lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1O)[C@H]1C[C@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: BIAZWCDUSGLQRR-QUCCMNQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CCN1CC[C@](O)(c3ccc(Cl)cc3)C[C@H]21
InChIKey: BZGKXGFGDBPNAC-WOJBJXKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 343.85, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: RHYAPXDEVZEEMS-YLJYHZDGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 359.85, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)[C@H]1C[C@](O)(c3ccc(Cl)cc3)CCN1CC2
InChIKey: RHYAPXDEVZEEMS-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin) expressed in CHO cell membranes after 60 mins
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 359.85, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3)nc12
InChIKey: WQHNUCLXRFMSFN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human plasma Lp-PLA2 using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in presence of FeCl3
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 357.39, ALogP 2.56, HBA 5, HBD 3, PSA 108.39, QED 0.66
Compound (SMILES): CCCC[C@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: UQQBSWNPGFGQRN-NSHDSACASA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in presence of 20 uM of ZnCl2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.46, ALogP 2.62, HBA 5, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CCCC[C@@H](C)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: UQQBSWNPGFGQRN-LLVKDONJSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in presence of 20 uM of ZnCl2
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.46, ALogP 2.62, HBA 5, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccc(F)cc3F)nc12
InChIKey: XKDUKZKOPRGUTK-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in presence of 20 uM of ZnCl2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.37, ALogP 2.84, HBA 5, HBD 3, PSA 108.39, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: ZTKJDTUFILTDQB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in presence of 20 uM of ZnCl2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.41, ALogP 3.01, HBA 5, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): Cc1c(F)cccc1NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1
InChIKey: VHHSYHKBEDYOKU-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant N-terminal hexahistidine-tagged Lp-PLA2 expressed in Escherichia coli using 2- thio-PAF as substrate incubated for 20 mins prior to substrate addition measured after 1 hr in presence of 20 uM of ZnCl2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.41, ALogP 3.01, HBA 5, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: NXVFABZXYFFUBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 5 mM ATP
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.45, ALogP 3.81, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): COCCNCc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: UKKAXPVDQSQDFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.47, ALogP 4.17, HBA 6, HBD 2, PSA 71.96, QED 0.44
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: FSHWAYWSRSSJNF-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 383.46, ALogP 4.63, HBA 5, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1
InChIKey: ZCWXCBKGPJOAFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition Assay: The inhibitory activity measurement against the kinases mentioned above was measured in the kinase inhibition reaction mixture containing 2 ul purified kinase protein (10-50 ng), 20 mM Tris-HCl, pH 8.0, 5 mM MgCl2, 0.5 mM dithiothreitol, 0.01 mM ATP, 4 ug of poly(D4Y)n peptide substrate (Promega), 0.2 uCi of 32P-ATP and the each compound shown in tablel. The mixture was incubated for 15 min at 30° C. and the reaction was then ended by adding a half volume of 30% phosphoric acid solution. Subsequently, the reaction mixture solution was spotted in avidin coated membrane (Promega). This membrane was washed using 50 mM phosphate, 0.1N NaCl buffer (pH 6.0) solution for 10 min 5 times and then the radioactivity of each spot was quantified by using a BAS image analyzer (Fuji).
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.53, ALogP 5.24, HBA 6, HBD 2, PSA 57.62, QED 0.46
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: UYAJMVJVPHCOJN-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 380.45, ALogP 4.31, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): Cc1cc(Cl)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: ZSAYLDOAAMKKJP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 29.81 nM (pChEMBL 7.53000020980835)
Descriptors: MW 400.87, ALogP 4.65, HBA 4, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: MXYXKUBTRKHYAM-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: CZCBVFVSSWZKPW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.6, ALogP 3.75, HBA 6, HBD 1, PSA 65.77, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)cc(CN3CCN(C)CC3)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: ZHAGZTJIWAFRBI-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13.94 nM (pChEMBL 7.860000133514404)
Descriptors: MW 499.02, ALogP 4.09, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: DNMQPIQPJLMWPY-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 494.6, ALogP 3.45, HBA 7, HBD 1, PSA 75, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FKYSRBZUEXVNJW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 17.49 nM (pChEMBL 7.760000228881836)
Descriptors: MW 519.53, ALogP 4.54, HBA 6, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FXUBVXGXYWZNJY-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 37.58 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.56, ALogP 5.69, HBA 5, HBD 1, PSA 62.53, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: UHWZHRQDJOKBQY-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 12.47 nM (pChEMBL 7.900000095367432)
Descriptors: MW 503.53, ALogP 5.3, HBA 5, HBD 1, PSA 62.53, QED 0.38
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: DDLPXZXBWGJRGK-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: NYVPWRKNAAFYQA-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 10.05 nM (pChEMBL 8)
Descriptors: MW 552.99, ALogP 4.8, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: GYBZVTMKISJGBF-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.54, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)cc1
InChIKey: WRMITRKGBHCESG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 22.36 nM (pChEMBL 7.650000095367432)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: WHHSWSVEDVSZHP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16.64 nM (pChEMBL 7.78000020980835)
Descriptors: MW 431.29, ALogP 4.45, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(I)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: QCSTWBWDCAMLSP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 19.75 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.29, ALogP 4.29, HBA 4, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: LAXWYKGMTZIWKO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 420.39, ALogP 4.71, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FKVIDACDTYZVOU-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.39, ALogP 4.71, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: MFZCBEQXFXXPNC-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 35.02 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.48, ALogP 4.48, HBA 5, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: RMTWWCQSUKKIAZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 9.72 nM (pChEMBL 8.010000228881836)
Descriptors: MW 395.47, ALogP 3.76, HBA 5, HBD 1, PSA 62.53, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-n3ccnc3)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: VVIMBTCNEFBEEY-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 19.03 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.46, ALogP 3.88, HBA 6, HBD 1, PSA 77.11, QED 0.45
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccnn5c4)c3)c2)cn1
InChIKey: VNWJQJZPFFNAKE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 386.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.49, ALogP 4.18, HBA 6, HBD 1, PSA 77.11, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: ABFDFDOPULQNHT-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 324.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 464.57, ALogP 3.44, HBA 6, HBD 1, PSA 65.77, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1C#Cc1cnc2ccnn2c1
InChIKey: LIGJIQAEZFSGOU-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 39.63 nM (pChEMBL 7.400000095367432)
Descriptors: MW 318.38, ALogP 2.58, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CCCCNC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1
InChIKey: PFQKMGZTPAMJKD-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 65.14 nM (pChEMBL 7.190000057220459)
Descriptors: MW 332.41, ALogP 2.97, HBA 4, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NCC(C)C)cc1C#Cc1cnc2ccnn2c1
InChIKey: CUXDTXRODFHEHG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 2.82, HBA 4, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cnc2ccnn2c1
InChIKey: ZFRVWRQOQJYXCC-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 29.15 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.45, ALogP 3.5, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1C#Cc1cnc2ccnn2c1
InChIKey: VUJQGYIVERKNSC-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 39.82 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.42, ALogP 3.11, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1C#Cc1cnc2ccnn2c1
InChIKey: RRUSGGIRDBKDGI-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 352.4, ALogP 3.69, HBA 4, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C)cc1C#Cc1cnc2ccnn2c1
InChIKey: RRINNNNCYXUFKE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: FLOSOQYXYAJVAG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)cc1
InChIKey: BCABRBNGPCXUDA-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 47.75 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Cl)cc1C#Cc1cnc2ccnn2c1
InChIKey: BXQRDOOCYOERLZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 4.34, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: PSBGROLQRNSAMY-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 386.84, ALogP 4.34, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C#Cc1cnc2ccnn2c1
InChIKey: JGRXVSSCBUCMIT-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 4.34, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1
InChIKey: INQIIYZNPFFIAO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: XPQJKJDXIUJKQM-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4.04 nM (pChEMBL 8.390000343322754)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12
InChIKey: XXQDYFIYFPZTLZ-JLQMKUNGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.63, ALogP 5.02, HBA 5, HBD 4, PSA 112.68, QED 0.14
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@H](N3C(=O)Cc4ccccc43)C1)C2
InChIKey: PNUNTGVSYVVWCT-FFGOWVMKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Partial agonist activity at human M4 receptor co-expressed with Galpha16 in CHO cells assessed as calcium mobilization after 60 mins by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.52, ALogP 3.05, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIKey: KIHYPELVXPAIDH-HNSNBQBZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 516.6, ALogP 6.77, HBA 4, HBD 1, PSA 62.13, QED 0.3
Compound (SMILES): CCCN1CCC(c2ccccc2OC)CC1
InChIKey: RELHZEKCQXCNLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from rat MAO-A receptor expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN1CCC(c2cccc(OC)c2)CC1
InChIKey: GLXQTIXWCYOZOQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Displacement of [3H]Ro 41-1049 from rat MAO-A receptor expressed in HEK293 cells
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
InChIKey: JUSFANSTBFGBAF-IRXDYDNUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 462.55, ALogP 2.5, HBA 8, HBD 1, PSA 92.71, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: LSOIYQMAEOVIGQ-IZZDOVSWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.72 nM (pChEMBL 8.010000228881836)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccc(Cl)cc1
InChIKey: WTSJOZDFIVRLTA-RUDMXATFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3496.65 nM (pChEMBL 5.460000038146973)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCc1ccccc1
InChIKey: QQDGGVVFYXVOQK-DHZHZOJOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3136.72 nM (pChEMBL 5.5)
Descriptors: MW 253.3, ALogP 2.72, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1O
InChIKey: XWIGBGGXYQBYPB-JXMROGBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5058.56 nM (pChEMBL 5.300000190734863)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(O)c1
InChIKey: OLGQLHIPIBDKPN-RMKNXTFCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5347.73 nM (pChEMBL 5.269999980926514)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc(O)cc1
InChIKey: MNOXESDMWKOCBB-XCVCLJGOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5516.37 nM (pChEMBL 5.260000228881836)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(O)cc1
InChIKey: FCQCRGCQYBHIKM-DHZHZOJOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5114.38 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: GVKCJQMPJDFTJX-JXMROGBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5217.29 nM (pChEMBL 5.28000020980835)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: NAWGIDSZZLHVGD-NYYWCZLTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5293.55 nM (pChEMBL 5.28000020980835)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccc(O)cc1
InChIKey: HKSVMOLUXTUBKV-DHZHZOJOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4788.43 nM (pChEMBL 5.320000171661377)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: JKVBUPKDMBQGAH-JXMROGBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4879.72 nM (pChEMBL 5.309999942779541)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: JKPCWPAVEKIDRM-IZZDOVSWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4831.49 nM (pChEMBL 5.320000171661377)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1F
InChIKey: MEZDZNCLUJMWCO-JXMROGBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4233.53 nM (pChEMBL 5.369999885559082)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(F)c1
InChIKey: NFRVALKAEKTXJW-RMKNXTFCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4426.63 nM (pChEMBL 5.349999904632568)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc(F)cc1
InChIKey: MMEMOVPZWOUUDC-XCVCLJGOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4538.24 nM (pChEMBL 5.340000152587891)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1Cl
InChIKey: SWSHUSNBFAYRJI-JXMROGBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3448.67 nM (pChEMBL 5.460000038146973)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccc(Cl)cc1
InChIKey: ISQOWKBSJWNQFE-XCVCLJGOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3574.82 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccccc1)NCc1ccccc1
InChIKey: MPWRITRYGLHZBT-VAWYXSNFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3303.83 nM (pChEMBL 5.480000019073486)
Descriptors: MW 237.3, ALogP 3.02, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1O
InChIKey: CYJJBQPBDGQQFZ-ZHACJKMWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(O)c1
InChIKey: IIFFDQOHESPFOL-MDZDMXLPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5393.29 nM (pChEMBL 5.269999980926514)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: RMBQQMJNYKVGEL-VAWYXSNFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIKey: GVTLFGJNTIRUEG-ZHACJKMWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5255.29 nM (pChEMBL 5.28000020980835)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: WEMJCDDYUBVWRB-KPKJPENVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccccc1
InChIKey: VHCQQXKZAMLIPM-VAWYXSNFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4515.39 nM (pChEMBL 5.340000152587891)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: BZTAHBIRTCNRAW-FMIVXFBMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(F)c1
InChIKey: SQJXVMSLVGLGQR-MDZDMXLPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4194.94 nM (pChEMBL 5.380000114440918)
Descriptors: MW 241.26, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(F)cc1
InChIKey: FSGUMUYMSDYGOB-IZZDOVSWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 241.26, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1
InChIKey: BXDHXEGLUPHJCL-MDZDMXLPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3401.82 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.27, ALogP 3.04, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)NCc1ccccc1
InChIKey: ZGEIJYNGFAYBLZ-MDZDMXLPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3602.31 nM (pChEMBL 5.440000057220459)
Descriptors: MW 253.3, ALogP 2.72, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)NCCc1ccccc1
InChIKey: KOHQEJQWHDVMAG-MDZDMXLPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3595.63 nM (pChEMBL 5.440000057220459)
Descriptors: MW 267.33, ALogP 2.76, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1O
InChIKey: YFNMOUZZAUENGW-CMDGGOBGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5207.75 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(O)c1
InChIKey: GMZUXMRGXGHDIM-BQYQJAHWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5275.93 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1
InChIKey: QSYLKMKIVWJAAK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 461.53, ALogP 5.65, HBA 7, HBD 4, PSA 117.85, QED 0.26
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.Cl
InChIKey: KQWGFMBXFYEBOK-JSSVAETHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2nn[nH]c12
InChIKey: OEUDGDKDYOXFHU-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 627.79, ALogP 3.88, HBA 6, HBD 3, PSA 129.8, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1cc2oc(=O)[nH]c2cc1Br)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: WSIDSJAOLGDFPK-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 708.66, ALogP 4.49, HBA 6, HBD 3, PSA 134.23, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1cc2oc(=O)[nH]c2cc1Cl)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUIONSFUCOPZLD-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 664.21, ALogP 4.38, HBA 6, HBD 3, PSA 134.23, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1cc(I)c2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RCQSJUJRWTWZNW-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 755.66, ALogP 4.34, HBA 6, HBD 3, PSA 134.23, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1cc(Br)c2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: BEZLXEJGNUZTPC-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 708.66, ALogP 4.49, HBA 6, HBD 3, PSA 134.23, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1cc(Cl)c2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: IGMSWNYDGFNYAI-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 664.21, ALogP 4.38, HBA 6, HBD 3, PSA 134.23, QED 0.36
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(Cl)c2cn[nH]c12
InChIKey: AOBPSENKFBJNAZ-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 661.25, ALogP 5.13, HBA 5, HBD 3, PSA 116.91, QED 0.34
Compound (SMILES): CCc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2c(C)n[nH]c12
InChIKey: BMBUNRAVRJCKBO-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 654.86, ALogP 5.04, HBA 5, HBD 3, PSA 116.91, QED 0.33
Compound (SMILES): O=C(NC(Cc1cc(Cl)c2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RHWMJBIOLRHWNI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 647.22, ALogP 4.83, HBA 5, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): Cc1cc(CC(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: MMNFZCWXLBJTKN-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Binding affinity to CGRP receptor (unknown origin)
Measurement: Ki = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCCCC3)cc2)c2ccccc2)cc1
InChIKey: OWUYAKXOEONUBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.58, ALogP 5.08, HBA 4, HBD 0, PSA 49.85, QED 0.52