SCHEMBL2099396

SCHEMBL2099396

O=C(c1ccccc1)c1ccc(C[C@H](NC(=O)C(F)(F)F)C(=O)O)cc1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 1/20 0.56
ACE P12821 5/20 0.54
MME P08473 2/20 0.54
ACE2 Q9BYF1 1/20 0.54
PTPN1 P18031 2/20 0.51
ECE1 P42892 1/20 0.51
PPARG P37231 5/20 0.50
FPR2 P25090 1/20 0.48
ALDH1A1 P00352 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
PPARA Q07869 3/20 0.46
PPARD Q03181 2/20 0.46
CA2 P00918 1/20 0.46

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
SCHEMBL2099399 1.00 NPSR1 (0.56) NPSR1ACEMMEACE2PTPN1
SCHEMBL8613833 0.88 NPSR1 (0.69) NPSR1ACEMMEACE2ECE1
SCHEMBL5180354 0.88 NPSR1 (0.69) NPSR1ACEMMEACE2ECE1
SCHEMBL5180357 0.88 NPSR1 (0.69) NPSR1ACEMMEACE2ECE1
SCHEMBL908205 0.82 ACE (0.63) NPSR1ACEMMEACE2ECE1
SCHEMBL11459401 0.82 ACE (0.63) NPSR1ACEMMEACE2CA2
SCHEMBL8726475 0.82 ACE (0.63) NPSR1ACEMMEACE2ECE1
SCHEMBL908204 0.82 ACE (0.63) NPSR1ACEMMEACE2ECE1
SCHEMBL11459400 0.82 ACE (0.63) NPSR1ACEMMEACE2CA2
SCHEMBL10626666 0.81 LMNA (0.56) ACEMMEACE2PTPN1PPARG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9440988-B2 Regulators of the hedgehog pathway, compositions and uses related thereto JOHN HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2016-09-13 US disclosed
US-9440988-B2 Regulators of the hedgehog pathway, compositions and uses related thereto JOHN HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2016-09-13 US disclosed
US-20120135066-A1 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO BEACHY PHILIP A (US) 2012-05-31 US disclosed
US-20120135066-A1 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO BEACHY PHILIP A (US) 2012-05-31 US disclosed
US-8163719-B2 Regulators of the hedgehog pathway, compositions and uses related thereto JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2012-04-24 US disclosed
US-8163719-B2 Regulators of the hedgehog pathway, compositions and uses related thereto JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2012-04-24 US disclosed
US-20110263519-A1 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2011-10-27 US disclosed
US-20110263519-A1 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2011-10-27 US disclosed
US-7998946-B2 Veratrum-type alkaloid inhibits mitotic cell proliferation in hedgehog-mediated signal transduction with an ED50 of 1 mM or less; preparations administered systemically, locally, topically; cancer; non-malignant hyperproliferative disorders JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2011-08-16 US disclosed
US-7998946-B2 Veratrum-type alkaloid inhibits mitotic cell proliferation in hedgehog-mediated signal transduction with an ED50 of 1 mM or less; preparations administered systemically, locally, topically; cancer; non-malignant hyperproliferative disorders JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2011-08-16 US disclosed
US-7476661-B2 Regulators of the hedgehog pathway, compositions and uses related thereto JOHN HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2009-01-13 US disclosed
US-20080255059-A1 Regulators of the hedgehog pathway, compositions and uses related thereto THE JOHNS HOPKINS UNIVERSITY (US) 2008-10-16 US disclosed
US-20080255059-A1 Regulators of the hedgehog pathway, compositions and uses related thereto THE JOHNS HOPKINS UNIVERSITY (US) 2008-10-16 US disclosed
EP-1728797-A2 Regulators of the hedgehog pathway, compositions and uses related thereto Johns Hopkins University School of Medicine (US) 2006-12-06 EP disclosed
US-7098196-B1 Regulators of the hedgehog pathway, compositions and uses related thereto JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2006-08-29 US disclosed
US-20060128639-A1 Regulators of the hedgehog pathway, compositions and uses related thereto JOHN HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2006-06-15 US disclosed
EP-1235851-B1 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO UNIV JOHNS HOPKINS MED (US) 2006-05-31 EP disclosed
EP-1235851-A2 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO Johns Hopkins University School of Medicine (US) 2002-09-04 EP disclosed
WO-2001027135-A9 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO UNIV JOHNS HOPKINS MED (US) 2002-08-15 WO disclosed
WO-2001027135-A2 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE (US) 2001-04-19 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 (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-20080255059-A1 Regulators of the hedgehog pathway, compositions and uses related thereto SHH, GLI1, SMO NPSR1 4650/4885ACE 4863/4885MME 4412/4885
US-20120135066-A1 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO SHH, GLI1, SMO NPSR1 4650/4885ACE 4863/4885MME 4412/4885
US-20110263519-A1 REGULATORS OF THE HEDGEHOG PATHWAY, COMPOSITIONS AND USES RELATED THERETO SHH, GLI1, SMO NPSR1 4650/4885ACE 4863/4885MME 4412/4885
US-20060128639-A1 Regulators of the hedgehog pathway, compositions and uses related thereto SHH, GLI1, SMO NPSR1 4650/4885ACE 4863/4885MME 4412/4885

“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.