SCHEMBL5099412

SCHEMBL5099412

NCCNCCCc1ccc([N+](=O)[O-])cc1CCO

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.42
CHRM2 P08172 1/20 0.40
KAT2B Q92831 1/20 0.40
CA1 P00915 2/20 0.39
CA2 P00918 2/20 0.39
ALDH1A1 P00352 3/20 0.39
KMT2A Q03164 2/20 0.39
POLB P06746 1/20 0.38
CA12 O43570 1/20 0.38
CA4 P22748 1/20 0.38
CA9 Q16790 1/20 0.38
TDP1 Q9NUW8 2/20 0.37
CYP1A2 P05177 2/20 0.37
MEN1 O00255 1/20 0.37
NPC1 O15118 1/20 0.37
TRPA1 O75762 1/20 0.37
LMNA P02545 1/20 0.37
MAPT P10636 1/20 0.37
CYP2C9 P11712 1/20 0.37
CDK2 P24941 1/20 0.37

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
SCHEMBL5099886 0.86 KAT2B (0.45) CHRM2KAT2BCA1CA2ALDH1A1
SCHEMBL5099403 0.86 ALDH1A1 (0.41) TSHRCA1CA2ALDH1A1KMT2A
SCHEMBL6295397 0.83 TSHR (0.58) TSHRALDH1A1KMT2APOLBTDP1
SCHEMBL5106227 0.81 KAT2B (0.54) TSHRCHRM2KAT2BCA1CA2
SCHEMBL5099870 0.81 KAT2B (0.51) TSHRCHRM2KAT2BCA1CA2
SCHEMBL5099952 0.81 HSD17B10 (0.46) CHRM2KAT2BALDH1A1KMT2APOLB
SCHEMBL5093313 0.81 MAPT (0.52) TSHRALDH1A1KMT2ATDP1CYP1A2
SCHEMBL5106327 0.80 PTGDR2 (0.43) TSHRCHRM2KAT2BALDH1A1KMT2A
SCHEMBL5105804 0.78 POLB (0.57) CHRM2KAT2BCA1CA2ALDH1A1
SCHEMBL5093393 0.78 CA12 (0.55) KAT2BCA1CA2ALDH1A1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7449477-B2 7-phenyl-isoquinoline-5-sulfonylamino derivatives as inhibitors of akt (protein kinase B) ELI LILLY AND COMPANY (US) 2008-11-11 US disclosed
US-20070037796-A1 e.g. 7-Phenyl-isoquinoline-5-sulfonic acid {2-[3 -(4-nitrophenyl)-propylamino]-ethyl}-amide, dihydrochloride salt; antiviral, antineoplastic, anticarcinogenic agents; neoplasms ELI LILLY AND COMPANY 2007-02-15 US disclosed
EP-1689719-A1 7-PHENYL-ISOQUINOLINE-5-SULFONYLAMINO DERIVATIVES AS INHIBITORS OF AKT (PROTEINKINASE B) ELI LILLY AND COMPANY (US) 2006-08-16 EP disclosed
WO-2005054202-A1 7-PHENYL-ISOQUINOLINE-5-SULFONYLAMINO DERIVATIVES AS INHIBITORS OF AKT (PROTEINKINASE B) ELI LILLY AND COMPANY (US) 2005-06-16 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 (1 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-20070037796-A1 e.g. 7-Phenyl-isoquinoline-5-sulfonic acid {2-[3 -(4-nitrophenyl)-propylamino]-ethyl}-amide, dihydrochloride salt; antiviral, antineoplastic, anticarcinogenic agents; neoplasms POLI, HRAS, CHUK TSHR 4385/4885CHRM2 4878/4885KAT2B 2748/4885

“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.