SCHEMBL2749102

SCHEMBL2749102

COC(=O)C=C1C2CC3CC(C2)CC1C3

nearest known ligand 0.59

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.59
ESR1 P03372 2/20 0.40
HCAR2 Q8TDS4 2/20 0.36
KEAP1 Q14145 1/20 0.36
NFE2L2 Q16236 1/20 0.36
KDM4E B2RXH2 2/20 0.33
NPC1 O15118 1/20 0.33
CHRNB2 P17787 2/20 0.32
CHRNA4 P43681 2/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
GLA P06280 1/20 0.31
ALDH1A1 P00352 1/20 0.30
HPGD P15428 1/20 0.30
HSD17B10 Q99714 1/20 0.30
SLC6A3 Q01959 1/20 0.30
EPHX2 P34913 1/20 0.30

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
SCHEMBL9639194 0.79 TSHR (0.53) TSHRESR1HCAR2KDM4ECHRNB2
SCHEMBL8096982 0.79 TSHR (0.37) TSHRESR1GLAEPHX2
SCHEMBL2090342 0.79 TSHR (0.37) TSHRESR1
SCHEMBL8098634 0.79 TSHR (0.38) TSHRESR1SLC6A3
SCHEMBL8799889 0.78 TSHR (0.36) TSHRESR1GLAEPHX2
SCHEMBL6596963 0.74 TSHR (1.00) TSHRESR1KDM4ENPC1
SCHEMBL8096733 0.71 LMNA (0.42) NPC1MEN1KMT2AALDH1A1SLC6A3
SCHEMBL31332791 0.71 SLC6A3 (0.42) TSHRESR1HCAR2KEAP1NFE2L2
Adamantane SCHEMBL28199672 0.70 HCAR2 (0.42) TSHRESR1HCAR2KEAP1NFE2L2
SCHEMBL493886 0.69 TSHR (0.42) TSHRKDM4ECHRNB2CHRNA4MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8178679-B2 Derivatives of 4-(2-amino-1-hydroxyethyl)phenol as agonists of the β2 adrenergic receptors ALMIRALL, S.A. (ES) 2012-05-15 US disclosed
US-20100324000-A1 DERIVATIVES OF 4-(2-AMINO-1-HYDROXYETHYL)PHENOL AS AGONISTS OF THE BETA2 ADRENERGIC RECEPTORS ALMIRALL, S.A. (ES) 2010-12-23 US disclosed
EP-2212276-A1 DERIVATIVES OF 4-(2-AMINO-1-HYDROXYETHYL)PHENOL AS AGONISTS OF THE BETA2 ADRENERGIC RECEPTOR Almirall, S.A. (ES) 2010-08-04 EP disclosed
WO-2009068177-A1 DERIVATIVES OF 4-(2-AMINO-1 -HYDROXYETHYL)PHENOL AS AGONISTS OF THE β2 ADRENERGIC RECEPTOR ALMIRALL, S.A. (ES) 2009-06-04 WO disclosed
EP-0661271-B1 AZEPINE DERIVATIVES, PRODUCTION THEREOF, AND USE THEREOF AS SIGMA-RECEPTOR LIGANDS ASAHI CHEMICAL IND (JP) 2000-04-26 EP disclosed
US-5658923-A USED IN TREATING DISEASES RELATED TO SIGMA-RECEPTOR, SUCH AS SCHIZOPHRENIA ASAHI KASEI KOGYO KABUSHIKI KAISHA (JP) 1997-08-19 US disclosed
US-5650406-A ANTISCHIZOPHRENIC AGENT ASAHI KASEI KOGYO KABUSHIKI KAISHA (JP) 1997-07-22 US disclosed
EP-0757040-A1 ADAMANTANE DERIVATIVE, PROCESS FOR PRODUCING THE SAME, AND USE THEREOF Asahi Kasei Kogyo Kabushiki Kaisha (JP) 1997-02-05 EP disclosed
EP-0661271-A1 AZEPINE DERIVATIVE, PRODUCTION THEREOF, AND USE THEREOF Asahi Kasei Kogyo Kabushiki Kaisha (JP) 1995-07-05 EP 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 (1 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-20100324000-A1 DERIVATIVES OF 4-(2-AMINO-1-HYDROXYETHYL)PHENOL AS AGONISTS OF THE BETA2 ADRENERGIC RECEPTORS ADRB2, ADRB1, ADRA2C TSHR 314/4885ESR1 355/4885HCAR2 37/4885

“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.