SCHEMBL1191417

SCHEMBL1191417

COC(=O)c1cc(C(=O)CN(CCCCCCCCCN2CCC(NC(=O)Nc3ccccc3-c3ccccc3)CC2)Cc2ccccc2)ccc1OCc1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 3/20 0.46
▸ HSD17B10 Q99714 1/20 0.46
▸ ALDH1A1 P00352 1/20 0.45
▸ HPGD P15428 1/20 0.45
▸ SLC2A1 P11166 2/20 0.40
▸ CHRM3 P20309 11/20 0.40
▸ GAA P10253 1/20 0.40
▸ TSHR P16473 1/20 0.40
▸ HTR1A P08908 1/20 0.39
▸ HTR7 P34969 1/20 0.39
▸ ADRB2 P07550 1/20 0.39
▸ SIGMAR1 Q99720 1/20 0.39

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
SCHEMBL11750936 0.79 SMN1; SMN2 (0.47) ALDH1A1HPGD
SCHEMBL1189271 0.79 CHRM3 (0.47) CHRM3GAAHTR1AHTR7ADRB2
SCHEMBL9763320 0.72 KDM4E (0.40) KDM4EALDH1A1GAA
SCHEMBL11758831 0.71 BRD4 (0.44) HPGD
SCHEMBL1191356 0.69 CHRM3 (0.59) ALDH1A1CHRM3GAATSHRADRB2
SCHEMBL6461005 0.69 CHRM3 (0.49) CHRM3GAAHTR1AHTR7ADRB2
Hydrochloric Acid SCHEMBL11672815 0.68 BRD4 (0.52) KDM4EHPGD
SCHEMBL11669905 0.68 EGFR (0.43) HPGD
SCHEMBL11670268 0.68 BRD4 (0.54) KDM4EHPGD
SCHEMBL11670298 0.67 EGFR (0.42) HPGD

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 48 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3012254-B1 BIPHENYL DERIVATIVE AND ITS USE FOR TREATING PULMONARY DISORDERS THERAVANCE RESPIRATORY CO LLC (US) 2017-05-17 — — EP disclosed
EP-3012254-A1 BIPHENYL DERIVATIVE AND ITS USE FOR TREATING PULMONARY DISORDERS Theravance Respiratory Company, LLC (US) 2016-04-27 — — EP disclosed
EP-2246345-B1 BIPHENYL DERIVATIVES HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE RESPIRATORY CO LLC (US) 2016-02-10 — — EP disclosed
US-8969571-B2 Biphenyl derivatives THERAVANCE RESPIRATORY COMPANY, LLC (US) 2015-03-03 — — US disclosed
US-20140235864-A1 BIPHENYL DERIVATIVES THERAVANCE, INC. (US) 2014-08-21 — — US disclosed
US-8618131-B2 Biphenyl derivatives THERAVANCE, INC. (US) 2013-12-31 — — US disclosed
US-20130150404-A1 BIPHENYL DERIVATIVES THERAVANCE, INC. (US) 2013-06-13 — — US disclosed
US-8247564-B2 Compounds having BETA2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2012-08-21 — — US disclosed
US-8242135-B2 Biphenyl derivatives THERAVANCE, INC. (US) 2012-08-14 — — US disclosed
US-20110312994-A1 BIPHENYL DERIVATIVES THERAVANCE, INC. (US) 2011-12-22 — — US disclosed
EP-1594860-A2 LIBRARY OF BIPHENYL DERIVATIVES USEFUL FOR IDENTIFYING COMPOUNDS HAVING BOTH BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY Theravance Inc (US) 2005-11-16 — — EP disclosed
EP-1592685-A1 BIPHENYL DERIVATIVES HAVING &bgr; sb 2 /sb ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY Theravance Inc (US) 2005-11-09 — — EP disclosed
WO-2005051946-A2 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE, INC. (US) 2005-06-09 — — WO disclosed
US-20050113417-A1 Compounds having beta2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE BIOPHARMA R&D IP, LLC 2005-05-26 — — US disclosed
US-20040209915-A1 substituted with an N- (p-hydroxy-alpha-hydroxybenzylaminoalkylpiperidinyloxy- (or -amino-)carbonylamino group; useful for identifying compounds having both beta 2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE RESPIRATORY COMPANY, LLC 2004-10-21 — — US disclosed
US-20040209860-A1 compounds having a (biphenyl-2-yl)oxycarbonylamino- or (biphenyl-2-yl)aminocarbonylamino-substituted (2-7C)azacycloalkyl or (5-10C)azabicycloalkyl group; and a 2-(4-hydroxyphenyl)-2-hydroxyethylamino group; treating asthma or chronic obstructive pulmonary disease; providing bronchodilation THERAVANCE RESPIRATORY COMPANY, LLC 2004-10-21 — — US disclosed
WO-2004074812-A2 LIBRARY OF BIPHENYL DERIVATIVES USEFUL FOR IDENTIFYING COMPOUNDS HAVING BOTH BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE INC (US) 2004-09-02 — — WO disclosed
WO-2004074276-A1 BIPHENYL DERIVATIVES HAVING β2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE INC. (US) 2004-09-02 — — WO disclosed
WO-2004074246-A2 BIPHENYL DERIVATIVES HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE INC. (US) 2004-09-02 — — WO disclosed
US-20040167167-A1 Chronic obstructive pulmonary dusease; asthma THERAVANCE BIOPHARMA R&D IP, LLC 2004-08-26 — — 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 (7 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-20140235864-A1 BIPHENYL DERIVATIVES ADRB1, ADRB2, ADRB3 KDM4E 1685/4885HSD17B10 1142/4885ALDH1A1 388/4885
US-20040209915-A1 substituted with an N- (p-hydroxy-alpha-hydroxybenzylaminoalkylpiperidinyloxy- (or -amino-)carbonylamino group; useful for identifying compounds having both beta 2 adrenergic receptor agonist and muscarinic receptor antagonist activity ADRB1, ADRB2, ADRA2B KDM4E 3093/4885HSD17B10 1083/4885ALDH1A1 354/4885
US-20130150404-A1 BIPHENYL DERIVATIVES ADRB1, ADRB2, ADRB3 KDM4E 1704/4885HSD17B10 1143/4885ALDH1A1 391/4885
US-20040167167-A1 Chronic obstructive pulmonary dusease; asthma ADRB1, ADRB2, ADRA2B KDM4E 407/4885HSD17B10 1578/4885ALDH1A1 805/4885
US-20050113417-A1 Compounds having beta2 adrenergic receptor agonist and muscarinic receptor antagonist activity ADRA2B, ADRB2, ADRB1 KDM4E 3779/4885HSD17B10 2520/4885ALDH1A1 1151/4885
US-20110312994-A1 BIPHENYL DERIVATIVES ADRB1, ADRB2, ADRB3 KDM4E 1685/4885HSD17B10 1142/4885ALDH1A1 388/4885
US-20040209860-A1 compounds having a (biphenyl-2-yl)oxycarbonylamino- or (biphenyl-2-yl)aminocarbonylamino-substituted (2-7C)azacycloalkyl or (5-10C)azabicycloalkyl group; and a 2-(4-hydroxyphenyl)-2-hydroxyethylamino group; treating asthma or chronic obstructive pulmonary disease; providing bronchodilation ADRA2C, ADRB2, AHR KDM4E 237/4885HSD17B10 609/4885ALDH1A1 636/4885

“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.

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