SCHEMBL3561533

SCHEMBL3561533

CC(C)NC(=O)C(CCc1ccccc1)n1c(-c2cccc(C#N)c2)nc2ccccc21

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CFTR P13569 1/20 0.44
NR1H4 Q96RI1 2/20 0.42
MMP12 P39900 1/20 0.41
MMP13 P45452 1/20 0.41
HDAC1 Q13547 5/20 0.41
HDAC8 Q9BY41 5/20 0.41
HDAC6 Q9UBN7 5/20 0.41
F11 P03951 1/20 0.40
USP2 O75604 3/20 0.40
LMNA P02545 2/20 0.40
POLB P06746 1/20 0.40
TSHR P16473 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
PDE10A Q9Y233 1/20 0.39
CYP1A2 P05177 2/20 0.38
CYP3A4 P08684 2/20 0.38
CYP2D6 P10635 2/20 0.38
CLK4 Q9HAZ1 2/20 0.38
TP53 P04637 2/20 0.38
MAPT P10636 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
SCHEMBL29881610 0.89 NR1H4 (0.42) CFTRNR1H4HDAC1HDAC8HDAC6
SCHEMBL3572124 0.89 NR1H4 (0.42) CFTRNR1H4HDAC1HDAC8HDAC6
SCHEMBL3569316 0.87 AVPR1B (0.46) NR1H4HDAC1HDAC8HDAC6LMNA
SCHEMBL3570725 0.86 NR1H4 (0.58) CFTRNR1H4LMNATP53
SCHEMBL3570421 0.82 NR1H4 (0.45) NR1H4LMNATSHRTP53MAPT
SCHEMBL29881606 0.80 CFTR (0.46) CFTRNR1H4HDAC1HDAC8HDAC6
SCHEMBL3572126 0.78 MRGPRX1 (0.42) CFTRNR1H4HDAC1HDAC8HDAC6
SCHEMBL3566952 0.77 ALDH1A1 (0.49) NR1H4LMNAPOLBTSHRSMN1; SMN2
SCHEMBL29880962 0.75 KMT2A (0.41) LMNASMN1; SMN2TP53MEN1ALDH1A1
SCHEMBL3565825 0.75 KMT2A (0.41) LMNASMN1; SMN2TP53MEN1ALDH1A1

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-7645785-B2 Benzimidazole derivatives HOFFMANN-LA ROCHE INC. (US) 2010-01-12 US claimed
US-20080021027-A1 Novel benzimidazole derivatives F. HOFFMANN-LA ROCHE AG (CH) 2008-01-24 US claimed
CN-110404073-B Methods and pharmaceutical compositions for treating hepatitis B virus infection 国家医疗保健研究所 2022-08-16 CN disclosed
US-10071108-B2 Methods and pharmaceutical compositions for the treatment of hepatitis b virus infection INSERM (INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE) (FR) 2018-09-11 US disclosed
US-20180169115-A1 METHODS AND PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF HEPATITIS B VIRUS INFECTION CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS) (FR) 2018-06-21 US disclosed
US-20160220586-A1 METHODS AND PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF HEPATITIS B VIRUS INFECTION CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS) (FR) 2016-08-04 US disclosed
US-7645785-B2 Benzimidazole derivatives HOFFMANN-LA ROCHE INC. (US) 2010-01-12 US disclosed
US-20080021027-A1 Novel benzimidazole derivatives F. HOFFMANN-LA ROCHE AG (CH) 2008-01-24 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 (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-20180169115-A1 METHODS AND PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF HEPATITIS B VIRUS INFECTION NR1H4, FXR2, FXR1 CFTR 128/4885NR1H4 1/4885MMP12 4007/4885
US-20160220586-A1 METHODS AND PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF HEPATITIS B VIRUS INFECTION NR1H4, NR1H3, FXR2 CFTR 119/4885NR1H4 1/4885MMP12 3997/4885
US-20080021027-A1 Novel benzimidazole derivatives NR1H4, GPR119, GLP1R CFTR 23/4885NR1H4 1/4885MMP12 4442/4885
US-10071108-B2 Methods and pharmaceutical compositions for the treatment of hepatitis b virus infection NR1H4, FXR2, FXR1 CFTR 128/4885NR1H4 1/4885MMP12 4007/4885

“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.