SCHEMBL4485828

SCHEMBL4485828

N#Cc1ccc2[nH]cc(CC(=O)O)c2c1

nearest known ligand 0.65

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.64
HPGD P15428 2/20 0.64
ALDH1A1 P00352 1/20 0.64
LMNA P02545 1/20 0.64
GLA P06280 1/20 0.64
CYP2C9 P11712 1/20 0.64
NFKB1 P19838 1/20 0.64
PMP22 Q01453 1/20 0.64
NPSR1 Q6W5P4 1/20 0.64
KDM4E B2RXH2 1/20 0.58
SLC6A4 P31645 5/20 0.54
DRD2 P14416 3/20 0.51
DRD4 P21917 3/20 0.51
DRD3 P35462 3/20 0.51
CDK2 P24941 1/20 0.47
NR4A1 P22736 1/20 0.47
CYP2C19 P33261 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
SCHEMBL6238687 0.88 ALDH1A1 (0.52) TSHRHPGDALDH1A1LMNAGLA
SCHEMBL1537936 0.86 HPGD (0.64) HPGDSLC6A4DRD2DRD4DRD3
SCHEMBL4478874 0.83 SLC6A4 (0.53) TSHRHPGDALDH1A1LMNAGLA
SCHEMBL6361928 0.83 SLC6A4 (0.63) HPGDSLC6A4CDK2CYP2C19
SCHEMBL10851531 0.82 HTT (0.52) TSHRHPGDALDH1A1LMNAGLA
SCHEMBL24688682 0.81 SLC6A4 (0.59) SLC6A4DRD2DRD4DRD3
SCHEMBL13226846 0.81 SLC6A4 (0.63) SLC6A4DRD2DRD4DRD3
SCHEMBL29985571 0.81 SLC6A4 (0.59) SLC6A4DRD2DRD4DRD3
SCHEMBL29005985 0.81 SLC6A4 (0.62) SLC6A4DRD2DRD4DRD3
SCHEMBL24328924 0.81 SMN1; SMN2 (0.60) TSHRALDH1A1LMNANFKB1PMP22

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7601751-B2 Indole acetic acid acyl guanidines as β-secretase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2009-10-13 US disclosed
US-7601751-B2 Indole acetic acid acyl guanidines as β-secretase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2009-10-13 US disclosed
US-20070049589-A1 Indole acetic acid acyl guanidines as beta-secretase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-03-01 US disclosed
US-20070049589-A1 Indole acetic acid acyl guanidines as beta-secretase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-03-01 US disclosed
EP-1015429-B1 BENZIMIDAZOLINONES, BENZOXAZOLINONES, BENZOPIPERAZINONES, INDANONES, AND DERIVATIVES THEREOF AS INHIBITORS OF FACTOR XA BRISTOL MYERS SQUIBB PHARMA CO (US) 2004-05-12 EP disclosed
US-6552042-B2 Anticoagulants BRISTOL-MYERS SQUIBB PHARMA COMPANY 2003-04-22 US disclosed
US-20010021775-A1 Benzimidazolinones, benzoxazolinones, benzopiperazinones, indanones, and derivatives thereof as inhibitors of factor Xa HAN QI (US) 2001-09-13 US disclosed
US-6207697-B1 AMIDINYL-SUBSTITUTED RINGS; ANTICOAGULANTS; THROMBOEMBOLIC DISORDERS; ANTIISCHEMIC AND ANTIINFLAMMATORY AGENTS; STROKES; SERINE PROTEASE INHIBITORS DUPONT PHARMACEUTICALS COMPANY 2001-03-27 US disclosed
EP-1015429-A1 BENZIMIDAZOLINONES, BENZOXAZOLINONES, BENZOPIPERAZINONES, INDANONES, AND DERIVATIVES THEREOF AS INHIBITORS OF FACTOR XA Du Pont Pharmaceuticals Company (US) 2000-07-05 EP disclosed
US-6043257-A ANTICOAGULANT; PYRIDINE SUBSTITUTED INDAZOLE COMPOUND E. I. DU PONT DE NEMOURS AND COMPANY (US) 2000-03-28 US disclosed
EP-0960102-A1 AMIDINOINDOLES, AMIDINOAZOLES, AND ANALOGS THEREOF AS INHIBITORS OF FACTOR Xa AND OF THROMBIN Du Pont Pharmaceuticals Company (US) 1999-12-01 EP disclosed
US-5886191-A ANTICOAGULANTS DUPONT PHARMACEUTICALS COMPANY (US) 1999-03-23 US disclosed
WO-1999012903-A1 BENZIMIDAZOLINONES, BENZOXAZOLINONES, BENZOPIPERAZINONES, INDANONES, AND DERIVATIVES THEREOF AS INHIBITORS OF FACTOR XA DU PONT PHARMACEUTICALS COMPANY (US) 1999-03-18 WO disclosed
WO-1998001428-A1 AMIDINOINDOLES, AMIDINOAZOLES, AND ANALOGS THEREOF AS INHIBITORS OF FACTOR Xa AND OF THROMBIN DU PONT PHARMACEUTICALS COMPANY (US) 1998-01-15 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 (2 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-20070049589-A1 Indole acetic acid acyl guanidines as beta-secretase inhibitors BACE1, APP, BACE2 TSHR 2547/4885HPGD 1837/4885ALDH1A1 617/4885
US-20010021775-A1 Benzimidazolinones, benzoxazolinones, benzopiperazinones, indanones, and derivatives thereof as inhibitors of factor Xa F12, F13B, F11 TSHR 2692/4885HPGD 1419/4885ALDH1A1 1992/4885

“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.