SCHEMBL5544694

SCHEMBL5544694

O=C(O)[C@H]1CC[C@H](c2ccncc2)CC1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.61
RAB9A P51151 1/20 0.61
AKR1C3 P42330 1/20 0.55
AKR1C1 Q04828 1/20 0.55
MAPT P10636 2/20 0.48
PDE4A P27815 1/20 0.44
PDE4B Q07343 1/20 0.44
PDE4C Q08493 1/20 0.44
PDE4D Q08499 1/20 0.44
ROCK2 O75116 1/20 0.44
PRKG1 Q13976 1/20 0.44
DGAT1 O75907 1/20 0.44
SOAT1 P35610 1/20 0.44
ALDH1A1 P00352 2/20 0.44
HSD17B10 Q99714 1/20 0.44
KDM4E B2RXH2 2/20 0.43
RECQL P46063 1/20 0.43
HRH3 Q9Y5N1 1/20 0.42
TRPV6 Q9H1D0 1/20 0.42
KDM4C Q9H3R0 1/20 0.41

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
SCHEMBL5544699 1.00 NPC1 (0.61) NPC1RAB9AAKR1C3AKR1C1MAPT
SCHEMBL19868723 0.83 MAPT (0.47) NPC1RAB9AAKR1C3AKR1C1MAPT
SCHEMBL31644205 0.82 AKR1C3 (0.52) NPC1RAB9AAKR1C3AKR1C1MAPT
SCHEMBL664284 0.82 NPC1 (0.79) NPC1RAB9AAKR1C3AKR1C1PDE4A
SCHEMBL3516198 0.82 NPC1 (0.79) NPC1RAB9AAKR1C3AKR1C1PDE4A
SCHEMBL2511695 0.82 NPC1 (0.79) NPC1RAB9AAKR1C3AKR1C1PDE4A
SCHEMBL1515255 0.81
SCHEMBL17329284 0.80 NPC1 (0.50) NPC1RAB9AAKR1C3AKR1C1MAPT
SCHEMBL4444928 0.80 NPC1 (0.76) NPC1RAB9AAKR1C3AKR1C1PDE4A
Hydrochloric Acid SCHEMBL10892943 0.80 NPC1 (0.76) NPC1RAB9AAKR1C3AKR1C1PDE4A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070129371-A1 Novel ethylenediamine derivatives DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-06-07 US disclosed
EP-1031563-B1 SULFONYL DERIVATIVES DAIICHI SEIYAKU CO (JP) 2005-12-28 EP disclosed
EP-1577302-A1 NOVEL ETHYLENEDIAMINE DERIVATIVES DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2005-09-21 EP disclosed
US-6747023-B1 INHIBITORS FOR ACTIVATED COAGULATION FACTOR X, COAGULATION SUPPRESSORS DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-06-08 US disclosed
US-20040082611-A1 Anticoagulants; brain disorders; respiratory system disorders; side effect reduction DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-04-29 US disclosed
US-20030232808-A1 Sulfonyl derivatives DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-12-18 US disclosed
US-6525042-B1 Inhibits an activated coagulation factor FXa; anticoagulant, antithrombotic DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-02-25 US disclosed
EP-1104754-A1 NOVEL SULFONYL DERIVATIVES DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2001-06-06 EP disclosed
EP-1031563-A1 SULFONYL DERIVATIVES DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2000-08-30 EP 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-20070129371-A1 Novel ethylenediamine derivatives C1R, C9, C1S NPC1 3135/4885RAB9A 3871/4885AKR1C3 748/4885
US-20040082611-A1 Anticoagulants; brain disorders; respiratory system disorders; side effect reduction F2, CYC1, SULT2A1 NPC1 4421/4885RAB9A 3592/4885AKR1C3 1221/4885
US-20030232808-A1 Sulfonyl derivatives SULT1E1, SULT2A1, SULT1A1 NPC1 3071/4885RAB9A 3017/4885AKR1C3 4112/4885

“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.