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SCHEMBL598248

SCHEMBL598248

Cc1cc(-c2cc[n+]([O-])cc2)cc(C)c1C(=O)O

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.39
▸ ACHE P22303 1/20 0.39
▸ RXRB P28702 3/20 0.38
▸ RXRA P19793 2/20 0.38
▸ ALDH1A1 P00352 2/20 0.37
▸ SMN1; SMN2 Q16637 2/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ MEN1 O00255 3/20 0.34
▸ KMT2A Q03164 3/20 0.34
▸ MCL1 Q07820 1/20 0.34
▸ MAPT P10636 1/20 0.34
▸ TDP1 Q9NUW8 1/20 0.34
▸ L3MBTL1 Q9Y468 1/20 0.34
▸ UHRF1 Q96T88 1/20 0.34
▸ LDHA P00338 1/20 0.33
▸ LDHB P07195 1/20 0.33
▸ KDM4E B2RXH2 2/20 0.32
▸ NOTUM Q6P988 1/20 0.32
▸ CYP1A2 P05177 1/20 0.32
▸ GLA P06280 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
SCHEMBL10073219 0.81 CYP3A4 (0.44) CYP3A4ACHEALDH1A1MAPK1KMT2A
SCHEMBL900744 0.80 CYP3A4 (0.54) CYP3A4ACHERXRBRXRAALDH1A1
SCHEMBL2882724 0.79 KDM4E (0.47) CYP3A4ACHERXRBRXRAALDH1A1
SCHEMBL596628 0.79 AKR1C2 (0.41) RXRBRXRAALDH1A1MEN1KMT2A
Hydrochloric Acid SCHEMBL4355572 0.78 CYP3A4 (0.52) CYP3A4ACHERXRBRXRAALDH1A1
SCHEMBL17177741 0.78 CYP3A4 (0.52) CYP3A4ACHERXRBRXRAALDH1A1
SCHEMBL3757424 0.74 NAPRT (0.43) CYP3A4ACHERXRBRXRAALDH1A1
SCHEMBL19435461 0.72 RXRB (0.55) CYP3A4ACHERXRBRXRAALDH1A1
SCHEMBL6061524 0.72 CA1 (0.64) CYP3A4ACHEALDH1A1SMN1; SMN2MAPK1
SCHEMBL739421 0.71 BCL2L1 (0.54) RXRBRXRAMEN1KMT2AHSD17B10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1951708-B1 PIPERAZINE DERIVATIVE USEFUL AS A CCR5 ANTAGONIST MERCK SHARP & DOHME (US) 2013-11-20 — — EP disclosed
US-8114879-B2 4-piperazine-4-piperidine-1-ketone derivatives; graft v. host disease, arthritis, rheumatoid arthritis, inflammatory bowel disease, atopic dermatitis, psoriasis, asthma, allergies or multiple sclerosis; human immunodeficiency viricides SCHERING CORPORATION (US) 2012-02-14 — — US disclosed
US-8114879-B2 4-piperazine-4-piperidine-1-ketone derivatives; graft v. host disease, arthritis, rheumatoid arthritis, inflammatory bowel disease, atopic dermatitis, psoriasis, asthma, allergies or multiple sclerosis; human immunodeficiency viricides SCHERING CORPORATION (US) 2012-02-14 — — US disclosed
EP-1632479-B1 Pharmaceutical compositions comprising CCR5 antagonizing piperazine derivatives SCHERING CORP (US) 2011-01-12 — — EP disclosed
US-7825121-B2 Piperazine derivatives useful as CCR5 antagonists SCHERING CORPORATION (US) 2010-11-02 — — US disclosed
US-7825121-B2 Piperazine derivatives useful as CCR5 antagonists SCHERING CORPORATION (US) 2010-11-02 — — US disclosed
US-20080188485-A1 PIPERIDINE DERIVATIVES USEFUL AS CCR5 ANTAGONISTS SCHERING CORPORATION 2008-08-07 — — US disclosed
US-20080188485-A1 PIPERIDINE DERIVATIVES USEFUL AS CCR5 ANTAGONISTS SCHERING CORPORATION 2008-08-07 — — US disclosed
US-7384944-B2 Piperazine derivatives useful as CCR5 antagonists SCHERING CORPORATION (US) 2008-06-10 — — US disclosed
US-7384944-B2 Piperazine derivatives useful as CCR5 antagonists SCHERING CORPORATION (US) 2008-06-10 — — US disclosed
US-20060105964-A1 Piperazine derivatives useful as CCR5 antagonists SCHERING CORPORATION 2006-05-18 — — US disclosed
EP-1632479-A2 Piperazine derivatives useful as ccr5 antagonists SCHERING CORPORATION (US) 2006-03-08 — — EP disclosed
EP-1175401-B1 PIPERAZINE DERIVATIVES USEFUL AS CCR5 ANTAGONISTS SCHERING CORP (US) 2005-07-20 — — EP disclosed
US-20040067961-A1 Piperazine derivatives useful as CCR5 antagonists MERCK SHARP & DOHME CORP. 2004-04-08 — — US disclosed
US-6689765-B2 VIRICIDES; ANTIINFLAMMATORY AGENTS SCHERING CORPORATION 2004-02-10 — — US disclosed
US-20030069252-A1 Piperazine derivatives useful as CCR5 antagonists MERCK SHARP & DOHME CORP. 2003-04-10 — — US disclosed
US-6391865-B1 AIDS THERAPY; ANTIINFLAMMATORY AGENTS; RHEUMATIC DISEASES; SKIN DISORDERS SCHERING CORPORATION 2002-05-21 — — US disclosed
EP-1175401-A1 PIPERAZINE DERIVATIVES USEFUL AS CCR5 ANTAGONISTS SCHERING CORPORATION (US) 2002-01-30 — — EP disclosed
WO-2000066558-A1 PIPERAZINE DERIVATIVES USEFUL AS CCR5 ANTAGONISTS SCHERING CORPORATION (US) 2000-11-09 — — 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-20080188485-A1 PIPERIDINE DERIVATIVES USEFUL AS CCR5 ANTAGONISTS CCR5, CXCR3, CCR2 CYP3A4 792/4885ACHE 3742/4885RXRB 428/4885
US-20030069252-A1 Piperazine derivatives useful as CCR5 antagonists CCR5, CCR2, CXCR3 CYP3A4 914/4885ACHE 4277/4885RXRB 386/4885
US-20040067961-A1 Piperazine derivatives useful as CCR5 antagonists CCR5, CCR2, CXCR3 CYP3A4 914/4885ACHE 4277/4885RXRB 386/4885
US-20060105964-A1 Piperazine derivatives useful as CCR5 antagonists CCR5, CCR2, CXCR3 CYP3A4 797/4885ACHE 3742/4885RXRB 346/4885

“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.