SCHEMBL2739656

SCHEMBL2739656

Cc1ccc(C#N)c(C(C)(C)C)n1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 1/20 0.41
TDP1 Q9NUW8 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
CDK1 P06493 1/20 0.37
KDR P35968 1/20 0.37
CYP2D6 P10635 1/20 0.35
SLC6A2 P23975 1/20 0.35
SLC6A4 P31645 1/20 0.35
NOS2 P35228 1/20 0.35
ALDH1A1 P00352 4/20 0.35
AR P10275 1/20 0.35
POLB P06746 2/20 0.35
TSHR P16473 1/20 0.34
KDM4E B2RXH2 2/20 0.34
SMN1; SMN2 Q16637 2/20 0.34
CYP11B1 P15538 1/20 0.34
CYP11B2 P19099 1/20 0.34
MEN1 O00255 2/20 0.34
MAPT P10636 2/20 0.34
KMT2A Q03164 2/20 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
SCHEMBL14932519 0.82 AR (0.48) HRH4TDP1L3MBTL1ARPOLB
SCHEMBL22543794 0.80 CDK1 (0.37) CDK1KDRALDH1A1ARPOLB
SCHEMBL14747474 0.80 CCR1 (0.33) RAB9A
SCHEMBL15429601 0.78 NOS3 (0.37) CDK1KDRNOS2ALDH1A1AR
SCHEMBL20890054 0.77 CDK1 (0.38) TDP1L3MBTL1CDK1KDRALDH1A1
SCHEMBL20889918 0.76 CDK1 (0.37) CDK1KDRALDH1A1ARKDM4E
SCHEMBL12775303 0.76 AR (0.40) CDK1KDRSLC6A4NOS2AR
SCHEMBL20892175 0.76 AR (0.37) L3MBTL1CDK1KDRALDH1A1AR
SCHEMBL1641172 0.74 HRH4 (0.45) HRH4TDP1L3MBTL1CYP2D6SLC6A2
SCHEMBL31253097 0.74 HRH4 (0.45) HRH4TDP1L3MBTL1CYP2D6SLC6A2

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
WO-2019074979-A1 HETEROCYCLIC COMPOUNDS AND USES THEREOF GIRAFPHARMA, LLC (US) 2019-04-18 WO disclosed
US-20140107100-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture EXELIXIS, INC. (US) 2014-04-17 US disclosed
US-8481544-B2 Antibacterial compositions BIOTA EUROPE LIMITED (GB) 2013-07-09 US disclosed
US-8481544-B2 Antibacterial compositions BIOTA EUROPE LIMITED (GB) 2013-07-09 US disclosed
US-8389516-B2 Antibacterial compositions BIOTA EUROPE LIMITED (GB) 2013-03-05 US disclosed
US-20120004221-A1 Antibacterial Compositions BIOTA EUROPE LIMITED (GB) 2012-01-05 US disclosed
US-20110263590-A1 Antibacterial Compositions BIOTA EUROPE LIMITED (GB) 2011-10-27 US disclosed
US-7977340-B2 Antibacterial compositions PROLYSIS LTD. (GB) 2011-07-12 US disclosed
US-7902373-B2 asthma; for treating prostaglandin D2 mediated diseases; e.g. 6-(3-fluorophenyl)-N-[1-(1-methyl-1H-tetrazol-5-yl)piperidin-4-yl]nicotinamide PFIZER INC (US) 2011-03-08 US disclosed
US-20100311766-A1 ANTIBACTERIAL COMPOSITIONS BIOTA EUROPE LTD (GB) 2010-12-09 US disclosed
US-20090197877-A1 Antibacterial Compositions PROLYSIS LTD. (GB) 2009-08-06 US disclosed
US-20080146569-A1 Nicotinamide Derivatives PFIZER INC. 2008-06-19 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 (6 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-20120004221-A1 Antibacterial Compositions CYCS, COX6C, RPS6 HRH4 706/4885TDP1 4554/4885L3MBTL1 1005/4885
US-20090197877-A1 Antibacterial Compositions CYCS, COX6C, INTS6 HRH4 706/4885TDP1 4841/4885L3MBTL1 2198/4885
US-20100311766-A1 ANTIBACTERIAL COMPOSITIONS C5, AGK, CYCS HRH4 2146/4885TDP1 4663/4885L3MBTL1 551/4885
US-20140107100-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA HRH4 698/4885TDP1 4327/4885L3MBTL1 4834/4885
US-20080146569-A1 Nicotinamide Derivatives NNT, NAMPT, NADK HRH4 332/4885TDP1 2502/4885L3MBTL1 4472/4885
US-20110263590-A1 Antibacterial Compositions CYCS, COX6C, RPS6 HRH4 698/4885TDP1 4588/4885L3MBTL1 1018/4885

“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.