SCHEMBL977783

SCHEMBL977783

O=C(c1nc2ccccc2cc1C1CC1)N(c1ccccn1)c1nnc[nH]1

nearest known ligand 0.36

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
S1PR3 Q99500 1/20 0.33
ALDH1A1 P00352 2/20 0.33
TP53 P04637 1/20 0.32
HTT P42858 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
HDAC3 O15379 1/20 0.32
HDAC4 P56524 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC7 Q8WUI4 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC10 Q969S8 1/20 0.32
HDAC11 Q96DB2 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
HDAC9 Q9UKV0 1/20 0.32
HDAC5 Q9UQL6 1/20 0.32
PTGIR P43119 1/20 0.31
HCRTR2 O43614 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
SCHEMBL979099 0.84 NPSR1 (0.35) S1PR3ALDH1A1TP53HTTNPSR1
SCHEMBL985186 0.81 NPSR1 (0.38) S1PR3ALDH1A1TP53HTTNPSR1
SCHEMBL15410049 0.77 ALDH1A1 (0.36) S1PR3ALDH1A1TP53HTTNPSR1
SCHEMBL978875 0.74 HCAR2 (0.35) PTGIR
SCHEMBL986589 0.73 TSHR (0.47) ALDH1A1TP53HTTNPSR1
SCHEMBL15153028 0.69 HCAR2 (0.32)
SCHEMBL15410114 0.67 OPRM1 (0.35) ALDH1A1TP53HTTNPSR1PTGIR
SCHEMBL15153083 0.65
SCHEMBL986289 0.64 HDAC6 (0.43) ALDH1A1TP53HTTNPSR1HDAC6
SCHEMBL15408908 0.63 HTT (0.33) ALDH1A1TP53HTTNPSR1HDAC1

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-20170196844-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. 2017-07-13 US disclosed
US-9586932-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2017-03-07 US disclosed
US-20160130251-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. 2016-05-12 US disclosed
US-9067933-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2015-06-30 US disclosed
US-20140018370-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. 2014-01-16 US disclosed
US-8598360-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2013-12-03 US disclosed
US-8552196-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2013-10-08 US disclosed
US-8378108-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2013-02-19 US disclosed
US-20130035339-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC (US) 2013-02-07 US disclosed
US-20130012521-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. (US) 2013-01-10 US disclosed
US-20110009410-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. (US) 2011-01-13 US 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 (6 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-20140018370-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, CASP6 S1PR3 1033/4885ALDH1A1 4244/4885TP53 646/4885
US-20170196844-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, CASP6 S1PR3 1033/4885ALDH1A1 4244/4885TP53 646/4885
US-20110009410-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, AIFM1 S1PR3 1010/4885ALDH1A1 4337/4885TP53 753/4885
US-20160130251-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, CASP6 S1PR3 1033/4885ALDH1A1 4244/4885TP53 646/4885
US-20130035339-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, MAP3K6 S1PR3 1003/4885ALDH1A1 4158/4885TP53 683/4885
US-20130012521-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, CASP6 S1PR3 1033/4885ALDH1A1 4244/4885TP53 646/4885

“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.