SCHEMBL3753696

SCHEMBL3753696

CNCCN(C)c1nc2ccc([N+](=O)[O-])cc2s1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.53
SMN1; SMN2 Q16637 2/20 0.53
RIPK1 Q13546 1/20 0.52
ALDH1A1 P00352 3/20 0.50
CYP3A4 P08684 1/20 0.50
TSHR P16473 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
KMT2A Q03164 6/20 0.49
DYRK1A Q13627 1/20 0.49
PDK1 Q15118 1/20 0.49
CA2 P00918 1/20 0.46
CA5A P35218 1/20 0.46
MAPT P10636 4/20 0.45
POLB P06746 1/20 0.45
STAT1 P42224 1/20 0.45
ACP1 P24666 1/20 0.45
NPC1 O15118 2/20 0.44
RAB9A P51151 2/20 0.44
NOD2 Q9HC29 1/20 0.44
APOBEC3A P31941 1/20 0.44

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
SCHEMBL3743863 0.86 SMN1; SMN2 (0.57) HTTSMN1; SMN2RIPK1ALDH1A1CYP3A4
SCHEMBL4681625 0.85 KMT2A (0.60) HTTSMN1; SMN2RIPK1ALDH1A1CYP3A4
SCHEMBL3749107 0.81 DYRK1A (0.53) HTTSMN1; SMN2RIPK1ALDH1A1CYP3A4
SCHEMBL22130278 0.81 HTT (0.66) HTTSMN1; SMN2RIPK1ALDH1A1CYP3A4
SCHEMBL31219325 0.81 HTT (0.66) HTTSMN1; SMN2RIPK1ALDH1A1CYP3A4
SCHEMBL3742001 0.80 RAB9A (0.55) HTTSMN1; SMN2RIPK1ALDH1A1CYP3A4
SCHEMBL14979027 0.80 HTT (0.54) HTTSMN1; SMN2RIPK1ALDH1A1CYP3A4
SCHEMBL3748601 0.79 RAB9A (0.54) HTTSMN1; SMN2RIPK1ALDH1A1CYP3A4
SCHEMBL3749123 0.79 SMN1; SMN2 (0.59) HTTSMN1; SMN2RIPK1ALDH1A1CYP3A4
SCHEMBL3754832 0.77 ALDH1A1 (0.56) HTTSMN1; SMN2ALDH1A1CYP3A4TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7838543-B2 Melanin Concentrating Hormone Receptor 1; Obesity; 4'-Fluoro-biphenyl-4-carboxylic acid {2-[(2-dimethylamino-ethyl)-methyl-amino]-benzothiazol-6-yl}amide; 4-Cyclohexyl-N-{2-[(2-dimethylamino-ethyl)-methyl-amino]-benzooxazol-5-yl}-benzamide; 2-aminobenzoxazoles or 2-aminobenzothiazoles ELI LILLY AND COMPANY (US) 2010-11-23 US disclosed
US-7838543-B2 Melanin Concentrating Hormone Receptor 1; Obesity; 4'-Fluoro-biphenyl-4-carboxylic acid {2-[(2-dimethylamino-ethyl)-methyl-amino]-benzothiazol-6-yl}amide; 4-Cyclohexyl-N-{2-[(2-dimethylamino-ethyl)-methyl-amino]-benzooxazol-5-yl}-benzamide; 2-aminobenzoxazoles or 2-aminobenzothiazoles ELI LILLY AND COMPANY (US) 2010-11-23 US disclosed
US-7838543-B2 Melanin Concentrating Hormone Receptor 1; Obesity; 4'-Fluoro-biphenyl-4-carboxylic acid {2-[(2-dimethylamino-ethyl)-methyl-amino]-benzothiazol-6-yl}amide; 4-Cyclohexyl-N-{2-[(2-dimethylamino-ethyl)-methyl-amino]-benzooxazol-5-yl}-benzamide; 2-aminobenzoxazoles or 2-aminobenzothiazoles ELI LILLY AND COMPANY (US) 2010-11-23 US disclosed
US-20090170913-A1 NOVEL MCH RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY 2009-07-02 US disclosed
US-20090170913-A1 NOVEL MCH RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY 2009-07-02 US disclosed
US-20090170913-A1 NOVEL MCH RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY 2009-07-02 US disclosed
EP-1828177-B1 NOVEL MCH RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-08-13 EP disclosed
EP-1828177-B1 NOVEL MCH RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2008-08-13 EP disclosed
EP-1828177-A2 NOVEL MCH RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2007-09-05 EP disclosed
WO-2006066173-A2 NOVEL MCH RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2006-06-22 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-20090170913-A1 NOVEL MCH RECEPTOR ANTAGONISTS MCHR1, MCHR2, MC1R HTT 309/4885SMN1; SMN2 2294/4885RIPK1 3842/4885

“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.