SCHEMBL2216600

SCHEMBL2216600

COc1ccc2c(O)cc(-c3nccs3)nc2c1Br

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMPD3 Q9NY59 1/20 0.46
ECE1 P42892 1/20 0.45
SRC P12931 1/20 0.38
ZAP70 P43403 1/20 0.38
SYK P43405 1/20 0.38
DHFR P00374 2/20 0.37
CYP19A1 P11511 1/20 0.37
CYP11B1 P15538 1/20 0.37
CYP11B2 P19099 1/20 0.37
TSHR P16473 1/20 0.37
KDM6B O15054 1/20 0.36
CYP1A1 P04798 2/20 0.36
CYP1A2 P05177 2/20 0.36
CYP1B1 Q16678 2/20 0.36
TACR3 P29371 1/20 0.36
ADORA2A P29274 2/20 0.36
IDO1 P14902 1/20 0.36
TDO2 P48775 1/20 0.36
HCRTR1 O43613 1/20 0.35
HCRTR2 O43614 1/20 0.35

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
SCHEMBL996348 0.86 SMPD3 (0.47) SMPD3ECE1SRCZAP70SYK
SCHEMBL312885 0.79 MAPT (0.35) CYP19A1CYP11B1CYP11B2CYP1A1CYP1A2
SCHEMBL13071433 0.76 SMPD3 (0.46) SMPD3ECE1SRCZAP70SYK
SCHEMBL1023279 0.76 PDE4A (0.39) CYP19A1CYP11B1CYP11B2TSHRMAPK1
SCHEMBL2214288 0.73 CYP1A1 (0.46) SMPD3SRCZAP70SYKCYP19A1
SCHEMBL10194576 0.73 TYR (0.47) TSHRMAPK1SMN1; SMN2LMNARAB9A
SCHEMBL6876502 0.72 RXFP1 (0.37) CYP19A1CYP11B1CYP11B2SMN1; SMN2LMNA
SCHEMBL4902331 0.72 SMPD3 (0.49) SMPD3ECE1SRCZAP70SYK
SCHEMBL315199 0.71 ALDH1A1 (0.37) CYP19A1CYP11B1CYP11B2CYP1A1CYP1A2
SCHEMBL16019226 0.70 SMPD3 (0.58) SMPD3ECE1SRCZAP70SYK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7989471-B2 Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARMACEUTICALS LTD. (IE) 2011-08-02 US disclosed
US-7989471-B2 Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARMACEUTICALS LTD. (IE) 2011-08-02 US disclosed
US-7989471-B2 Macrocyclic inhibitors of hepatitis C virus TIBOTEC PHARMACEUTICALS LTD. (IE) 2011-08-02 US disclosed
EP-1912995-B1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARM LTD (IE) 2011-07-27 EP disclosed
EP-1912995-B1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARM LTD (IE) 2011-07-27 EP disclosed
US-20100240698-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS JANSSEN SCIENCES IRELAND UC (IE) 2010-09-23 US disclosed
US-20100240698-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS JANSSEN SCIENCES IRELAND UC (IE) 2010-09-23 US disclosed
US-20100240698-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS JANSSEN SCIENCES IRELAND UC (IE) 2010-09-23 US disclosed
EP-1912995-A1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS Tibotec Pharmaceuticals Ltd. (IE) 2008-04-23 EP disclosed
WO-2007014919-A1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 WO disclosed
WO-2007014919-A1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 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 (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-20100240698-A1 MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS CYP2B6, SRD5A1, NR5A2 SMPD3 4855/4885ECE1 1734/4885SRC 1633/4885

“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.