SCHEMBL1908631

SCHEMBL1908631

CCCCOc1ccc(CC(C)(C)C)cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 3/20 0.50
CYP2D6 P10635 2/20 0.49
KDM4E B2RXH2 1/20 0.49
CYP1A2 P05177 1/20 0.49
PDE4A P27815 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
HIF1A Q16665 1/20 0.49
HDAC10 Q969S8 1/20 0.49
HDAC6 Q9UBN7 1/20 0.49
TSHR P16473 1/20 0.49
NR5A1 Q13285 1/20 0.48
KDM4A O75164 1/20 0.47
USP2 O75604 1/20 0.47
POLB P06746 1/20 0.47
ALOX15 P16050 1/20 0.47
KDM4C Q9H3R0 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
ALDH1A1 P00352 1/20 0.47
LMNA P02545 1/20 0.47
CYP3A4 P08684 1/20 0.47

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
SCHEMBL13652493 0.92 LMNA (0.55) LTA4HKDM4ECYP1A2SMN1; SMN2L3MBTL1
SCHEMBL20169587 0.89 LMNA (0.53) SMN1; SMN2NR5A1ALDH1A1LMNAESR1
SCHEMBL613971 0.85 SLC6A2 (0.50) LTA4HCYP2D6KDM4ECYP1A2PDE4A
SCHEMBL10800469 0.85 KCNA3 (0.54) LTA4HL3MBTL1
SCHEMBL17703302 0.85 ITGB3 (0.45) LTA4HSMN1; SMN2ESR1
SCHEMBL9972846 0.84 ESR1 (0.47) SMN1; SMN2ALDH1A1LMNACYP3A4ESR1
SCHEMBL12561575 0.83 NQO1 (0.61) LTA4HKDM4ESMN1; SMN2TSHRPOLB
SCHEMBL678570 0.83 HRH3 (0.56) LTA4HCYP2D6KDM4ECYP1A2
SCHEMBL12775672 0.82 CYP3A4 (0.59) SMN1; SMN2USP2ALDH1A1LMNACYP3A4
SCHEMBL17703303 0.82 HTR1B (0.58) KDM4EL3MBTL1ALDH1A1ESR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120041041-A1 5-HYDROXY-BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECEPTOR AGONIST ACTIVITY NOVARTIS AG 2012-02-16 US disclosed
US-20120041041-A1 5-HYDROXY-BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECEPTOR AGONIST ACTIVITY NOVARTIS AG 2012-02-16 US disclosed
US-8076489-B2 3H-benzothiazol-2-one derivatives, for example, (R)-7-[2-(1,1-dimethyl-2-phenyl-ethylamino)-1-hydroxy-ethyl]-5-hydroxy-3H-benzothiazol-2-one; useful for treating conditions that are prevented or alleviated by activation of the beta 2-adrenoreceptor NOVARTIS AG (CH) 2011-12-13 US disclosed
US-8076489-B2 3H-benzothiazol-2-one derivatives, for example, (R)-7-[2-(1,1-dimethyl-2-phenyl-ethylamino)-1-hydroxy-ethyl]-5-hydroxy-3H-benzothiazol-2-one; useful for treating conditions that are prevented or alleviated by activation of the beta 2-adrenoreceptor NOVARTIS AG (CH) 2011-12-13 US disclosed
EP-1819686-B1 5-HYDROXY-BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECPTOR AGONIST ACTIVITY NOVARTIS AG (CH) 2011-08-17 EP disclosed
EP-2305659-A1 5-hydroxy-benzothiazole derivatives having beta-2-adrenoreceptor agonist activity Novartis AG (CH) 2011-04-06 EP disclosed
US-20080096940-A1 5-Hydroxy-Benzothiazole Derivatives Having Beta-2-Adrenoreceptor Agonist Activity NOVARTIS AG (CH) 2008-04-24 US disclosed
US-20080096940-A1 5-Hydroxy-Benzothiazole Derivatives Having Beta-2-Adrenoreceptor Agonist Activity NOVARTIS AG (CH) 2008-04-24 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 (2 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-20120041041-A1 5-HYDROXY-BENZOTHIAZOLE DERIVATIVES HAVING BETA-2-ADRENORECEPTOR AGONIST ACTIVITY ADRB2, ADRB1, ADRA2C LTA4H 466/4885CYP2D6 1214/4885KDM4E 3394/4885
US-20080096940-A1 5-Hydroxy-Benzothiazole Derivatives Having Beta-2-Adrenoreceptor Agonist Activity ADRB2, ADRB1, ADRA2C LTA4H 466/4885CYP2D6 1214/4885KDM4E 3394/4885

“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.