SCHEMBL8401072

SCHEMBL8401072

c1ccc2c(c1)nnn2OC1CCC1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.49
NPSR1 Q6W5P4 1/20 0.49
RXFP1 Q9HBX9 1/20 0.49
POLB P06746 2/20 0.45
ALOX15 P16050 1/20 0.45
KMT2A Q03164 5/20 0.43
MAPT P10636 2/20 0.42
SLC9A1 P19634 2/20 0.42
MAPK1 P28482 1/20 0.42
ATM Q13315 1/20 0.42
KEAP1 Q14145 1/20 0.42
ALDH1A1 P00352 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C9 P11712 1/20 0.42
THPO P40225 1/20 0.42
CYP4Z1 Q86W10 1/20 0.42
SYK P43405 1/20 0.41
NPC1 O15118 1/20 0.41

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
SCHEMBL10072556 0.93 TSHR (0.51) TSHRNPSR1RXFP1POLBALOX15
SCHEMBL28931791 0.76 SLC9A1 (0.42) TSHRNPSR1RXFP1POLBALOX15
SCHEMBL28340453 0.76 TSHR (0.42) TSHRNPSR1RXFP1POLBALOX15
SCHEMBL4773425 0.75 SIRT2 (0.41) TSHRNPSR1RXFP1POLBALOX15
Trifluoroacetic Acid SCHEMBL4773422 0.75 SIRT2 (0.41) TSHRNPSR1RXFP1POLBALOX15
SCHEMBL13604184 0.75 CHEK1 (0.40) TSHRNPSR1POLBKMT2AALDH1A1
SCHEMBL17485144 0.75 TSHR (0.41) TSHRNPSR1RXFP1POLBALOX15
SCHEMBL3024121 0.74 SLC9A1 (0.47) TSHRNPSR1RXFP1POLBKMT2A
SCHEMBL29389351 0.74 TSHR (0.61) TSHRNPSR1RXFP1POLBKMT2A
SCHEMBL736439 0.74 TSHR (0.61) TSHRNPSR1RXFP1POLBKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8114858-B2 Derivatives of 4- or 5-aminosalicylic acid ANTIBE THERAPEUTICS INC. (CA) 2012-02-14 US disclosed
US-8114857-B2 Derivatives of 4- or 5-aminosalicylic acid ANTIBE THERAPEUTICS INC. (CA) 2012-02-14 US disclosed
US-20110130368-A1 DERIVATIVES OF 4- OR 5-AMINOSALICYLIC ACID ANTIBE THERAPEUTICS INC. (CA) 2011-06-02 US disclosed
US-20110112114-A1 INHIBITORS OF SERINE PROTEASES, PARTICULARLY HEPATITIS C VIRUS NS3 PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-05-12 US disclosed
US-20110098257-A1 DERIVATIVES OF 4- OR 5-AMINOSALICYLIC ACID ANTIBE THERAPEUTICS INC. (CA) 2011-04-28 US disclosed
US-7910568-B2 Inflammatory bowel disease, irritable bowel syndrome, Crohn's disease, ulcerative colitis, gastrointestinal disorders; prevention/treatment of colon cancer; releases hydrogen sulfide ANTIBE THERAPEUTICS INC. (CA) 2011-03-22 US disclosed
US-20090233886-A1 DERIVATIVES OF 4- OR 5-AMINOSALICYLIC ACID ANTIBE THERAPEUTICS INC. (CA) 2009-09-17 US disclosed
US-7498355-B2 Derivatives of 4- or 5-aminosalicylic acid ANTIBE THERAPEUTICS INC. (CA) 2009-03-03 US disclosed
US-20080207564-A1 Derivaitves of 4-Or 5-Aminosalicylic Acid ANTIBE THERAPEUTICS INC. (CA) 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 (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-20110098257-A1 DERIVATIVES OF 4- OR 5-AMINOSALICYLIC ACID CBS, SI, APC TSHR 4449/4885NPSR1 334/4885RXFP1 2796/4885
US-20080207564-A1 Derivaitves of 4-Or 5-Aminosalicylic Acid CBS, SI, TST TSHR 4651/4885NPSR1 359/4885RXFP1 3619/4885
US-20090233886-A1 DERIVATIVES OF 4- OR 5-AMINOSALICYLIC ACID CBS, SI, APC TSHR 4449/4885NPSR1 334/4885RXFP1 2796/4885
US-20110130368-A1 DERIVATIVES OF 4- OR 5-AMINOSALICYLIC ACID CBS, SI, APC TSHR 4449/4885NPSR1 334/4885RXFP1 2796/4885
US-20110112114-A1 INHIBITORS OF SERINE PROTEASES, PARTICULARLY HEPATITIS C VIRUS NS3 PROTEASE HPN, PRSS1, PRSS3 TSHR 4795/4885NPSR1 3261/4885RXFP1 4517/4885

“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.