 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-20120128612-A1 AZOLE ANTIFUNGAL COMPOSITIONS DPM1, POLR1C, PIK3C3 CYP3A4 877/4885CYP2C9 1052/4885CYP2C19 465/4885
US-10251885-B2 Azole antifungal compositions DPM1, POLR1C, PIK3C3 CYP3A4 877/4885CYP2C9 1052/4885CYP2C19 465/4885

“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.