SCHEMBL641987

SCHEMBL641987

CCCN1CCN(C2CCN(C(=O)C(c3ccccc3)n3c(=O)n(S(=O)(=O)c4ccccc4OC)c4ccc(C#N)cc43)C2)CC1

nearest known ligand 0.35

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PAX8 Q06710 1/20 0.35
CCR5 P51681 4/20 0.34
AKR1C3 P42330 2/20 0.34
CCL5 P13501 1/20 0.34
MGLL Q99685 4/20 0.33
HTR1A P08908 1/20 0.33
HTR1D P28221 1/20 0.33
HTR2B P41595 1/20 0.33
HSD11B1 P28845 1/20 0.33
PKM P14618 1/20 0.33
CHRM1 P11229 1/20 0.32
KDM4E B2RXH2 1/20 0.32
POLB P06746 1/20 0.32
TDP1 Q9NUW8 1/20 0.32

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
SCHEMBL640693 1.00 PAX8 (0.35) PAX8CCR5AKR1C3CCL5MGLL
SCHEMBL640270 0.94 CHRM2 (0.35) CCR5AKR1C3CCL5MGLLTDP1
SCHEMBL640269 0.94 CHRM2 (0.35) CCR5AKR1C3CCL5MGLLTDP1
SCHEMBL10008024 0.91 CCR5 (0.35) CCR5CCL5MGLLHSD11B1CHRM1
SCHEMBL641389 0.91 CCR5 (0.35) CCR5CCL5MGLLHSD11B1CHRM1
SCHEMBL641097 0.90 ALDH1A1 (0.40) CCR5CCL5MGLLKDM4E
SCHEMBL641118 0.90 ALDH1A1 (0.40) CCR5CCL5MGLLKDM4E
SCHEMBL641096 0.90 ALDH1A1 (0.40) CCR5CCL5MGLLKDM4E
SCHEMBL640046 0.90 CCR5 (0.36) CCR5CCL5MGLLHSD11B1CHRM1
SCHEMBL640047 0.90 CCR5 (0.36) CCR5CCL5MGLLHSD11B1CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8791148-B2 Substituted benzimidazolone derivatives, medicaments comprising them and their use AbbVie Deutschland GmbH & Co. KG (DE) 2014-07-29 US disclosed
US-20120172335-A1 SUBSTITUTED BENZIMIDAZOLONE DERIVATIVES, MEDICAMENTS COMPRISING THEM AND THEIR USE ABBVIE DEUTSCHLAND GMBH & CO KG (DE) 2012-07-05 US disclosed
US-8119676-B2 Substituted benzimidazolone derivatives, medicaments comprising them and their use Abbott GmbH & Co. HG (DE) 2012-02-21 US disclosed
US-20100152168-A1 SUBSTITUTED BENZIMIDAZOLONE DERIVATIVES, MEDICAMENTS COMPRISING THEM AND THEIR USE ABBOTT GMBH & CO. KG (DE) 2010-06-17 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-20100152168-A1 SUBSTITUTED BENZIMIDAZOLONE DERIVATIVES, MEDICAMENTS COMPRISING THEM AND THEIR USE AVPR2, AVPR1B, AVPR1A PAX8 4163/4885CCR5 3327/4885AKR1C3 358/4885
US-20120172335-A1 SUBSTITUTED BENZIMIDAZOLONE DERIVATIVES, MEDICAMENTS COMPRISING THEM AND THEIR USE AVPR2, AVPR1B, AVPR1A PAX8 4163/4885CCR5 3327/4885AKR1C3 358/4885

“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.