SCHEMBL995991

SCHEMBL995991

C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cl[Ru](Cl)=CSc1ccccc1

nearest known ligand 0.33

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.33
RAB9A P51151 2/20 0.33
KMT2A Q03164 1/20 0.33
HPGD P15428 1/20 0.33
TSHR P16473 1/20 0.33
ALDH1A1 P00352 1/20 0.31
KDM4E B2RXH2 1/20 0.31

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
SCHEMBL1653767 0.79 ALDH1A1 (0.40) HPGDTSHRALDH1A1
SCHEMBL16862855 0.79 NPC1 (0.33) NPC1RAB9AKMT2AHPGDTSHR
SCHEMBL539282 0.79 POLB (0.35) HPGDTSHRALDH1A1KDM4E
SCHEMBL3391334 0.79 POLB (0.35) HPGDTSHRALDH1A1KDM4E
SCHEMBL19305204 0.79 NPC1 (0.33) NPC1RAB9AKMT2AHPGDTSHR
Hydrochloric Acid SCHEMBL4632584 0.78 NPC1 (0.32) NPC1RAB9AKMT2AHPGDTSHR
Hydrochloric Acid SCHEMBL995989 0.78 NPC1 (0.32) NPC1RAB9AKMT2AHPGDTSHR
SCHEMBL27768847 0.73 HSP90AA1 (0.38) RAB9AKDM4E
SCHEMBL28524419 0.72 ALDH1A1 (0.37) NPC1RAB9AKMT2AHPGDALDH1A1
SCHEMBL28528984 0.72 ALDH1A1 (0.37) NPC1RAB9AKMT2AHPGDALDH1A1

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 95 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3233768-B1 1,3-BUTADIENE SYNTHESIS ARLANXEO DEUTSCHLAND GMBH (DE) 2019-02-20 EP claimed
EP-3034486-A1 1,3-butadiene synthesis LANXESS Deutschland GmbH (DE) 2016-06-22 EP claimed
CN-117916227-A Process for preparing perfuming intermediates 弗门尼舍有限公司 2024-04-19 CN disclosed
CN-115003649-A Process for the preparation of perfuming intermediates 弗门尼舍有限公司 2022-09-02 CN disclosed
EP-3233768-B1 1,3-BUTADIENE SYNTHESIS ARLANXEO DEUTSCHLAND GMBH (DE) 2019-02-20 EP disclosed
US-9856265-B2 Macrocyclic inhibitors of hepatitis C virus JANSSEN SCIENCES IRELAND UC (IE) 2018-01-02 US disclosed
US-20170226111-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS JANSSEN SCIENCES IRELAND UC (IE) 2017-08-10 US disclosed
US-9623022-B2 Macrocyclic inhibitors of hepatitis C virus JANSSEN SCIENCES IRELAND UC (IE) 2017-04-18 US disclosed
US-9427440-B2 Macrocyclic indole derivatives useful as hepatitis C virus inhibitors JANSSEN SCIENCES IRELAND UC (IE) 2016-08-30 US disclosed
US-20160235737-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS Janssen Sciences Ireland Unlimited Company (IE) 2016-08-18 US disclosed
EP-3034486-A1 1,3-butadiene synthesis LANXESS Deutschland GmbH (DE) 2016-06-22 EP disclosed
EP-1912996-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS Tibotec Pharmaceuticals Ltd. (IE) 2008-04-23 EP disclosed
EP-1912997-A1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS Tibotec Pharmaceuticals Ltd. (IE) 2008-04-23 EP disclosed
EP-1913014-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS Tibotec Pharmaceuticals Ltd. (IE) 2008-04-23 EP disclosed
WO-2007014925-A1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 WO disclosed
WO-2007014920-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 WO disclosed
WO-2007014918-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 WO disclosed
WO-2007014923-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 WO disclosed
WO-2007014922-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 WO disclosed
WO-2007014921-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 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 (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-20170226111-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS CYP2A7, CYP3A7, HCCS NPC1 514/4885RAB9A 2446/4885KMT2A 3645/4885
US-20160235737-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS CYP2A7, CYP3A7, HCCS NPC1 514/4885RAB9A 2446/4885KMT2A 3645/4885

“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.