SCHEMBL12680443

SCHEMBL12680443

O/N=C/c1c[nH]c2ccc(-c3ccc(-c4ccc(O)cc4O)cc3)cc12

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTR1A P08908 5/20 0.49
▸ HTR2C P28335 5/20 0.48
▸ HPGD P15428 1/20 0.48
▸ HTT P42858 1/20 0.48
▸ HTR1D P28221 3/20 0.46
▸ CCNT1 O60563 1/20 0.44
▸ CDK9 P50750 1/20 0.44
▸ HASPIN Q8TF76 1/20 0.44
▸ RRM1 P23921 1/20 0.44
▸ CA12 O43570 1/20 0.41
▸ CA1 P00915 1/20 0.41
▸ CA2 P00918 1/20 0.41
▸ ESR1 P03372 1/20 0.41
▸ CA9 Q16790 1/20 0.41
▸ ESR2 Q92731 1/20 0.41
▸ CHRNA7 P36544 1/20 0.41
▸ ALOX5 P09917 1/20 0.37
▸ NTRK1 P04629 1/20 0.36
▸ CDK4 P11802 1/20 0.35
▸ CDK6 Q00534 1/20 0.35

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
SCHEMBL12680439 0.87 HPGD (0.55) HTR1AHTR2CHPGDHTTHTR1D
SCHEMBL12680440 0.84 ALDH1A1 (0.46) HTR1AHTR2CCCNT1CDK9HASPIN
SCHEMBL12680441 0.74 ESR2 (0.44) HTR2CCCNT1CDK9HASPINESR1
SCHEMBL12680425 0.71 CYP2A6 (0.50) HPGDCCNT1CDK9HASPINRRM1
SCHEMBL16881531 0.70 HPGD (0.60) HTR1AHTR2CHPGDHTTHTR1D
SCHEMBL16881530 0.70 HPGD (0.60) HTR1AHTR2CHPGDHTTHTR1D
SCHEMBL3688400 0.70 HPGD (0.60) HTR1AHTR2CHPGDHTTCCNT1
SCHEMBL3688403 0.70 HPGD (0.60) HTR1AHTR2CHPGDHTTCCNT1
SCHEMBL12680436 0.66 GUSB (0.64) CA12CA1CA2ESR1CA9
SCHEMBL3811869 0.66 ALOX5 (0.70) ESR1ESR2ALOX5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150266892-A1 AMPK Modulators MERCURY THERAPEUTICS INC (US) 2015-09-24 — — US disclosed
US-20150266892-A1 AMPK Modulators MERCURY THERAPEUTICS INC (US) 2015-09-24 — — US disclosed
US-8980895-B2 AMPK modulators MERCURY THERAPEUTICS, INC. (US) 2015-03-17 — — US disclosed
US-8980895-B2 AMPK modulators MERCURY THERAPEUTICS, INC. (US) 2015-03-17 — — US disclosed
US-20120302576-A1 AMPK MODULATORS MERCURY THERAPEUTICS, INC. 2012-11-29 — — US disclosed
US-20120302576-A1 AMPK MODULATORS MERCURY THERAPEUTICS, INC. 2012-11-29 — — US disclosed
US-8273744-B2 AMPK modulators MERCURY THERAPEUTICS, INC. (US) 2012-09-25 — — US disclosed
US-8273744-B2 AMPK modulators MERCURY THERAPEUTICS, INC. (US) 2012-09-25 — — US disclosed
US-20100009992-A1 AMPK MODULATORS MERCURY THERAPEUTICS, INC. 2010-01-14 — — US disclosed
US-20100009992-A1 AMPK MODULATORS MERCURY THERAPEUTICS, INC. 2010-01-14 — — US disclosed
WO-2009100130-A1 AMPK MODULATORS MERCURY THERAPEUTICS, INC. (US) 2009-08-13 — — 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 (3 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-20150266892-A1 AMPK Modulators PRKAG1, PRKAG2, PRKAG3 HTR1A 4399/4885HTR2C 4631/4885HPGD 901/4885
US-20120302576-A1 AMPK MODULATORS PRKAG1, PRKAG2, PRKAG3 HTR1A 4399/4885HTR2C 4631/4885HPGD 901/4885
US-20100009992-A1 AMPK MODULATORS PRKAG1, PRKAG2, PRKAG3 HTR1A 4399/4885HTR2C 4631/4885HPGD 901/4885

“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.

Send feedback