SCHEMBL3176900

SCHEMBL3176900

Cc1cc2cccc3c2n1C[C@](CC1CNCCO1)(C(=O)c1cccc2ccccc12)O3

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SSTR4 P31391 7/20 0.35
ALDH1A1 P00352 4/20 0.33
CNR1 P21554 3/20 0.33
CNR2 P34972 3/20 0.33
NPC1 O15118 2/20 0.33
REN P00797 1/20 0.33
MAPT P10636 1/20 0.33
MTOR P42345 1/20 0.33
RAB9A P51151 1/20 0.33
KDM4E B2RXH2 1/20 0.32
HPGD P15428 1/20 0.32
HSD17B10 Q99714 1/20 0.32
SLC6A2 P23975 1/20 0.32
SLC6A4 P31645 1/20 0.32
OPRM1 P35372 1/20 0.32
OPRD1 P41143 1/20 0.32
OPRK1 P41145 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
CHEK1 O14757 1/20 0.31

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
SCHEMBL4089485 0.72 SSTR4 (0.35) SSTR4ALDH1A1CNR1CNR2NPC1
SCHEMBL17237462 0.69 ALDH1A1 (0.38) SSTR4ALDH1A1CNR1CNR2NPC1
SCHEMBL5792354 0.69 ALDH1A1 (0.38) SSTR4ALDH1A1CNR1CNR2NPC1
SCHEMBL13162864 0.60 CHEK1 (0.56) SSTR4ALDH1A1NPC1MAPTRAB9A
SCHEMBL2099003 0.56 WNT1 (0.46) SSTR4ALDH1A1MAPTSLC6A2SLC6A4
SCHEMBL28731826 0.56 SLC6A2 (0.45) SSTR4SLC6A2SLC6A4CHEK1
SCHEMBL1961847 0.56 SLC6A2 (0.50) SSTR4SLC6A2SLC6A4OPRD1OPRK1
SCHEMBL7885676 0.55 ADRA2C (0.44) SLC6A2SLC6A4CHEK1
SCHEMBL28322286 0.55 SSTR4 (0.45) SSTR4MAPTSLC6A2SLC6A4
SCHEMBL28589273 0.55 DHFR (0.50) KDM4ESLC6A2SLC6A4OPRD1OPRK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1919471-B1 (INDOL-3-YL)-HETEROCYCLE DERIVATIVES AS AGONISTS OF THE CANNABINOID CB1 RECEPTOR MERCK SHARP & DOHME (NL) 2014-01-08 EP disclosed
EP-2125795-B1 INDOLE DERIVATIVES MSD OSS BV (NL) 2013-03-20 EP disclosed
US-7772227-B2 Tricyclic 1-[(indol-3-yl)carbonyl]piperazine derivatives as cannabinoid CB1 receptor agonists N.V. ORGANON (NL) 2010-08-10 US disclosed
US-7763732-B2 7-Chloro-3-({5-[N-(morpholin-1-ylcarboxamido)methyl]aminomethyl}-([1,2,4]-thiadiazol-3-yl))-1-(tetrahydropyran-4-yl)methyl-1H-indole, hydrochloride salt; treatment of pain N.V. ORGANON (NL) 2010-07-27 US disclosed
US-7700634-B2 (Indol-3-yl) heterocycle derivatives as agonists of the cannabinoid CB1 receptor N.V. ORGANON (NL) 2010-04-20 US disclosed
US-7655645-B2 Analgesics; neuropathic pain, cancer pain, multiple sclerosis N.V. ORGANON (NL) 2010-02-02 US disclosed
US-20080207598-A1 INDOLE DERIVATIVES N.V. ORGANON (NL) 2008-08-28 US disclosed
EP-1725232-B1 (INDOL-3-YL)-HETEROCYCLE DERIVATIVES AS AGONISTS OF THE CANNABINOID CB1 RECEPTOR ORGANON NV (NL) 2008-01-23 EP disclosed
US-20070142446-A1 (Indol-3-yl) heterocycle derivatives as a agonists of the cannabinoid cb1 receptor MERCK SHARP & DOHME B.V. (NL) 2007-06-21 US disclosed
US-20070088025-A1 such as (R)-3-Cyclohexyl-2,3-dihydro-6-(4-ethylpiperazin-1-ylcarbonyl)pyrrolo[1,2,3-de]-1,4-benzoxazine hydrochloride salt, used as analgesics for the treatment of post-operative pain, chronic pain neuropathic pain, cancer pain and spasticity associated with multiple sclerosis AKZO NOBEL N.V. (NL) 2007-04-19 US disclosed
US-20070082931-A1 Indole derivatives AKZO NOBLE N.V. (NL) 2007-04-12 US disclosed
EP-1696930-B1 TRICYCLIC 1-((3-INDOL-3-YL)CARBONYL)PIPERAZINE DERIVATIVES AS CANNABINOID CB1 RECEPTOR AGONISTS ORGANON NV (NL) 2007-04-11 EP 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 (4 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-20070082931-A1 Indole derivatives IDO1, TPH1, IDO2 SSTR4 633/4885ALDH1A1 198/4885CNR1 36/4885
US-20080207598-A1 INDOLE DERIVATIVES CNR1, CNR2, OPRD1 SSTR4 138/4885ALDH1A1 4175/4885CNR1 1/4885
US-20070142446-A1 (Indol-3-yl) heterocycle derivatives as a agonists of the cannabinoid cb1 receptor CNR1, CNR2, OPRL1 SSTR4 336/4885ALDH1A1 1616/4885CNR1 1/4885
US-20070088025-A1 such as (R)-3-Cyclohexyl-2,3-dihydro-6-(4-ethylpiperazin-1-ylcarbonyl)pyrrolo[1,2,3-de]-1,4-benzoxazine hydrochloride salt, used as analgesics for the treatment of post-operative pain, chronic pain neuropathic pain, cancer pain and spasticity associated with multiple sclerosis OPRD1, OPRK1, OPRM1 SSTR4 332/4885ALDH1A1 2439/4885CNR1 4/4885

“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.