SCHEMBL3459734

SCHEMBL3459734

O=Cc1c[nH]c2ccc(-c3ccc(Br)cc3)cc12

nearest known ligand 0.61

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 3/20 0.61
PIM3 Q86V86 4/20 0.55
PIM1 P11309 2/20 0.54
ALDH1A1 P00352 4/20 0.53
CYP1A2 P05177 1/20 0.53
CYP2C19 P33261 1/20 0.53
IMPDH2 P12268 1/20 0.50
CCNT1 O60563 1/20 0.46
CDK9 P50750 1/20 0.46
HASPIN Q8TF76 1/20 0.46
MAPT P10636 4/20 0.43
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
GAA P10253 1/20 0.43
ATM Q13315 1/20 0.43
HTT P42858 1/20 0.43
KDM4E B2RXH2 1/20 0.42

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
SCHEMBL671217 0.86 CYP2A6 (0.74) CYP2A6PIM3PIM1ALDH1A1CYP1A2
SCHEMBL2531595 0.85 CYP2A6 (0.61) CYP2A6PIM3PIM1ALDH1A1CYP1A2
SCHEMBL2535403 0.84 PIM1 (0.53) CYP2A6PIM3PIM1ALDH1A1CYP1A2
SCHEMBL15330695 0.84 ALDH1A1 (0.53) CYP2A6PIM3PIM1ALDH1A1CYP1A2
SCHEMBL15330072 0.84 ALDH1A1 (0.56) CYP2A6PIM3PIM1ALDH1A1CYP1A2
SCHEMBL29954562 0.83 CCNT1 (0.58) CYP2A6PIM3PIM1ALDH1A1CYP1A2
SCHEMBL12680496 0.82 CCNT1 (0.48) CYP2A6PIM3PIM1ALDH1A1CYP1A2
SCHEMBL15330831 0.80 ALDH1A1 (0.52) CYP2A6PIM3PIM1ALDH1A1CYP1A2
SCHEMBL2555126 0.80 ERN1 (0.55) CYP2A6ALDH1A1CYP1A2CYP2C19IMPDH2
SCHEMBL29955102 0.80 ALDH1A1 (0.52) CYP2A6PIM3PIM1ALDH1A1CYP1A2

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 18 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-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-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-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-8273744-B2 AMPK modulators MERCURY THERAPEUTICS, INC. (US) 2012-09-25 US disclosed
EP-2240016-A1 AMPK MODULATORS Mercury Therapeutics, Inc. (US) 2010-10-20 EP 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
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
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 CYP2A6 1069/4885PIM3 2365/4885PIM1 2200/4885
US-20120302576-A1 AMPK MODULATORS PRKAG1, PRKAG2, PRKAG3 CYP2A6 1069/4885PIM3 2365/4885PIM1 2200/4885
US-20100009992-A1 AMPK MODULATORS PRKAG1, PRKAG2, PRKAG3 CYP2A6 1069/4885PIM3 2365/4885PIM1 2200/4885

“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.