SCHEMBL1622989

SCHEMBL1622989

CC(=O)OCCCCSC#N

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.47
ALDH3A1 P30838 1/20 0.41
PTGS2 P35354 1/20 0.41
LMNA P02545 2/20 0.37
APOBEC3A P31941 1/20 0.37
APOBEC3G Q9HC16 1/20 0.37
TSHR P16473 3/20 0.36
CHRM5 P08912 2/20 0.36
CHRM1 P11229 2/20 0.36
CHRM3 P20309 2/20 0.36
PGR P06401 1/20 0.36
CHRM2 P08172 1/20 0.36
CHRM4 P08173 1/20 0.36
HTR1A P08908 1/20 0.36
CHRNB2 P17787 1/20 0.36
TBXA2R P21731 1/20 0.36
CHRNB4 P30926 1/20 0.36
CHRNA3 P32297 1/20 0.36
CHRNA7 P36544 1/20 0.36
CHRNA4 P43681 1/20 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
SCHEMBL18784406 0.98 ALDH1A1 (0.45) ALDH1A1ALDH3A1PTGS2LMNAAPOBEC3A
SCHEMBL18784441 0.98 ALDH1A1 (0.45) ALDH1A1ALDH3A1PTGS2LMNAAPOBEC3A
SCHEMBL18784571 0.98 ALDH1A1 (0.45) ALDH1A1ALDH3A1PTGS2LMNAAPOBEC3A
SCHEMBL18784565 0.98 ALDH1A1 (0.45) ALDH1A1ALDH3A1PTGS2LMNAAPOBEC3A
SCHEMBL18784568 0.98 ALDH1A1 (0.45) ALDH1A1ALDH3A1PTGS2LMNAAPOBEC3A
SCHEMBL18784425 0.98 ALDH1A1 (0.45) ALDH1A1ALDH3A1PTGS2LMNAAPOBEC3A
SCHEMBL18784554 0.98 ALDH1A1 (0.45) ALDH1A1ALDH3A1PTGS2LMNAAPOBEC3A
SCHEMBL18784618 0.98 ALDH1A1 (0.45) ALDH1A1ALDH3A1PTGS2LMNAAPOBEC3A
SCHEMBL8557615 0.94 ALDH1A1 (0.48) ALDH1A1ALDH3A1PTGS2LMNAAPOBEC3A
SCHEMBL1622699 0.86

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3162799-B1 FLUOROALKYLATING AGENT KUMIAI CHEMICAL INDUSTRY CO (JP) 2021-03-10 EP disclosed
US-10696640-B2 Fluoroalkylating agent KUMIAI CHEMICAL INDUSTRY CO., LTD. (JP) 2020-06-30 US disclosed
US-20190233380-A1 FLUOROALKYLATING AGENT KUMIAI CHEMICAL INDUSTRY CO., LTD. (JP) 2019-08-01 US disclosed
US-10308613-B2 Fluoroalkylating agent KUMIAI CHEMICAL INDUSTRY CO., LTD. (JP) 2019-06-04 US disclosed
US-20170197920-A1 FLUOROALKYLATING AGENT IHARA CHEMICAL INDUSTRY CO., LTD. (JP) 2017-07-13 US disclosed
EP-3162799-A1 FLUOROALKYLATING AGENT Ihara Chemical Industry Co., Ltd. (JP) 2017-05-03 EP disclosed
CN-105606414-A A set of wire spectrum standard samples and preparation method SHANDONG METALLURGICAL SCIENCE RES INST 2016-05-25 CN disclosed
US-7928264-B2 Aminoalcohol derivatives ASTELLAS PHARMA INC. (JP) 2011-04-19 US disclosed
CN-101039902-B Aminoalcohol derivatives ASTELLAS PHARMA INC 2010-11-10 CN disclosed
EP-1791811-B1 AMINOALCOHOL DERIVATIVES ASTELLAS PHARMA INC (JP) 2009-12-23 EP disclosed
US-20080039506-A1 Aminoalcohol Derivatives ASTELLAS PHARMA INC. (JP) 2008-02-14 US disclosed
CN-101039902-A Aminoalcohol derivatives ASTELLAS PHARMA INC (JP) 2007-09-19 CN disclosed
EP-1791811-A1 AMINOALCOHOL DERIVATIVES Astellas Pharma Inc. (JP) 2007-06-06 EP disclosed
WO-2006033446-A1 AMINOALCOHOL DERIVATIVES ASTELLAS PHARMA INC. (JP) 2006-03-30 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 (5 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-10308613-B2 Fluoroalkylating agent AFF1, AFF4, AFF2 ALDH1A1 2072/4885ALDH3A1 2205/4885PTGS2 4696/4885
US-10696640-B2 Fluoroalkylating agent AFF1, AFF4, AFF2 ALDH1A1 2072/4885ALDH3A1 2205/4885PTGS2 4696/4885
US-20190233380-A1 FLUOROALKYLATING AGENT AFF1, AFF4, AFF2 ALDH1A1 2072/4885ALDH3A1 2205/4885PTGS2 4696/4885
US-20170197920-A1 FLUOROALKYLATING AGENT AFF1, AFF4, AFF2 ALDH1A1 2072/4885ALDH3A1 2205/4885PTGS2 4696/4885
US-20080039506-A1 Aminoalcohol Derivatives HRH4, HRH2, CBR3 ALDH1A1 363/4885ALDH3A1 189/4885PTGS2 1023/4885

“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.