SCHEMBL4901987

SCHEMBL4901987

C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(F)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
EGFR P00533 19/20 1.00
ERBB2 P04626 2/20 0.74
KDR P35968 2/20 0.74
HDAC3 O15379 1/20 0.74
HDAC4 P56524 1/20 0.74
HDAC1 Q13547 1/20 0.74
HDAC7 Q8WUI4 1/20 0.74
HDAC2 Q92769 1/20 0.74
HDAC10 Q969S8 1/20 0.74
HDAC11 Q96DB2 1/20 0.74
HDAC8 Q9BY41 1/20 0.74
HDAC6 Q9UBN7 1/20 0.74
HDAC9 Q9UKV0 1/20 0.74
HDAC5 Q9UQL6 1/20 0.74

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
SCHEMBL4901993 1.00 EGFR (1.00) EGFRERBB2KDRHDAC3HDAC4
Pki-166 SCHEMBL185822 0.89 EGFR (1.00) EGFRKDRHDAC3HDAC4HDAC1
Pki-166 SCHEMBL9973098 0.89 EGFR (1.00) EGFRKDRHDAC3HDAC4HDAC1
Pki-166 SCHEMBL209560 0.89 EGFR (1.00) EGFRKDRHDAC3HDAC4HDAC1
Pki-166 SCHEMBL30883827 0.89 EGFR (1.00) EGFRKDRHDAC3HDAC4HDAC1
Pki-166 SCHEMBL29352405 0.89 EGFR (1.00) EGFRKDRHDAC3HDAC4HDAC1
Pki-166 SCHEMBL29409570 0.88 EGFR (0.98) EGFRKDRHDAC3HDAC4HDAC1
SCHEMBL4897877 0.87 EGFR (0.85) EGFRERBB2KDRHDAC3HDAC4
SCHEMBL4897872 0.87 EGFR (0.85) EGFRERBB2KDRHDAC3HDAC4
SCHEMBL8208811 0.86 KDR (1.00) EGFRERBB2KDRHDAC3HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080221132-A1 Multi-Functional Small Molecules as Anti-Proliferative Agents CURIS, INC. 2008-09-11 US disclosed
US-20080221132-A1 Multi-Functional Small Molecules as Anti-Proliferative Agents CURIS, INC. 2008-09-11 US disclosed
WO-2008033747-A9 MULTI-FUNCTIONAL SMALL MOLECULES AS ANTI-PROLIFERATIVE AGENTS CURIS INC (MA) 2008-07-24 WO disclosed
US-20080161320-A1 FUSED BICYCLIC PYRIMIDINES AS PTK INHIBITORS CONTAINING A ZINC BINDING MOIETY CURIS, INC. 2008-07-03 US disclosed
US-20080161320-A1 FUSED BICYCLIC PYRIMIDINES AS PTK INHIBITORS CONTAINING A ZINC BINDING MOIETY CURIS, INC. 2008-07-03 US disclosed
WO-2008033747-A2 MULTI-FUNCTIONAL SMALL MOLECULES AS ANTI-PROLIFERATIVE AGENTS CURIS, INC. (US) 2008-03-20 WO disclosed
WO-2008033745-A2 FUSED BICYCLIC PYRIMIDINES AS PTK INHIBITORS CONTAINING A ZINC BINDING MOIETY CURIS, INC. (US) 2008-03-20 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-20080221132-A1 Multi-Functional Small Molecules as Anti-Proliferative Agents HDAC1, HDAC6, HDAC5 EGFR 2358/4885ERBB2 2794/4885KDR 2667/4885
US-20080161320-A1 FUSED BICYCLIC PYRIMIDINES AS PTK INHIBITORS CONTAINING A ZINC BINDING MOIETY HDAC1, HDAC2, BAZ2A EGFR 1171/4885ERBB2 223/4885KDR 1887/4885

“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.