SCHEMBL1080004

SCHEMBL1080004

CNC(=O)C(C)(c1ccccc1)N1CCNCC1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 1/20 0.41
CHRM3 P20309 7/20 0.40
ALDH1A1 P00352 3/20 0.40
HTT P42858 1/20 0.40
KMT2A Q03164 2/20 0.40
POLB P06746 1/20 0.40
MEN1 O00255 1/20 0.40
MAPT P10636 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
HDAC3 O15379 1/20 0.39
HDAC4 P56524 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC7 Q8WUI4 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC10 Q969S8 1/20 0.39
HDAC11 Q96DB2 1/20 0.39
HDAC8 Q9BY41 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
HDAC9 Q9UKV0 1/20 0.39
HDAC5 Q9UQL6 1/20 0.39

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
SCHEMBL18284663 0.84 SIGMAR1 (0.45) SIGMAR1CHRM3ALDH1A1HTTKMT2A
SCHEMBL30066504 0.78 ESR1 (0.39) ALDH1A1MAPTHDAC1HDAC2OPRD1
SCHEMBL30598775 0.77 CHRM3 (0.47) SIGMAR1CHRM3ALDH1A1KMT2AMEN1
SCHEMBL4560565 0.76 HTT (0.44) SIGMAR1ALDH1A1HTTKMT2APOLB
SCHEMBL1088228 0.73 SIGMAR1 (0.39) SIGMAR1CHRM3KMT2APOLBHPGD
SCHEMBL5139721 0.73 OPRD1 (0.49) SIGMAR1CHRM3ALDH1A1HTTKMT2A
SCHEMBL9202300 0.72 CHRM2 (0.46) SIGMAR1CHRM3ALDH1A1HTTKMT2A
SCHEMBL2697321 0.72 CYP2B6 (0.66) SIGMAR1CHRM3ALDH1A1HTTKMT2A
SCHEMBL1079999 0.72 ALDH1A1 (0.47) SIGMAR1CHRM3ALDH1A1HTTKMT2A
SCHEMBL8234488 0.72 CHRM3 (0.43) SIGMAR1CHRM3ALDH1A1KMT2APOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8435980-B2 Pyrrolopyridine inhibitors of kinases ABBVIE INC. (US) 2013-05-07 US disclosed
US-20110015173-A1 PYRROLOPYRIDINE INHIBITORS OF KINASES ABBOTT LABORATORIES (US) 2011-01-20 US disclosed
US-7501407-B2 Pyrimidine A2B selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. (US) 2009-03-10 US disclosed
US-6916804-B2 Pyrimidine A2b selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. (US) 2005-07-12 US disclosed
US-20050119271-A1 Pyrimidine A2B selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. 2005-06-02 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 (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-20110015173-A1 PYRROLOPYRIDINE INHIBITORS OF KINASES CDC7, MAP3K7, CDK1 SIGMAR1 3255/4885CHRM3 3796/4885ALDH1A1 2908/4885
US-20050119271-A1 Pyrimidine A2B selective antagonist compounds, their synthesis and use ADORA2B, ADORA2A, ADORA3 SIGMAR1 218/4885CHRM3 178/4885ALDH1A1 2146/4885

“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.