SCHEMBL6541792

SCHEMBL6541792

CC(C)c1ccc(C(=O)Nc2c(N)ccc(OCC(=O)OCc3ccccc3)c2C(=O)c2cccc(C#N)c2)cc1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
VNN1 O95497 5/20 0.39
HDAC1 Q13547 1/20 0.38
SIRT2 Q8IXJ6 1/20 0.37
SIRT1 Q96EB6 1/20 0.37
SIRT3 Q9NTG7 1/20 0.37
CNR1 P21554 1/20 0.37
CNR2 P34972 1/20 0.37
CYP19A1 P11511 1/20 0.36
GPR139 Q6DWJ6 1/20 0.36
MDM2 Q00987 1/20 0.36
MCL1 Q07820 1/20 0.36
MRGPRX4 Q96LA9 3/20 0.36

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
SCHEMBL6542558 0.91 LMNA (0.40) VNN1HDAC1
Ammonia Solution, Strong SCHEMBL7085792 0.88 VNN1 (0.40) VNN1GPR139MRGPRX4
SCHEMBL6768317 0.86 F10 (0.42) HDAC1SIRT2SIRT1SIRT3MDM2
SCHEMBL6542419 0.80 HDAC1 (0.45) VNN1HDAC1CNR1CNR2GPR139
SCHEMBL6541880 0.78 HDAC1 (0.42) VNN1HDAC1CNR1CNR2GPR139
SCHEMBL6542430 0.78 VNN1 (0.40) VNN1HDAC1
SCHEMBL6541759 0.78 HDAC1 (0.39) VNN1HDAC1CNR1CNR2GPR139
Hydrochloric Acid SCHEMBL6772732 0.77 F10 (0.41)
SCHEMBL6772247 0.77 F10 (0.51) HDAC1SIRT2SIRT1SIRT3
Hydrochloric Acid SCHEMBL6774148 0.75 F10 (0.46) SIRT2SIRT1SIRT3

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 VNN1 109/4885HDAC1 188/4885SIRT2 801/4885

“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.