SCHEMBL4922970

SCHEMBL4922970

CC1(C)Cc2c(C#N)c(S)nc(N3CCOCC3)c2CO1

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 11/20 0.69
KDM4E B2RXH2 10/20 0.69
HPGD P15428 9/20 0.69
HSD17B10 Q99714 4/20 0.65
NPSR1 Q6W5P4 5/20 0.62
MAPT P10636 1/20 0.62
HTT P42858 3/20 0.61
MAPK1 P28482 1/20 0.61
CYP1A2 P05177 1/20 0.60
CYP3A4 P08684 1/20 0.60
CYP2C9 P11712 1/20 0.60
CYP2C19 P33261 1/20 0.60
MEN1 O00255 4/20 0.58
KMT2A Q03164 4/20 0.58
HIF1A Q16665 2/20 0.58
TSHR P16473 1/20 0.56
CASP1 P29466 1/20 0.55
PPARG P37231 1/20 0.55
CASP7 P55210 1/20 0.55
NCOA2 Q15596 1/20 0.55

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
SCHEMBL5013044 0.90 ALDH1A1 (0.71) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL5012401 0.89 ALDH1A1 (0.69) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL5015889 0.88 ALDH1A1 (0.58) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL4053983 0.81 ALDH1A1 (0.48) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL16222615 0.79 ALDH1A1 (0.50) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL17344003 0.77 KDM4E (0.88) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL17211719 0.77 NPSR1 (0.79) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL1320500 0.76 ALDH1A1 (0.66) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL16222482 0.75 NPSR1 (0.85) ALDH1A1KDM4EHPGDHSD17B10NPSR1
SCHEMBL4708582 0.74 MEN1 (0.72) ALDH1A1KDM4EHPGDHSD17B10NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9540389-B2 Antimicrobial potentiators MICROBIOTIX, INC. (US) 2017-01-10 US disclosed
US-9540389-B2 Antimicrobial potentiators MICROBIOTIX, INC. (US) 2017-01-10 US disclosed
US-20160075714-A1 Antimicrobial Potentiators MICROBIOTIX, INC. (US) 2016-03-17 US disclosed
WO-2014179784-A2 ANTIMICROBIAL POTENTIATORS MICROBIOTIX, INC. (US) 2014-11-06 WO disclosed
US-20080221096-A1 Pyrido[3' ,2':4,5]Furo[3,2-d]Pyrimidine Derivatives LABORATORIOS ALMIRALL, S.A. (ES) 2008-09-11 US disclosed
US-20080207645-A1 Pyridothienopyrimidine Derivatives PAGES SANTACANA LUIS MIGUEL 2008-08-28 US 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-20080207645-A1 Pyridothienopyrimidine Derivatives PDE4A, PDE5A, PDE3B ALDH1A1 438/4885KDM4E 1526/4885HPGD 25/4885
US-20080221096-A1 Pyrido[3' ,2':4,5]Furo[3,2-d]Pyrimidine Derivatives NR1H2, CBR3, NR4A1 ALDH1A1 2625/4885KDM4E 3618/4885HPGD 1978/4885
US-20160075714-A1 Antimicrobial Potentiators NR1H2, ABCC5, NR1H3 ALDH1A1 4200/4885KDM4E 3407/4885HPGD 1994/4885

“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.