SCHEMBL6541471

SCHEMBL6541471

CC(C)c1ccc(C(=O)Nc2c(N)cccc2C(=O)c2cccc(C#N)c2)cc1

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 1/20 0.51
VNN1 O95497 6/20 0.46
GRM5 P41594 1/20 0.42
NR1H4 Q96RI1 1/20 0.41
FADS1 O60427 1/20 0.41
GPR139 Q6DWJ6 1/20 0.40
NPC1 O15118 2/20 0.39
RAB9A P51151 2/20 0.39
MAPT P10636 1/20 0.39
HDAC3 O15379 1/20 0.39
CASP3 P42574 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
SENP8 Q96LD8 1/20 0.39
SENP7 Q9BQF6 1/20 0.39
SENP6 Q9GZR1 1/20 0.39
MAPK14 Q16539 1/20 0.39

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
SCHEMBL5223651 0.86 NR1H4 (0.56) HDAC1VNN1GRM5NR1H4MAPT
SCHEMBL6542419 0.86 HDAC1 (0.45) HDAC1VNN1GRM5GPR139NPC1
SCHEMBL6541245 0.85 MAPK14 (0.48) HDAC1VNN1NPC1RAB9AHDAC3
SCHEMBL6541811 0.84 NPC1 (0.46) HDAC1VNN1NPC1RAB9AMAPT
SCHEMBL7245531 0.83 NR1H4 (0.55) HDAC1VNN1GRM5NR1H4MAPT
Hydrochloric Acid SCHEMBL6768038 0.82 FADS1 (0.41) HDAC1FADS1NPC1RAB9AMAPT
SCHEMBL6541880 0.82 HDAC1 (0.42) HDAC1VNN1GRM5GPR139HDAC3
SCHEMBL6772160 0.81 FADS1 (0.41) HDAC1FADS1NPC1RAB9AMAPT
SCHEMBL6772167 0.81 FADS1 (0.41) HDAC1FADS1NPC1RAB9AMAPT
SCHEMBL5228277 0.78 HDAC1 (0.52) HDAC1NPC1RAB9AMAPTHDAC3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1007037-A4 ANTITHROMBOTIC AGENTS LILLY CO ELI (US) 2004-10-06 EP disclosed
US-6677369-B2 CARBOXIMIDAMIDE DERIVATIVE ANTICOAGULANTS INHIBIT FACTOR XA ELI LILLY AND COMPANY 2004-01-13 US disclosed
US-20030195223-A1 An anticoagulant, blood inhibitor of factor Xa, a N1-amidinebenzoyl- N2-benzoyl-1,2-benzenediamine derivatives; chemical intermediates BEIGHT DOUGLAS WADE (US) 2003-10-16 US disclosed
US-6417200-B1 BLOOD COAGULATION FACTOR XA IN MAMMALS ELI LILLY AND COMPANY 2002-07-09 US disclosed
EP-1007037-A1 ANTITHROMBOTIC AGENTS ELI LILLY AND COMPANY (US) 2000-06-14 EP disclosed
WO-1999000127-A1 ANTITHROMBOTIC AGENTS ELI LILLY AND COMPANY (US) 1999-01-07 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-20030195223-A1 An anticoagulant, blood inhibitor of factor Xa, a N1-amidinebenzoyl- N2-benzoyl-1,2-benzenediamine derivatives; chemical intermediates F12, F11, F2 HDAC1 188/4885VNN1 109/4885GRM5 4749/4885

“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.