SCHEMBL5099535

SCHEMBL5099535

NCCNCCCc1ccc(Cl)cc1C1CCNCC1

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 5/20 0.40
SLC6A2 P23975 4/20 0.40
SLC6A3 Q01959 3/20 0.40
HTR6 P50406 3/20 0.37
HTR1A P08908 3/20 0.36
KCNH2 Q12809 1/20 0.35
SCN9A Q15858 4/20 0.34
SIGMAR1 Q99720 1/20 0.34
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
SHMT1 P34896 1/20 0.34
SHMT2 P34897 1/20 0.34
HTR3A P46098 1/20 0.33

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
SCHEMBL5099525 0.85 SLC6A2 (0.37) SLC6A4SLC6A2SLC6A3HTR6HTR1A
SCHEMBL5099925 0.78 OPRL1 (0.48) SHMT1
SCHEMBL5096964 0.75 HTR2C (0.50)
SCHEMBL5093253 0.75 HTR3A (0.45) SLC6A4HTR6HTR1ASIGMAR1HTR3A
SCHEMBL5099392 0.73 SIGMAR1 (0.47) SIGMAR1
SCHEMBL5093218 0.72 SIGMAR1 (0.42) SLC6A4HTR6HTR1ASIGMAR1
Hydrochloric Acid SCHEMBL4881795 0.69 SLC6A2 (0.55) SLC6A4SLC6A2SLC6A3HTR1AKCNH2
SCHEMBL15818896 0.68 CYP2A6 (0.43)
SCHEMBL5099917 0.68 OPRL1 (0.44) SLC6A3SHMT1
SCHEMBL5105811 0.68 ALDH1A1 (0.39) HTR6HTR1A

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 SLC6A4 1906/4885SLC6A2 1644/4885SLC6A3 1226/4885

“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.