SCHEMBL2221800

SCHEMBL2221800

CC(C)(C)C(Nc1ccc(C#N)cc1)C(=O)O

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MMP2 P08253 4/20 0.50
HTT P42858 2/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
ABCC9 O60706 2/20 0.43
KCNJ11 Q14654 2/20 0.43
MMP3 P08254 3/20 0.42
MMP1 P03956 2/20 0.42
MMP7 P09237 2/20 0.42
MMP9 P14780 2/20 0.42
MMP13 P45452 2/20 0.42
MAPT P10636 3/20 0.41
LMNA P02545 2/20 0.41
TSHR P16473 1/20 0.41
NLRP3 Q96P20 1/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
SAE1 Q9UBE0 1/20 0.41
UBA2 Q9UBT2 1/20 0.41
KDM4E B2RXH2 1/20 0.41
POLB P06746 1/20 0.41

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
SCHEMBL2221795 1.00 MMP2 (0.50) MMP2HTTSMN1; SMN2ABCC9KCNJ11
SCHEMBL3054887 0.82 PDK1 (0.54) HTTSMN1; SMN2ABCC9KCNJ11MAPT
SCHEMBL3054885 0.82 PDK1 (0.54) HTTSMN1; SMN2ABCC9KCNJ11MAPT
SCHEMBL7936084 0.79 HCRTR2 (0.45) MMP2SMN1; SMN2MMP3MAPTLMNA
SCHEMBL3047727 0.79 HCRTR2 (0.45) MMP2SMN1; SMN2MMP3MAPTLMNA
SCHEMBL3610994 0.79 MMP2 (0.56) MMP2HTTABCC9KCNJ11MMP3
SCHEMBL11196704 0.79 MMP2 (0.56) MMP2HTTABCC9KCNJ11MMP3
SCHEMBL11204276 0.78 PDK1 (0.46) MMP2HTTSMN1; SMN2MMP3MAPT
SCHEMBL5014650 0.78 MMP2 (0.54) MMP2HTTABCC9KCNJ11MMP3
SCHEMBL2220603 0.78 MEN1 (0.45) MMP2HTTSMN1; SMN2ABCC9KCNJ11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020244460-A1 HETEROAROMATIC ACETAMIDE DERIVATIVE, AND PREPARATION AND USE THEREOF 杭州维坦医药科技有限公司 2020-12-10 WO disclosed
EP-2086963-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-09-16 EP disclosed
EP-2086963-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-09-16 EP disclosed
US-20110178107-A1 HCV PROTEASE INHIBITORS TAIGEN BIOTECHNOLOGY CO., LTD. (TW) 2011-07-21 US disclosed
US-7772180-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-08-10 US disclosed
US-7772180-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-08-10 US disclosed
US-7772180-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-08-10 US disclosed
EP-2086963-A2 HEPATITIS C VIRUS INHIBITORS Brystol-Myers Squibb Company (US) 2009-08-12 EP disclosed
WO-2008060927-A2 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-22 WO disclosed
WO-2008060927-A2 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-22 WO disclosed
US-20080119461-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-05-22 US disclosed
US-20080119461-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-05-22 US disclosed
US-20080119461-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-05-22 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-20080119461-A1 Hepatitis C Virus Inhibitors HAVCR2, HCCS, PYGL MMP2 728/4885HTT 4746/4885SMN1; SMN2 4675/4885
US-20110178107-A1 HCV PROTEASE INHIBITORS HAVCR2, RNASE1, SERPINB1 MMP2 164/4885HTT 4047/4885SMN1; SMN2 4383/4885

“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.