SCHEMBL5044577

SCHEMBL5044577

COc1ccc(Cn2c(-c3csc(-c4cnccn4)n3)cc(C(=O)O)c2C)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KLKB1 P03952 2/20 0.46
KLK1 P06870 1/20 0.46
RAB9A P51151 2/20 0.41
CYP19A1 P11511 1/20 0.41
KDM4E B2RXH2 1/20 0.41
NPC1 O15118 1/20 0.41
ALDH1A1 P00352 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
EIF4E P06730 5/20 0.41
MAPK8 P45983 1/20 0.41
MAPK9 P45984 1/20 0.41
MAPK10 P53779 1/20 0.41
CYP3A4 P08684 2/20 0.38
CYP1A1 P04798 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP1B1 Q16678 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC8 Q9BY41 1/20 0.38

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
SCHEMBL5043757 0.88 KLKB1 (0.47) KLKB1KLK1RAB9ACYP19A1NPC1
SCHEMBL5045670 0.88 KLKB1 (0.51) KLKB1KLK1RAB9ANPC1SMN1; SMN2
SCHEMBL5045711 0.87 KDM4E (0.55) KLKB1RAB9ACYP19A1KDM4ENPC1
SCHEMBL5043741 0.86 KLKB1 (0.50) KLKB1KLK1RAB9AKDM4ENPC1
SCHEMBL5046948 0.86 KLKB1 (0.50) KLKB1KLK1RAB9ANPC1ALDH1A1
SCHEMBL5044780 0.85 KDM4E (0.48) KLKB1RAB9ACYP19A1KDM4ENPC1
SCHEMBL6471994 0.84 KDM4E (0.51) KLKB1RAB9AKDM4ENPC1ALDH1A1
SCHEMBL6879060 0.83 KDM4E (0.53) KLKB1RAB9AKDM4ENPC1ALDH1A1
SCHEMBL5044005 0.83 LMNA (0.46) KLKB1KLK1RAB9AKDM4ENPC1
SCHEMBL5044546 0.83 SREBF2 (0.49) KLKB1RAB9AKDM4ENPC1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1583762-B1 PYRROLYL-THIAZOLES AND THEIR USE AS CB 1 RECEPTOR INVERSE AGONISTS HOFFMANN LA ROCHE (CH) 2008-07-09 EP disclosed
US-7135488-B2 Pyrrolyl-thiazole derivatives HOFFMANN-LA ROCHE INC. (US) 2006-11-14 US disclosed
EP-1583762-A1 PYRROLYL-THIAZOLES AND THEIR USE AS CB 1 RECEPTOR INVERSE AGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2005-10-12 EP disclosed
US-20040147572-A1 Novel pyrrolyl-thiazole derivatives HOFFMAN-LA ROCHE INC. 2004-07-29 US disclosed
WO-2004060888-A1 NOVEL CB 1 RECEPTOR INVERSE AGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2004-07-22 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-20040147572-A1 Novel pyrrolyl-thiazole derivatives CNR1, CNR2, NPY1R KLKB1 3949/4885KLK1 3547/4885RAB9A 1009/4885

“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.