SCHEMBL313900

SCHEMBL313900

c1ccc(-c2nnc3n2-c2ccccc2SCC3)cc1

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HPGD P15428 4/20 0.48
ALDH1A1 P00352 4/20 0.48
TSHR P16473 1/20 0.48
CYP17A1 P05093 1/20 0.44
CYP3A4 P08684 1/20 0.44
CYP19A1 P11511 1/20 0.44
CYP11B1 P15538 1/20 0.44
CYP11B2 P19099 1/20 0.44
AKT1 P31749 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
HIF1A Q16665 1/20 0.38
AVPR1A P37288 2/20 0.37
AVPR2 P30518 1/20 0.37

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
SCHEMBL314852 0.86 ALDH1A1 (0.56) HPGDALDH1A1TSHRSMN1; SMN2AVPR1A
SCHEMBL12841365 0.81 TSHR (0.62) HPGDTSHRCYP17A1CYP3A4CYP19A1
SCHEMBL12841355 0.74 TSHR (0.50) HPGDTSHRCYP17A1CYP3A4CYP19A1
SCHEMBL316222 0.71 BRD4 (0.69) HPGDTSHRCYP17A1CYP3A4CYP19A1
SCHEMBL315346 0.70 ALDH1A1 (0.40) HPGDALDH1A1AVPR1AAVPR2
SCHEMBL315345 0.70 ALDH1A1 (0.40) HPGDALDH1A1AVPR1AAVPR2
SCHEMBL315344 0.70 ALDH1A1 (0.40) HPGDALDH1A1AVPR1AAVPR2
SCHEMBL315070 0.68 ALDH1A1 (0.45) HPGDALDH1A1CYP11B1CYP11B2
SCHEMBL24167142 0.68 GSK3B (0.44) HPGDALDH1A1TSHRCYP3A4
SCHEMBL13002472 0.66 TSHR (0.52) HPGDTSHRCYP17A1CYP3A4CYP19A1

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
EP-2322527-A1 Triazole derivatives Merck Patent GmbH (DE) 2011-05-18 EP claimed
US-20080306042-A1 Triazole Derivatives MERCK PATENT GMBH (DE) 2008-12-11 US claimed
US-8093240-B2 Triazole derivatives MERCK PATENT GMBH (DE) 2012-01-10 US disclosed
US-8093240-B2 Triazole derivatives MERCK PATENT GMBH (DE) 2012-01-10 US disclosed
US-8093240-B2 Triazole derivatives MERCK PATENT GMBH (DE) 2012-01-10 US disclosed
EP-2322527-A1 Triazole derivatives Merck Patent GmbH (DE) 2011-05-18 EP disclosed
EP-2322527-A1 Triazole derivatives Merck Patent GmbH (DE) 2011-05-18 EP disclosed
EP-2322527-A1 Triazole derivatives Merck Patent GmbH (DE) 2011-05-18 EP disclosed
US-20080306042-A1 Triazole Derivatives MERCK PATENT GMBH (DE) 2008-12-11 US disclosed
US-20080306042-A1 Triazole Derivatives MERCK PATENT GMBH (DE) 2008-12-11 US disclosed
US-20080306042-A1 Triazole Derivatives MERCK PATENT GMBH (DE) 2008-12-11 US disclosed
WO-2007079820-A1 TRIAZOLE DERIVATIVES MERCK PATENT GMBH (DE) 2007-07-19 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-20080306042-A1 Triazole Derivatives TGFBR1, TGFBR2, SMAD3 HPGD 2258/4885ALDH1A1 2295/4885TSHR 244/4885

“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.