SCHEMBL16248198

SCHEMBL16248198

CC(C)c1ncc(C(C)CO)cc1O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S100A9 P06702 1/20 0.42
ABCB11 O95342 1/20 0.37
GABRA1 P14867 1/20 0.32
GABRB2 P47870 1/20 0.32
TRPA1 O75762 1/20 0.32
PTGS1 P23219 1/20 0.32
CACNA1C Q13936 1/20 0.32
HDAC4 P56524 2/20 0.30
HDAC2 Q92769 2/20 0.30
HDAC8 Q9BY41 2/20 0.30
ESR1 P03372 1/20 0.30
ESR2 Q92731 1/20 0.30
KDM4E B2RXH2 1/20 0.30
MDM4 O15151 1/20 0.30
ALDH1A1 P00352 1/20 0.30
CA1 P00915 1/20 0.30
CA2 P00918 1/20 0.30
TP53 P04637 1/20 0.30
CYP3A4 P08684 1/20 0.30
MAPT P10636 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
SCHEMBL16248205 0.83 GABRA1 (0.42) GABRA1GABRB2TRPA1PTGS1CACNA1C
SCHEMBL17703485 0.80 S100A9 (0.43) S100A9ABCB11TRPA1PTGS1CACNA1C
SCHEMBL20235196 0.77 S100A9 (0.41) S100A9ABCB11ALDH1A1HPGDALOX15
SCHEMBL31164556 0.74 ALOX15 (0.33) TRPA1ESR1KDM4EALDH1A1TP53
SCHEMBL25189167 0.74 ALOX15 (0.33) TRPA1ESR1KDM4EALDH1A1TP53
SCHEMBL4334828 0.72 GABRA1 (0.33) GABRA1GABRB2TRPA1PTGS1CACNA1C
SCHEMBL24249007 0.71 KDM4E (0.44) GABRA1GABRB2TRPA1PTGS1CACNA1C
SCHEMBL16248202 0.69 GABRA1 (0.39) GABRA1GABRB2TP53MAPTHPGD
SCHEMBL24595051 0.69 GABRA1 (0.39) GABRA1GABRB2
SCHEMBL16248201 0.69 GABRA1 (0.39) S100A9GABRA1GABRB2KDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180155330-A1 N-(HETEROARYL)-SULFONAMIDE DERIVATIVES USEFUL AS S100-INHIBITORS ACTIVE BIOTECH AB (SE) 2018-06-07 US disclosed
US-9873687-B2 N-(heteroaryl)-sulfonamide derivatives useful as S100-inhibitors ACTIVE BIOTECH AB (SE) 2018-01-23 US disclosed
US-9873687-B2 N-(heteroaryl)-sulfonamide derivatives useful as S100-inhibitors ACTIVE BIOTECH AB (SE) 2018-01-23 US disclosed
US-20160115158-A1 N-(HETEROARYL)-SULFONAMIDE DERIVATIVES USEFUL AS S100-INHIBITORS ACTIVE BIOTECH AB (SE) 2016-04-28 US disclosed
EP-2925743-B1 N-(HETEROARYL)-SULFONAMIDE DERIVATIVES USEFUL AS S100-INHIBITORS ACTIVE BIOTECH AB (SE) 2016-02-03 EP disclosed
WO-2014184234-A1 N-(HETEROARYL)-SULFONAMIDE DERIVATIVES USEFUL AS S100-INHIBITORS ACTIVE BIOTECH AB (SE) 2014-11-20 WO 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-20180155330-A1 N-(HETEROARYL)-SULFONAMIDE DERIVATIVES USEFUL AS S100-INHIBITORS S100A9, S100B, S100A10 S100A9 1/4885ABCB11 3937/4885GABRA1 2729/4885
US-20160115158-A1 N-(HETEROARYL)-SULFONAMIDE DERIVATIVES USEFUL AS S100-INHIBITORS S100A9, S100A4, S100B S100A9 1/4885ABCB11 3933/4885GABRA1 2958/4885

“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.