SCHEMBL5223651

SCHEMBL5223651

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

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 2/20 0.56
HDAC1 Q13547 1/20 0.45
KCNK9 Q9NPC2 1/20 0.44
KCNK3 O14649 1/20 0.44
TP53 P04637 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
RXFP1 Q9HBX9 1/20 0.42
GRM5 P41594 1/20 0.42
THRB P10828 1/20 0.42
VNN1 O95497 2/20 0.42
EPHX2 P34913 1/20 0.41
ABCC9 O60706 1/20 0.41
ABCC8 Q09428 1/20 0.41
KCNJ11 Q14654 1/20 0.41
KCNJ8 Q15842 1/20 0.41
MAPT P10636 1/20 0.41
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
HDAC3 O15379 1/20 0.40
TRPV1 Q8NER1 1/20 0.40

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
SCHEMBL7245531 0.97 NR1H4 (0.55) NR1H4HDAC1KCNK9KCNK3TP53
SCHEMBL6541471 0.86 HDAC1 (0.51) NR1H4HDAC1SMN1; SMN2GRM5VNN1
SCHEMBL6541245 0.86 MAPK14 (0.48) HDAC1KCNK9KCNK3TP53SMN1; SMN2
SCHEMBL5226258 0.85 KCNK9 (0.49) NR1H4HDAC1KCNK9KCNK3TP53
SCHEMBL5226616 0.85 KCNK9 (0.49) NR1H4HDAC1KCNK9KCNK3TP53
SCHEMBL6541811 0.85 NPC1 (0.46) HDAC1TP53SMN1; SMN2RXFP1VNN1
SCHEMBL5222596 0.84 KCNK9 (0.48) NR1H4HDAC1KCNK9KCNK3TP53
SCHEMBL5222980 0.84 TP53 (0.63) NR1H4HDAC1KCNK9KCNK3TP53
SCHEMBL5225252 0.82 NR1H4 (0.63) NR1H4HDAC1KCNK9KCNK3TP53
SCHEMBL5228003 0.82 EPHX2 (0.48) NR1H4HDAC1KCNK9KCNK3TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1014962-A4 ANTITHROMBOTIC AGENTS LILLY CO ELI (US) 2007-06-27 EP disclosed
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-6605626-B2 Benzamide inhibitors of factor Xa ELI LILLY AND COMPANY 2003-08-12 US disclosed
US-20020120007-A1 Benzamide inhibitors of factor Xa BEIGHT DOUGLAS WADE (US) 2002-08-29 US disclosed
US-6417200-B1 BLOOD COAGULATION FACTOR XA IN MAMMALS ELI LILLY AND COMPANY 2002-07-09 US disclosed
US-6313122-B1 AS INHIBITORS OF FACTOR XA AND ARE USED AS ANTICOAGULANTS IN MAMMALS ELI LILLY AND COMPANY 2001-11-06 US disclosed
EP-1014962-A1 ANTITHROMBOTIC AGENTS ELI LILLY AND COMPANY (US) 2000-07-05 EP 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
WO-1999000121-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 (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-20030195223-A1 An anticoagulant, blood inhibitor of factor Xa, a N1-amidinebenzoyl- N2-benzoyl-1,2-benzenediamine derivatives; chemical intermediates F12, F11, F2 NR1H4 3141/4885HDAC1 188/4885KCNK9 1024/4885
US-20020120007-A1 Benzamide inhibitors of factor Xa TFPI, F11, F12 NR1H4 2304/4885HDAC1 61/4885KCNK9 1168/4885

“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.