SCHEMBL5139870

SCHEMBL5139870

C=CC(c1ccccc1)n1cccn1

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CYP17A1 P05093 1/20 0.45
TSHR P16473 1/20 0.40
CYP19A1 P11511 6/20 0.37
HSP90AA1 P07900 1/20 0.32
SLC6A2 P23975 2/20 0.31
SLC6A4 P31645 2/20 0.31
SLC6A3 Q01959 2/20 0.31
KMT2A Q03164 1/20 0.31
ATM Q13315 1/20 0.31
EGLN1 Q9GZT9 1/20 0.30
BRD4 O60885 1/20 0.30
KDM4E B2RXH2 1/20 0.30

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
SCHEMBL7472284 0.82 TSHR (0.40) CYP17A1TSHRCYP19A1SLC6A2SLC6A4
SCHEMBL8835917 0.77 CYP19A1 (0.61) CYP17A1CYP19A1
SCHEMBL730575 0.76 TSHR (0.43) CYP17A1TSHRCYP19A1HSP90AA1SLC6A2
SCHEMBL5865713 0.75 CYP19A1 (0.57) CYP17A1TSHRCYP19A1HSP90AA1SLC6A2
SCHEMBL5139563 0.73 ADRA2B (0.39) CYP17A1
SCHEMBL3996750 0.73 CYP19A1 (0.46) TSHRCYP19A1SLC6A2SLC6A4SLC6A3
SCHEMBL23343730 0.72 TSHR (0.43) CYP17A1TSHRCYP19A1HSP90AA1SLC6A2
SCHEMBL15174490 0.72 CYP2D6 (0.45) CYP17A1TSHRCYP19A1KMT2AKDM4E
SCHEMBL22369257 0.72 CYP2D6 (0.45) CYP17A1TSHRCYP19A1KMT2AKDM4E
SCHEMBL28827501 0.72 TSHR (0.43) TSHRCYP19A1SLC6A2SLC6A4SLC6A3

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-1224183-B1 HETEROCYCLIC SODIUM/PROTON EXCHANGE INHIBITORS AND METHOD BRISTOL MYERS SQUIBB CO (US) 2005-12-28 EP claimed
US-20050137216-A1 Heterocyclic sodium/proton exchange inhibitors and method AHMAD SALEEM (US) 2005-06-23 US claimed
US-6887870-B1 Heterocyclic sodium/proton exchange inhibitors and method BRISTOL-MYERS SQUIBB COMPANY (US) 2005-05-03 US claimed
EP-1224183-A2 HETEROCYCLIC SODIUM/PROTON EXCHANGE INHIBITORS AND METHOD BRISTOL-MYERS SQUIBB COMPANY (US) 2002-07-24 EP claimed
WO-2001027107-A2 HETEROCYCLIC SODIUM/PROTON EXCHANGE INHIBITORS AND METHOD BRISTOL-MYERS SQUIBB COMPANY (US) 2001-04-19 WO claimed
EP-0192492-B1 PEPTIDES CONTAINING AN ALIPHATIC-AROMATIC KETONE SIDE CHAIN THE SALK INSTITUTE FOR BIOLOGICAL STUDIES (US) 1992-01-02 EP claimed
US-7326705-B2 Heterocyclic sodium/proton exchange inhibitors and method BRISTOL-MYERS SQUIBB COMPANY (US) 2008-02-05 US disclosed
EP-1224183-B1 HETEROCYCLIC SODIUM/PROTON EXCHANGE INHIBITORS AND METHOD BRISTOL MYERS SQUIBB CO (US) 2005-12-28 EP disclosed
US-20050137216-A1 Heterocyclic sodium/proton exchange inhibitors and method AHMAD SALEEM (US) 2005-06-23 US disclosed
US-6887870-B1 Heterocyclic sodium/proton exchange inhibitors and method BRISTOL-MYERS SQUIBB COMPANY (US) 2005-05-03 US disclosed
EP-1224183-A2 HETEROCYCLIC SODIUM/PROTON EXCHANGE INHIBITORS AND METHOD BRISTOL-MYERS SQUIBB COMPANY (US) 2002-07-24 EP disclosed
WO-2001027107-A2 HETEROCYCLIC SODIUM/PROTON EXCHANGE INHIBITORS AND METHOD BRISTOL-MYERS SQUIBB COMPANY (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 (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-20050137216-A1 Heterocyclic sodium/proton exchange inhibitors and method NHERF1, SLC9A3, SLC9A1 CYP17A1 4406/4885TSHR 662/4885CYP19A1 4343/4885

“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.