SCHEMBL12672005

SCHEMBL12672005

N=C(Cc1ccncc1)c1cccc(F)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 5/20 0.46
CYP17A1 P05093 1/20 0.46
CYP11B1 P15538 1/20 0.46
CYP11B2 P19099 1/20 0.46
CYP2C9 P11712 5/20 0.43
CYP2D6 P10635 4/20 0.43
CYP1A2 P05177 3/20 0.43
CYP2C19 P33261 3/20 0.43
KMT2A Q03164 1/20 0.42
CES2 O00748 1/20 0.42
CES1 P23141 1/20 0.42
USP2 O75604 2/20 0.40
PARP1 P09874 1/20 0.40
ALDH1A1 P00352 2/20 0.39
HPGD P15428 1/20 0.39
NAMPT P43490 1/20 0.39
TSHR P16473 1/20 0.38
HIF1A Q16665 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC6 Q9UBN7 1/20 0.38

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
SCHEMBL1156959 0.81 CES2 (0.50) CYP3A4CYP17A1CYP11B1CYP11B2CYP2C9
SCHEMBL12637591 0.81 KDM4E (0.46) KMT2AUSP2PARP1ALDH1A1NAMPT
SCHEMBL13713105 0.76 L3MBTL1 (0.50) KMT2AUSP2ALDH1A1TSHRROCK1
SCHEMBL1156952 0.74 DRD2 (0.47) CYP3A4CYP17A1CYP11B1CYP11B2CYP2C9
SCHEMBL27781473 0.71 AURKA (0.66) CYP3A4KMT2AALDH1A1HPGDNAMPT
SCHEMBL3068393 0.69 CES2 (0.74) CYP3A4CYP2C9CYP2D6CYP1A2CYP2C19
SCHEMBL17526273 0.69 CES2 (0.56) CYP2C9CYP2D6CYP1A2CYP2C19KMT2A
SCHEMBL27736020 0.68 TAAR1 (0.57) CYP3A4CYP17A1CYP11B1CYP11B2ALDH1A1
SCHEMBL1501342 0.68 CYP11B1 (0.69) CYP3A4CYP17A1CYP11B1CYP11B2
SCHEMBL11172229 0.68 CES2 (0.50) KMT2ACES2CES1PARP1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2242753-B1 OXAZOLIDINE AND THIAZOLIDINE SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ALLERGAN INC (US) 2015-04-08 EP disclosed
US-8809379-B2 Selective subtype alpha 2 adrenergic agents and methods for use thereof ALLERGAN, INC. (US) 2014-08-19 US disclosed
US-20140206701-A1 SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ALLERGAN, INC. (US) 2014-07-24 US disclosed
US-8735399-B2 Selective subtype alpha 2 adrenergic agents and methods for use thereof ALLERGAN, INC. (US) 2014-05-27 US disclosed
US-8362022-B2 Selective subtype alpha 2 adrenergic agents and methods for use thereof ALLERGAN, INC. (US) 2013-01-29 US disclosed
US-20110105526-A1 SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ALLERGAN, INC. 2011-05-05 US disclosed
US-20110034517-A1 SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ALLERGAN, INC. (US) 2011-02-10 US disclosed
US-20090197898-A1 SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ALLERGAN, INC. 2009-08-06 US disclosed
WO-2009091759-A1 SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ALLERGAN, INC. (US) 2009-07-23 WO disclosed
WO-2009091760-A1 OXAZOLIDINE AND THIAZOLIDINE SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ALLERGAN, INC. (US) 2009-07-23 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 (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-20140206701-A1 SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ADRB2, ADRA2C, ADRA2A CYP3A4 726/4885CYP17A1 740/4885CYP11B1 192/4885
US-20110034517-A1 SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ADRB2, ADRA2C, ADRA2A CYP3A4 760/4885CYP17A1 786/4885CYP11B1 205/4885
US-20110105526-A1 SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ADRB2, ADRA2C, ADRA2A CYP3A4 1018/4885CYP17A1 1598/4885CYP11B1 280/4885
US-20090197898-A1 SELECTIVE SUBTYPE ALPHA 2 ADRENERGIC AGENTS AND METHODS FOR USE THEREOF ADRB2, ADRA2C, ADRA2A CYP3A4 760/4885CYP17A1 786/4885CYP11B1 205/4885

“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.