SCHEMBL413747

SCHEMBL413747

O=C(c1ccc(OCc2nc3ccccc3[nH]2)c(F)c1)c1c[nH]c2ncccc12

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.45
CYP1A2 P05177 1/20 0.45
CYP3A4 P08684 1/20 0.45
CYP2D6 P10635 1/20 0.45
CYP2C19 P33261 1/20 0.45
RAB9A P51151 7/20 0.45
NPC1 O15118 6/20 0.45
SMN1; SMN2 Q16637 5/20 0.45
TP53 P04637 3/20 0.45
MAPT P10636 2/20 0.45
MAPK1 P28482 2/20 0.45
LMNA P02545 2/20 0.43
CTSS P25774 1/20 0.42
KDR P35968 1/20 0.41
TSHR P16473 2/20 0.40
MAPK10 P53779 1/20 0.40
MAP2K1 Q02750 1/20 0.40
NEK2 P51955 1/20 0.39
MEN1 O00255 1/20 0.39
GAA P10253 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
SCHEMBL416212 0.89 RAB9A (0.45) ALDH1A1CYP1A2CYP3A4CYP2D6CYP2C19
SCHEMBL4852075 0.84 RAB9A (0.43) ALDH1A1CYP1A2CYP3A4CYP2D6CYP2C19
SCHEMBL409859 0.84 NPC1 (0.48) ALDH1A1CYP1A2CYP3A4CYP2D6CYP2C19
SCHEMBL415593 0.81 MET (0.47) RAB9ANPC1SMN1; SMN2TP53MAPT
SCHEMBL856693 0.79 MAP2K1 (0.43) SMN1; SMN2LMNAKDRMAP2K1NEK2
SCHEMBL878850 0.79 NPC1 (0.45) ALDH1A1CYP1A2CYP3A4CYP2D6CYP2C19
SCHEMBL14148171 0.79 ALDH1A1 (0.41) ALDH1A1CYP1A2CYP3A4CYP2D6CYP2C19
SCHEMBL856575 0.78 NPC1 (0.47) CYP3A4CYP2C19RAB9ANPC1SMN1; SMN2
SCHEMBL12929294 0.78 NPC1 (0.44) ALDH1A1RAB9ANPC1SMN1; SMN2TP53
SCHEMBL12929318 0.76 NPC1 (0.45) ALDH1A1CYP1A2CYP3A4CYP2D6CYP2C19

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 56 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180111929-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC (US) 2018-04-26 US disclosed
US-20180111929-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC (US) 2018-04-26 US disclosed
US-20180111929-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC (US) 2018-04-26 US disclosed
EP-3088400-A1 PYRROLO[2,3-B]PYRIDINE DERIVATIVES AS PROTEIN KINASE INHIBITORS PLEXXIKON INC. (US) 2016-11-02 EP disclosed
US-20160176865-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC (US) 2016-06-23 US disclosed
US-20160176865-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC (US) 2016-06-23 US disclosed
US-20160176865-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC (US) 2016-06-23 US disclosed
EP-2395004-B1 Pyrrolo [2,3-b]pyridine derivatives as protein kinase inhibitors PLEXXIKON INC (US) 2016-01-20 EP disclosed
US-20150290205-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC (US) 2015-10-15 US disclosed
US-20150290205-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC (US) 2015-10-15 US disclosed
US-20100249118-A1 protein kinase modulators such as Propane-1-sulfonic acid [2,4-difluoro-3-(5-ethoxy-1H-pyrrolo[1,3-b]pyridine-3-carbonyl)-phenyl]-amide, used to regulate signal transduction cascades, involved in the control of physiological functions including cellular growth and proliferation; anticarcinogenic agents PLEXXIKON INC. 2010-09-30 US disclosed
US-20080221148-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC 2008-09-11 US disclosed
US-20080221148-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC 2008-09-11 US disclosed
US-20080221148-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON INC 2008-09-11 US disclosed
WO-2008080015-A2 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR PLEXXIKON, INC. (US) 2008-07-03 WO disclosed
EP-1893612-A1 PYRROLO [2, 3-B]PYRIDINE DERIVATIVES AS PROTEIN KINASE INHIBITORS PLEXXIKON, INC. (US) 2008-03-05 EP disclosed
WO-2007002325-A1 PYRROLO[2,3-B] PYRIDINE DERIVATIVES AS PROTEIN KINASE INHIBITORS PLEXXIKON, INC. (US) 2007-01-04 WO disclosed
WO-2007002325-A1 PYRROLO[2,3-B] PYRIDINE DERIVATIVES AS PROTEIN KINASE INHIBITORS PLEXXIKON, INC. (US) 2007-01-04 WO disclosed
WO-2007002433-A1 PYRROLO [2, 3-B] PYRIDINE DERIVATIVES AS PROTEIN KINASE INHIBITORS PLEXXIKON, INC. (US) 2007-01-04 WO disclosed
WO-2007002433-A1 PYRROLO [2, 3-B] PYRIDINE DERIVATIVES AS PROTEIN KINASE INHIBITORS PLEXXIKON, INC. (US) 2007-01-04 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 (5 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-20100249118-A1 protein kinase modulators such as Propane-1-sulfonic acid [2,4-difluoro-3-(5-ethoxy-1H-pyrrolo[1,3-b]pyridine-3-carbonyl)-phenyl]-amide, used to regulate signal transduction cascades, involved in the control of physiological functions including cellular growth and proliferation; anticarcinogenic agents MAP4K1, MAP4K2, MAP3K1 ALDH1A1 3144/4885CYP1A2 4774/4885CYP3A4 4851/4885
US-20180111929-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR MAP3K20, MAP3K13, MAP3K8 ALDH1A1 4348/4885CYP1A2 4730/4885CYP3A4 4658/4885
US-20150290205-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR MAP3K20, MAP3K13, MAP3K8 ALDH1A1 4348/4885CYP1A2 4730/4885CYP3A4 4658/4885
US-20160176865-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR MAP3K20, MAP3K13, MAP3K8 ALDH1A1 4348/4885CYP1A2 4730/4885CYP3A4 4658/4885
US-20080221148-A1 COMPOUNDS AND METHODS FOR KINASE MODULATION, AND INDICATIONS THEREFOR MAP3K20, MAP3K13, MAP3K8 ALDH1A1 4348/4885CYP1A2 4730/4885CYP3A4 4658/4885

“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.