SCHEMBL1435684

SCHEMBL1435684

[c]1nc(-c2cc(-c3ccccc3)no2)cs1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 10/20 0.61
RAB9A P51151 9/20 0.61
MEN1 O00255 4/20 0.56
KMT2A Q03164 4/20 0.56
CASP3 P42574 1/20 0.55
SENP8 Q96LD8 1/20 0.55
SENP7 Q9BQF6 1/20 0.55
SENP6 Q9GZR1 1/20 0.55
CYP1A2 P05177 1/20 0.50
CYP2C9 P11712 1/20 0.50
HPGD P15428 1/20 0.50
NFKB1 P19838 1/20 0.50
CYP2C19 P33261 1/20 0.50
NFKB2 Q00653 1/20 0.50
RELA Q04206 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
HPGDS O60760 1/20 0.48
PTGS2 P35354 2/20 0.46
TP53 P04637 1/20 0.46
MAOB P27338 1/20 0.45

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
SCHEMBL70645 0.80 ALDH1A1 (0.42) NPC1RAB9AMEN1KMT2AHPGD
SCHEMBL5540279 0.77 RAB9A (0.47) NPC1RAB9AMEN1KMT2ANFKB1
3,5-Diphenylisoxazole SCHEMBL1421260 0.77 NPC1 (1.00) NPC1RAB9AMEN1KMT2ACASP3
SCHEMBL7221782 0.76 NPC1 (0.32) NPC1RAB9AMEN1KMT2ACASP3
SCHEMBL8258186 0.75 NPC1 (0.96) NPC1RAB9AMEN1KMT2ACASP3
SCHEMBL5999360 0.72 RAB9A (1.00) NPC1RAB9AMEN1KMT2ACASP3
SCHEMBL11646186 0.71 NPC1 (1.00) NPC1RAB9AMEN1KMT2ACASP3
SCHEMBL12450538 0.71 NPC1 (1.00) NPC1RAB9AMEN1KMT2ACASP3
SCHEMBL715960 0.71 NPC1 (0.79) NPC1RAB9AMEN1KMT2ACASP3
SCHEMBL7325044 0.70 ALDH1A2 (0.35) NPC1RAB9AMEN1KMT2ACASP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1441719-B1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS HOFFMANN LA ROCHE (CH) 2011-03-30 EP claimed
US-7803819-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2010-09-28 US claimed
US-20070259925-A1 DPP IV INHIBITORS BOEHRINGER MARKUS 2007-11-08 US claimed
US-20050096348-A1 DPP IV inhibitors BOEHRINGER MARKUS (CH) 2005-05-05 US claimed
EP-1441719-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2004-08-04 EP claimed
US-20030130281-A1 DPP IV inhibitors HOFFMAN-LA ROCHE INC. 2003-07-10 US claimed
WO-2003037327-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA-ROCHE AG (CH) 2003-05-08 WO claimed
EP-1441719-B1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS HOFFMANN LA ROCHE (CH) 2011-03-30 EP disclosed
US-7803819-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2010-09-28 US disclosed
US-7314884-B2 non-insulin dependent diabetes mellitus, and impaired glucose tolerance; dipeptidyl peptidase IV (DPP-IV) inhibitors eg (2S)-1-{[(1S)-2-(5-cyano-2-methyl-indol-1-yl)-1-methyl-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile HOFFMANN-LA ROCHE INC. (US) 2008-01-01 US disclosed
US-20070259925-A1 DPP IV INHIBITORS BOEHRINGER MARKUS 2007-11-08 US disclosed
US-20050096348-A1 DPP IV inhibitors BOEHRINGER MARKUS (CH) 2005-05-05 US disclosed
US-6861440-B2 DPP IV inhibitors HOFFMANN-LA ROCHE INC. (US) 2005-03-01 US disclosed
EP-1441719-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2004-08-04 EP disclosed
US-20030130281-A1 DPP IV inhibitors HOFFMAN-LA ROCHE INC. 2003-07-10 US disclosed
WO-2003037327-A1 N-SUBSTITUTED PYRROLIDIN DERIVATIVES AS DIPEPTIDYL PEPTIDASE IV INHIBITORS F. HOFFMANN-LA-ROCHE AG (CH) 2003-05-08 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-20070259925-A1 DPP IV INHIBITORS DPP4, DPP3, DPP7 NPC1 801/4885RAB9A 3061/4885MEN1 3856/4885
US-20030130281-A1 DPP IV inhibitors DPP4, DPP3, DPP7 NPC1 591/4885RAB9A 3016/4885MEN1 3537/4885
US-20050096348-A1 DPP IV inhibitors DPP4, DPP3, DPP7 NPC1 801/4885RAB9A 3061/4885MEN1 3856/4885

“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.