SCHEMBL3736997

SCHEMBL3736997

CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(COC(=O)CC(=O)O)OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 4/20 0.45
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
RAB9A P51151 1/20 0.43
KMT2A Q03164 2/20 0.41
PIN1 Q13526 1/20 0.41
TLR2 O60603 2/20 0.40
MDM4 O15151 1/20 0.39
TP53 P04637 1/20 0.39
TNF P01375 1/20 0.39

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
SCHEMBL3733361 0.93 CASP3 (0.44) CASP3CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL3737135 0.92 CASP3 (0.51) CASP3KMT2APIN1TLR2MDM4
SCHEMBL3739807 0.91 KMT2A (0.47) CASP3CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL7599437 0.85 CASP3 (0.46) CASP3CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL3731800 0.84 CASP3 (0.50) CASP3KMT2APIN1TLR2TNF
SCHEMBL3734370 0.84 CASP3 (0.44) CASP3CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL3731741 0.83 KMT2A (0.49) CASP3KMT2ATLR2TNF
SCHEMBL3731902 0.82 CASP3 (0.54) CASP3CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL3742408 0.82 CYP3A4 (0.57) CASP3CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL8132183 0.82 CASP3 (0.48) CASP3CYP3A4CYP2D6CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7825238-B2 Antiviral methods employing double esters of 2′, 3′-dideoxy-3′-fluoroguanosine MEDIVIR AB (SE) 2010-11-02 US disclosed
US-7071173-B2 Antiviral methods employing double esters of 2′, 3′-dideoxy-3′-fluoroguanosine MEDIVIR AB (SE) 2006-07-04 US disclosed
US-20060122383-A1 Antiviral methods employing double esters of 2', 3'-dideoxy-3'-fluoroguanosine MEDIVIR AB (SE) 2006-06-08 US disclosed
US-20060058259-A1 ANTIVIRAL METHODS EMPLOYING DOUBLE ESTERS OF 2', 3'-DIDEOXY-3'-FLUOROGUANOSINE MEDIVIR AB (SE) 2006-03-16 US disclosed
US-6974802-B2 Treatment of viral infections using prodrugs of 2′,3-dideoxy,3′-fluoroguanosine MEDIVIR AB (SE) 2005-12-13 US disclosed
EP-1123935-B1 3'-Fluorinated guanosine derivatives for the treatment or prophylaxis of HBV or retroviral infections MEDIVIR AB (SE) 2005-04-13 EP disclosed
US-20030186924-A1 Prodrugs MEDIVIR AB 2003-10-02 US disclosed
US-6458772-B1 Prodrugs MEDIVIR AB (SE) 2002-10-01 US disclosed
EP-1123935-A2 3'-Fluorinated guanosine derivatives for the treatment or prophylaxis of HBV or retroviral infections MEDIVIR AB (SE) 2001-08-16 EP disclosed
EP-0988304-B1 NUCLEOSIDES ANALOGUES, SUCH AS ANTIVIRALS INCLUDING INHIBITORS OF RETROVIRAL REVERSE TRANSCRIPTASE AND THE DNA POLYMERASE OF HEPATITIS B VIRUS (HBV) MEDIVIR AB (SE) 2001-05-02 EP 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 (3 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-20060058259-A1 ANTIVIRAL METHODS EMPLOYING DOUBLE ESTERS OF 2', 3'-DIDEOXY-3'-FLUOROGUANOSINE UNG, HAVCR2, EIF2AK2 CASP3 306/4885CYP3A4 313/4885CYP2D6 154/4885
US-20030186924-A1 Prodrugs HAVCR2, CYP7A1, IGSF11 CASP3 633/4885CYP3A4 134/4885CYP2D6 164/4885
US-20060122383-A1 Antiviral methods employing double esters of 2', 3'-dideoxy-3'-fluoroguanosine UNG, HAVCR2, EIF2AK2 CASP3 306/4885CYP3A4 313/4885CYP2D6 154/4885

“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.