SCHEMBL7591159

SCHEMBL7591159

CCCNS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PKM P14618 2/20 1.00
ALDH1A1 P00352 5/20 0.68
SMN1; SMN2 Q16637 2/20 0.68
MAPT P10636 5/20 0.66
LMNA P02545 2/20 0.59
MEN1 O00255 3/20 0.47
KMT2A Q03164 3/20 0.47
PPARG P37231 1/20 0.47
NR2E3 Q9Y5X4 1/20 0.47
NCOR2 Q9Y618 1/20 0.47
NPSR1 Q6W5P4 2/20 0.47
CYP1A2 P05177 2/20 0.46
CYP3A4 P08684 2/20 0.46
CYP2C9 P11712 2/20 0.46
CYP2C19 P33261 2/20 0.46
HTT P42858 1/20 0.44
RECQL P46063 1/20 0.44
HPGD P15428 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
POLB P06746 1/20 0.43

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
SCHEMBL7587749 0.89 PKM (0.80) PKMALDH1A1SMN1; SMN2MAPTLMNA
SCHEMBL7587845 0.84 ALDH1A1 (0.78) PKMALDH1A1SMN1; SMN2MAPTLMNA
SCHEMBL7591165 0.81 PKM (1.00) PKMALDH1A1SMN1; SMN2MAPTLMNA
SCHEMBL3011482 0.81 ALDH1A1 (0.80) PKMALDH1A1SMN1; SMN2MAPTLMNA
SCHEMBL7594465 0.81 ALDH1A1 (0.69) PKMALDH1A1SMN1; SMN2MAPTLMNA
SCHEMBL7587623 0.81 PKM (0.67) PKMALDH1A1SMN1; SMN2MAPTLMNA
SCHEMBL7589339 0.80 PKM (0.67) PKMALDH1A1SMN1; SMN2MAPTLMNA
SCHEMBL7589384 0.80 PKM (0.67) PKMALDH1A1SMN1; SMN2MAPTLMNA
SCHEMBL7587369 0.80 ALDH1A1 (0.67) PKMALDH1A1SMN1; SMN2MAPTLMNA
SCHEMBL7590282 0.80 ALDH1A1 (0.67) PKMALDH1A1SMN1; SMN2MAPTLMNA

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
US-9938259-B2 Therapeutic compositions and related methods of use AGIOS PHARMACEUTICALS, INC. (US) 2018-04-10 US disclosed
US-9938259-B2 Therapeutic compositions and related methods of use AGIOS PHARMACEUTICALS, INC. (US) 2018-04-10 US disclosed
US-20170283401-A1 THERAPEUTIC COMPOSITIONS AND RELATED METHODS OF USE AGIOS PHARMACEUTICALS, INC. 2017-10-05 US disclosed
US-20170283401-A1 THERAPEUTIC COMPOSITIONS AND RELATED METHODS OF USE AGIOS PHARMACEUTICALS, INC. 2017-10-05 US disclosed
US-9657004-B2 Pyruvate kinase M2 modulators, therapeutic compositions and related methods of use AGIOS PHARMACEUTICALS, INC (US) 2017-05-23 US disclosed
US-9657004-B2 Pyruvate kinase M2 modulators, therapeutic compositions and related methods of use AGIOS PHARMACEUTICALS, INC (US) 2017-05-23 US disclosed
US-20140323729-A1 PYRUVATE KINASE M2 MODULATORS, THERAPEUTIC COMPOSITIONS AND RELATED METHODS OF USE AGIOS PHARMACEUTICALS, INC (US) 2014-10-30 US disclosed
US-20140323729-A1 PYRUVATE KINASE M2 MODULATORS, THERAPEUTIC COMPOSITIONS AND RELATED METHODS OF USE AGIOS PHARMACEUTICALS, INC (US) 2014-10-30 US disclosed
US-8742119-B2 Pyruvate kinase M2 modulators, therapeutic compositions and related methods of use AGIOS PHARMACEUTICALS, INC. (US) 2014-06-03 US disclosed
US-8742119-B2 Pyruvate kinase M2 modulators, therapeutic compositions and related methods of use AGIOS PHARMACEUTICALS, INC. (US) 2014-06-03 US disclosed
US-20120122885-A1 PYRUVATE KINASE M2 MODULATORS, THERAPEUTIC COMPOSITIONS AND RELATED METHODS OF USE AGIOS PHARMACEUTICALS, INC. 2012-05-17 US disclosed
US-20120122885-A1 PYRUVATE KINASE M2 MODULATORS, THERAPEUTIC COMPOSITIONS AND RELATED METHODS OF USE AGIOS PHARMACEUTICALS, INC. 2012-05-17 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 (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-20140323729-A1 PYRUVATE KINASE M2 MODULATORS, THERAPEUTIC COMPOSITIONS AND RELATED METHODS OF USE PDK2, PDK1, PDK3 PKM 6/4885ALDH1A1 1387/4885SMN1; SMN2 4384/4885
US-20170283401-A1 THERAPEUTIC COMPOSITIONS AND RELATED METHODS OF USE PDK2, PDK1, PDK3 PKM 10/4885ALDH1A1 1240/4885SMN1; SMN2 3566/4885
US-20120122885-A1 PYRUVATE KINASE M2 MODULATORS, THERAPEUTIC COMPOSITIONS AND RELATED METHODS OF USE PDK2, PDK1, PDK3 PKM 6/4885ALDH1A1 1387/4885SMN1; SMN2 4384/4885

“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.