SCHEMBL4102126

SCHEMBL4102126

CC(C)(C)[Si](C)(C)OCC1CNCC1c1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 1/20 0.43
TOP2A P11388 1/20 0.36
HTR2C P28335 8/20 0.35
HTR2B P41595 6/20 0.35
HTR2A P28223 4/20 0.35
MAOB P27338 3/20 0.35
KDM1A O60341 2/20 0.35
MAPT P10636 1/20 0.34
PKM P14618 1/20 0.34
MAOA P21397 1/20 0.34

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
SCHEMBL4104233 1.00 CCR5 (0.43) CCR5TOP2AHTR2CHTR2BHTR2A
SCHEMBL4104919 1.00 CCR5 (0.43) CCR5TOP2AHTR2CHTR2BHTR2A
SCHEMBL7496126 1.00 CCR5 (0.43) CCR5TOP2AHTR2CHTR2BHTR2A
SCHEMBL4110226 0.86 CYP3A4 (0.40) HTR2CHTR2BHTR2AKDM1A
SCHEMBL4100379 0.86 CYP2A6 (0.38) CCR5KDM1AMAPT
SCHEMBL6104505 0.85 HTR2C (0.42) HTR2CHTR2BHTR2AMAOBKDM1A
SCHEMBL7499691 0.85 HTR2C (0.42) HTR2CHTR2BHTR2AMAOBKDM1A
SCHEMBL4104772 0.83 HTR2C (0.46) HTR2CHTR2BHTR2AKDM1AMAPT
SCHEMBL7498178 0.82 THRB (0.30)
SCHEMBL7496731 0.82 THRB (0.30)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1882684-B1 PYRROLIDINE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC (JP) 2014-12-10 EP disclosed
US-7585886-B2 Pyrrolidine derivative or salt thereof ASTELLAS PHARMA INC. (JP) 2009-09-08 US disclosed
US-20090062366-A1 Pyrrolidine derivative or salt thereof ASTELLAS PHARAMA INC. (JP) 2009-03-05 US disclosed
EP-1882684-A1 PYRROLIDINE DERIVATIVE OR SALT THEREOF Astellas Pharma Inc. (JP) 2008-01-30 EP disclosed
US-7125887-B2 Pyrrolidine modulators of CCR5 chemokine receptor activity MERCK & CO., INC. (US) 2006-10-24 US disclosed
US-20040087552-A1 Pyrrolidine modulators of ccr5 chemokine receptor activity MERCK SHARP & DOHME CORP. 2004-05-06 US disclosed
EP-1326619-A2 PYRROLIDINE MODULATORS OF CCR5 CHEMOKINE RECEPTOR ACTIVITY Merck & Co., Inc. (US) 2003-07-16 EP disclosed
US-6531484-B2 Viricides for preventing infection by HIV, treating infection by HIV, delaying of the onset of AIDS, or treating AIDS MERCK & CO., INC. 2003-03-11 US disclosed
US-20020198178-A1 Pyrrolidine modulators of CCR5 chemokine receptor activity MERCK SHARP & DOHME CORP. 2002-12-26 US disclosed
US-6498161-B1 TREATING INFECTION BY HIV; DELAYING OF THE ONSET OF AIDS; ASTHMA, ALLERGIC RHINITIS, DERMATITIS, CONJUNCTIVITIS, ATHEROSCLEROSIS OR RHEUMATOID ARTHRITIS MERCK & CO., INC. 2002-12-24 US disclosed
EP-1171122-A4 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO INC (US) 2002-05-29 EP disclosed
WO-2002034716-A2 PYRROLIDINE MODULATORS OF CCR5 CHEMOKINE RECEPTOR ACTIVITY MERCK & CO., INC. (US) 2002-05-02 WO disclosed
EP-1173170-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Merck & Co., Inc. (US) 2002-01-23 EP disclosed
EP-1171122-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Merck & Co., Inc. (US) 2002-01-16 EP disclosed
US-6265434-B1 ANTIINFLAMMATORY AGENTS MERCK & CO., INC. 2001-07-24 US disclosed
US-6248755-B1 ANTIINFLAMMATORY AGENTS; ANTIALLERGENS; AUTOIMMUNE DISEASES MERCK & CO., INC. 2001-06-19 US disclosed
WO-2000059502-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO., INC. (US) 2000-10-12 WO disclosed
WO-2000059498-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO., INC. (US) 2000-10-12 WO disclosed
WO-2000059503-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO., INC. (US) 2000-10-12 WO disclosed
WO-2000059497-A1 PYRROLIDINE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY MERCK & CO., INC. (US) 2000-10-12 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 (3 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-20090062366-A1 Pyrrolidine derivative or salt thereof CASR, CYP2R1, PTH1R CCR5 1050/4885TOP2A 4700/4885HTR2C 2328/4885
US-20040087552-A1 Pyrrolidine modulators of ccr5 chemokine receptor activity CCR5, CCR1, CXCR1 CCR5 1/4885TOP2A 1816/4885HTR2C 2822/4885
US-20020198178-A1 Pyrrolidine modulators of CCR5 chemokine receptor activity CCR5, CCR1, CCL5 CCR5 1/4885TOP2A 3013/4885HTR2C 3459/4885

“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.