SCHEMBL626005

SCHEMBL626005

Nc1c(C(=O)O)ccc(CCCO)c1CCCO

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DHODH Q02127 1/20 0.38
G6PD P11413 1/20 0.37
CASP7 P55210 1/20 0.37
CASP6 P55212 1/20 0.37
GABRP O00591 4/20 0.36
GABRD O14764 4/20 0.36
GABRA1 P14867 4/20 0.36
GABRB1 P18505 4/20 0.36
GABRG2 P18507 4/20 0.36
GABRB3 P28472 4/20 0.36
GABRA5 P31644 4/20 0.36
GABRA3 P34903 4/20 0.36
GABRA2 P47869 4/20 0.36
GABRB2 P47870 4/20 0.36
GABRA4 P48169 4/20 0.36
GABRE P78334 4/20 0.36
GABRA6 Q16445 4/20 0.36
GABRG1 Q8N1C3 4/20 0.36
GABRG3 Q99928 4/20 0.36
GABRQ Q9UN88 4/20 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
SCHEMBL10626499 0.86 CASP6 (0.39) G6PDCASP7CASP6GABRPGABRD
SCHEMBL27789457 0.85 GABRP (0.51) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL10435402 0.83 PPARA (0.49) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL27799042 0.83 PPARA (0.49) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL1769066 0.81 DHODH (0.36) DHODHCA2PTPN1CYP1A2SLC16A3
SCHEMBL4075236 0.80 ALDH1A1 (0.45) CA2MAPTALDH1A1MEN1LMNA
SCHEMBL8724102 0.78 CASP6 (0.38) G6PDCASP7CASP6GABRPGABRD
SCHEMBL17910042 0.78 G6PD (0.55) DHODHG6PDCASP7CASP6ALDH1A1
SCHEMBL1193578 0.78 BID (0.36) DHODHCA2CYP1A2HTT
SCHEMBL19244713 0.78 SLC16A3 (0.40) G6PDCASP7CASP6GABRPGABRD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3099284-A1 OIL-IN-WATER EMULSION SUNSCREEN COMPOSITION ISP Investments Inc. (US) 2016-12-07 EP disclosed
WO-2015116899-A1 OIL-IN -WATER EMULSION SUNSCREEN COMPOSITION ISP INVESTMENTS INC. (US) 2015-08-06 WO disclosed
EP-2603197-A2 \"GREEN\" DIESTER AMINES AND PERSONAL CARE PRODUCTS Croda, Inc. (US) 2013-06-19 EP disclosed
WO-2012078961-A1 COMPOSITIONS COMPRISING STABILIZED KETO-ENOL UV ABSORBERS ISP INVESTMENT INS. (US) 2012-06-14 WO disclosed
WO-2012021436-A2 \"GREEN\" DIESTER AMINES AND PERSONAL CARE PRODUCTS CRODA, INC. (US) 2012-02-16 WO disclosed
EP-1469813-A4 ADDITIVES AND PRODUCTS INCLUDING OLIGOESTERS CRODA INC (US) 2008-08-27 EP disclosed
US-7202204-B2 improved environmental properties, improved stability in a higher pH and improved substantivity CRODA, INC. (US) 2007-04-10 US disclosed
EP-1414397-A4 ANTI-IRRITANTS CRODA INC (US) 2006-07-19 EP disclosed
US-20050288198-A1 Personal care product containing diester quat CRODA, INC. (US) 2005-12-29 US disclosed
EP-1463794-A4 IMMIDAZOLINE QUATS CRODA INC (US) 2005-11-16 EP disclosed
US-20040220062-A1 Imidazoline quats CRODA, INC. 2004-11-04 US disclosed
EP-1469813-A2 ADDITIVES AND PRODUCTS INCLUDING OLIGOESTERS Croda, Inc. (US) 2004-10-27 EP disclosed
EP-1463794-A1 IMMIDAZOLINE QUATS Croda, Inc. (US) 2004-10-06 EP disclosed
EP-1463793-A1 MIXTURES OF QUATERNARY COMPOUNDS Croda, Inc. (US) 2004-10-06 EP disclosed
EP-1414397-A2 ANTI-IRRITANTS Croda, Inc. (US) 2004-05-06 EP disclosed
WO-2003063790-A2 ADDITIVES AND PRODUCTS INCLUDING OLIGOESTERS CRODA, INC. (US) 2003-08-07 WO disclosed
WO-2003060046-A1 MIXTURES OF QUATERNARY COMPOUNDS CRODA, INC. (US) 2003-07-24 WO disclosed
WO-2003060048-A1 IMMIDAZOLINE QUATS CRODA, INC. (US) 2003-07-24 WO disclosed
WO-2003013439-A2 ANTI-IRRITANTS CRODA, INC. (US) 2003-02-20 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-20040220062-A1 Imidazoline quats INMT, QPCTL, DEK DHODH 2228/4885G6PD 2409/4885CASP7 3732/4885
US-20050288198-A1 Personal care product containing diester quat QARS1, QPCTL, QPCT DHODH 1388/4885G6PD 738/4885CASP7 2254/4885

“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.