SCHEMBL5077574

SCHEMBL5077574

CCCCC(CC)CN(CCC(=O)OCC)C(C)=O

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 4/20 0.50
TSHR P16473 3/20 0.50
TDP1 Q9NUW8 2/20 0.50
ATM Q13315 1/20 0.50
CA2 P00918 4/20 0.40
RECQL P46063 1/20 0.37
ALDH1A1 P00352 5/20 0.37
LMNA P02545 2/20 0.37
CYP1A2 P05177 1/20 0.36
HSD17B10 Q99714 1/20 0.35
KMT2A Q03164 2/20 0.35
POLB P06746 1/20 0.35
CCKBR P32239 1/20 0.34
CA1 P00915 1/20 0.34
DNM1 Q05193 1/20 0.34

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
SCHEMBL5081959 0.90 ATM (0.49) CYP3A4TSHRTDP1ATMCA2
SCHEMBL5077577 0.90 CYP3A4 (0.64) CYP3A4TSHRTDP1ATMCA2
SCHEMBL5078272 0.85 CYP3A4 (0.47) CYP3A4TSHRTDP1ATMCA2
SCHEMBL5139117 0.84 CYP3A4 (0.54) CYP3A4TSHRTDP1ATMCA2
SCHEMBL9419541 0.82 CA2 (0.44) CYP3A4TSHRTDP1ATMCA2
SCHEMBL5137409 0.82 CYP3A4 (0.51) CYP3A4TSHRTDP1ATMCA2
SCHEMBL5081506 0.81 CYP3A4 (0.66) CYP3A4TSHRTDP1ATMCA2
SCHEMBL7789131 0.80 CA2 (0.48) CYP3A4TSHRTDP1ATMCA2
SCHEMBL5138312 0.80 TSHR (0.49) CYP3A4TSHRTDP1ATMCA2
SCHEMBL16475 0.79 CYP1A2 (0.44) ALDH1A1LMNACYP1A2CCKBRCA1

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
US-20080319015-A1 Insect Repellent Mixture MERCK PATENT GESELLSCHAFT (DE) 2008-12-25 US claimed
EP-1965639-A1 INSECT REPELLENT MIXTURE Merck Patent GmbH (DE) 2008-09-10 EP claimed
WO-2007079822-A1 INSECT REPELLENT MIXTURE MERCK PATENT GMBH (DE) 2007-07-19 WO claimed
US-20070141014-A1 Formulation assistants MERCK PATENT GESELLSCHAFT MIT BESCHRAENKTER HAFTUNG (DE) 2007-06-21 US claimed
EP-1725520-A2 FORMULATION AUXILIARY AGENTS (AMINOPROPANOIC ACID DERIVATIVE) IN COSMETIC OR DERMATOLIGICAL PREPARATIONS MERCK PATENT GmbH (DE) 2006-11-29 EP claimed
WO-2005074897-A2 FORMULATION AUXILIARY AGENTS (AMINOPROPANOIC ACID DERIVATIVE) IN COSMETIC OR DERMATOLOGICAL PREPARATIONS MERCK PATENT GMBH (DE) 2005-08-18 WO claimed
US-20080319015-A1 Insect Repellent Mixture MERCK PATENT GESELLSCHAFT (DE) 2008-12-25 US disclosed
EP-1965639-A1 INSECT REPELLENT MIXTURE Merck Patent GmbH (DE) 2008-09-10 EP disclosed
WO-2007079822-A1 INSECT REPELLENT MIXTURE MERCK PATENT GMBH (DE) 2007-07-19 WO disclosed
US-20070141014-A1 Formulation assistants MERCK PATENT GESELLSCHAFT MIT BESCHRAENKTER HAFTUNG (DE) 2007-06-21 US disclosed
EP-1725520-A2 FORMULATION AUXILIARY AGENTS (AMINOPROPANOIC ACID DERIVATIVE) IN COSMETIC OR DERMATOLIGICAL PREPARATIONS MERCK PATENT GmbH (DE) 2006-11-29 EP disclosed
WO-2005074897-A2 FORMULATION AUXILIARY AGENTS (AMINOPROPANOIC ACID DERIVATIVE) IN COSMETIC OR DERMATOLOGICAL PREPARATIONS MERCK PATENT GMBH (DE) 2005-08-18 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-20070141014-A1 Formulation assistants C1S, C1R, AKR1C3 CYP3A4 104/4885TSHR 2444/4885TDP1 4665/4885
US-20080319015-A1 Insect Repellent Mixture DDT, BCHE, DNPH1 CYP3A4 1141/4885TSHR 4143/4885TDP1 1648/4885

“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.