lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: QAWVGIYSTBKHJQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.39, ALogP 3.15, HBA 4, HBD 3, PSA 62.97, QED 0.68
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1F
InChIKey: XWFXRYPKKZKWAX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 311.36, ALogP 3.25, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl
InChIKey: SVDORCPNIHFYFA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CNCc1cncc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: CCVIETYDINGXSM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were recombinant enzymes (expressed in E. coli and purified as reported previously in the literature). To test for NOS inhibition, the hemoglobin capture assay was used to measure nitric oxide production. The assay was performed at 37° C. in HEPES buffer (100 mM with 10% glycerol, pH 7.4) in the presence of 10 μM L-arginine. Also included were 100 μM NADPH, 0.83 mM CaCl2, approximately 320 units/mL of calmodulin, 10 μM H4B, and human oxyhemoglobin (3 μM). For iNOS, the CaCl2 and calmodulin were omitted and replaced with HEPES buffer (neither are required for activation of iNOS). The assay was performed in 96-well plates using a Synergy 4 BioTek hybrid reader. The dispensing of NOS enzyme and hemoglobin were automated, and after 30 sec (maximum delay), NO production was read by monitoring the absorbance at 401 nm (resulting from conversion of oxyhemoglobin to methemoglobin). Kinetic readouts were performed for 5 min. Each compound was assayed at least in duplicate, and six to nine concentrations (500 μM-50 nM or 100 μM-10 nM for eNOS and iNOS; 50 μM to 5 nM for rat and human nNOS) were used to construct dose-response curves. IC50 values were calculated by non-linear regression (variable slope, four parameters) using GraphPad Prism software, and Ki values were obtained using the Cheng-Prusoff equation [Ki=IC50/(1+[S]/Km)] with the following Km values: 1.3 μM (rat nNOS), 1.6 μM (human nNOS), 8.2 μM (murine macrophage iNOS), and 3.9 (human eNOS).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.36, ALogP 2.51, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(Cl)Cl)c2c1
InChIKey: WDACSSCUMVSXTR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 312.2, ALogP 3.31, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCc3ccccc3)cc12
InChIKey: UOXFKUKTMBOFKH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 347.46, ALogP 4.53, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCOc3ccccc3)cc12
InChIKey: MTKMXKPUUOZBTL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.46, ALogP 4.37, HBA 3, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCc3ccccc3)cc12
InChIKey: YZCIUQSYLZZLAM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 361.49, ALogP 4.92, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(OCCCOc3ccccc3)cc12)C(F)F
InChIKey: VJIFRQNBXJQVIO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 388.41, ALogP 3.94, HBA 3, HBD 2, PSA 63.35, QED 0.52
Compound (SMILES): O=C(NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(=O)C(F)F)c4c3)cc12)C(F)F
InChIKey: OAYQZGSSRRRPAJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 570.58, ALogP 5.69, HBA 4, HBD 2, PSA 76.66, QED 0.15
Compound (SMILES): O=C(NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(=O)C(F)F)c4c3)cc12)C(F)F
InChIKey: ASNVLUVKCDAISR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 584.61, ALogP 6.08, HBA 4, HBD 2, PSA 76.66, QED 0.13
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5ccccc5)cccc4c3)n2)c1
InChIKey: KOFXELGVKHKUJR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.6, ALogP 5.96, HBA 7, HBD 2, PSA 110.28, QED 0.26
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5cccc(F)c5)cccc4c3)n2)c1
InChIKey: GUUYUIDTJAWAHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.59, ALogP 6.1, HBA 7, HBD 2, PSA 110.28, QED 0.24
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(=O)Nc5cccnc5)cccc4c3)n2)c1
InChIKey: HAWQJVUHZAYNCF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) using Poly (Glu,Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.59, ALogP 5.36, HBA 8, HBD 2, PSA 123.17, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(C)=O)ccc1-2
InChIKey: HTJDCIVXTYRBND-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse erythrocyte incubated for 15 mins by erythrocyte osmotic lysis assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.31, ALogP 2.81, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nccs1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: AKRJOEANBCUPHB-CCDWMCETSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 12583 nM (pChEMBL 4.900000095367432)
Descriptors: MW 719.79, ALogP 2.06, HBA 9, HBD 8, PSA 240.43, QED 0.05
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CCN(CC3CCOCC3)CC2)c2ccccn12
InChIKey: LPCQOJJAHHIJNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 398.55, ALogP 3.33, HBA 5, HBD 1, PSA 58.87, QED 0.81
Compound (SMILES): COCCCN1CCC(CNC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: ZIHAQPDNWDFHCS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 372.51, ALogP 2.94, HBA 5, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(C(C)C)CC2)c2ccccn12
InChIKey: NYLMCZPRGYKYHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.46, ALogP 3.06, HBA 4, HBD 1, PSA 49.64, QED 0.94
Compound (SMILES): COCCCN1CCC(NC(=O)c2nc(C(C)C)n3ccccc23)CC1
InChIKey: AHVSSULYWCJAOD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 358.49, ALogP 2.69, HBA 5, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CC(C)c1nc(C(=O)NC2CCN(CCF)CC2)c2ccccn12
InChIKey: HTCMCUCABWZYEE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 332.42, ALogP 2.62, HBA 4, HBD 1, PSA 49.64, QED 0.92
Compound (SMILES): COCCCN1C[C@@H]2[C@@H](CNC(=O)c3nc(C(C)C)n4ccccc34)[C@@H]2C1
InChIKey: PIWCAMJYLCDVQL-OSYLJGHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells after 5 mins by patch clamp assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 370.5, ALogP 2.4, HBA 5, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC4CCOCC4)C[C@@H]23)c2ccccn12
InChIKey: BTPYWLNGWXJQDI-LDLYASANSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 396.54, ALogP 2.79, HBA 5, HBD 1, PSA 58.87, QED 0.82
Compound (SMILES): COC(=O)N1CCC(CN2C[C@@H]3[C@@H](CNC(=O)c4nc(C(C)C)n5ccccc45)[C@@H]3C2)CC1
InChIKey: BSCSBDJBDPHGLX-OWZKRDHZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 453.59, ALogP 2.84, HBA 6, HBD 1, PSA 79.18, QED 0.73
Compound (SMILES): CC(C)c1nc(C(=O)NC[C@@H]2[C@H]3CN(CC(C)(C)O)C[C@@H]23)c2ccccn12
InChIKey: SNDZYLYWJVRQAH-PHZGNYQRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 2 mins by LC-MS/MS analysis in presence of NADPH regeneration system
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.5, ALogP 2.14, HBA 5, HBD 2, PSA 69.87, QED 0.82
Compound (SMILES): COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: PZAJISDCIZCGIB-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: OTKDXQUDAQCPRM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.42, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): COc1cc(Br)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: RMWWNYKNAPEPNW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.24, ALogP 4.47, HBA 5, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12
InChIKey: JOJOWCOCCMULDU-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 4.63, HBA 6, HBD 0, PSA 65.2, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3ccncc3)n12
InChIKey: VEYWHNZHTOXBLT-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12
InChIKey: ZTLRRRPDWBCINJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2ccncc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: JAWKANDWMZNIHM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12
InChIKey: MTAOOMYAOJQXKB-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12
InChIKey: JOKHDDDMDHGDNV-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of human PDE1B using [3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.43, ALogP 4.77, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1
InChIKey: ACZNHAVSSIJYSL-BHGWPJFGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 410.84, ALogP 4.58, HBA 6, HBD 3, PSA 91.3, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1
InChIKey: HANZLWXIEJCPRN-BHGWPJFGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 410.84, ALogP 4.58, HBA 6, HBD 3, PSA 91.3, QED 0.3
Compound (SMILES): CCCCNC(=O)c1ccn2c(NCc3ccc(NC(=N)N)cc3)cnc2c1
InChIKey: BEACCZKINFJRSI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant human tPA using H-D-Ile-Pro-L-Arg-pNA-2HCl as substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.47, ALogP 2.78, HBA 5, HBD 5, PSA 120.33, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(F)cc3)ncc2Cl)c1
InChIKey: YDLFWSMRIADRFF-XODNFHPESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.87, ALogP 4.97, HBA 6, HBD 3, PSA 91.3, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1
InChIKey: WAKJUVVCBMKQMA-OIYVWTTASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 467.94, ALogP 4.52, HBA 7, HBD 3, PSA 94.54, QED 0.24
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1
InChIKey: ADCPOYAOTABVFQ-TVHRLVRESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 467.94, ALogP 4.52, HBA 7, HBD 3, PSA 94.54, QED 0.24
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3F)ncc2Cl)c1
InChIKey: KZHQKWMOZSKZCE-DXXCQSNFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.93, ALogP 4.65, HBA 7, HBD 3, PSA 94.54, QED 0.23
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3cn(Cc4ccccc4)c4ccccc34)ncc2Cl)c1
InChIKey: JMURYEMKBCTGOW-RFIBRHTFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 579.11, ALogP 6.38, HBA 8, HBD 3, PSA 99.47, QED 0.1
Compound (SMILES): C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccc(F)cc1F
InChIKey: RDSWLPZCLDNNGF-GDOKVMMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 499.95, ALogP 5.04, HBA 7, HBD 3, PSA 94.54, QED 0.22
Compound (SMILES): Cc1cc(Cl)c(OCCO)cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GGNOURYPUNZEOQ-HNNXBMFYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Inhibition of P2X2R (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.85, ALogP 3.28, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): Cc1cc(F)c(-c2ccnn(C)c2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GKXJURJNRHYYSL-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 464.47, ALogP 3.5, HBA 5, HBD 1, PSA 84.3, QED 0.64
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(C)c(NC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O
InChIKey: AXCQGTYDWZDCCM-RTWAWAEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.55, ALogP 1.32, HBA 9, HBD 2, PSA 135.76, QED 0.44
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: AKCQWCNDUPKMFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.44, ALogP 5.77, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(-c2ccc(C(=O)O)cc2)nc2ccccc12
InChIKey: ZWZPKDJQEVTKTH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 79.29, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XFVKGKJMJRFZIM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 79.29, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12
InChIKey: GFSONAFGIYEFON-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.47, ALogP 4.96, HBA 4, HBD 3, PSA 99.52, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)nc2ccccc12
InChIKey: VQFZRPKSVVNWLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 426.47, ALogP 4.96, HBA 4, HBD 3, PSA 99.52, QED 0.42
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIKey: VGTNMRTXSYPQNW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 395.46, ALogP 6.07, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2ccccc2)cc2ccccc12
InChIKey: DAKJLCAYRKDWAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.46, ALogP 6.07, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)cc2ccccc12
InChIKey: UQSBIRBMEGNXCN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 425.48, ALogP 5.57, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)cc2ccccc12
InChIKey: KVQYWCCZVJOKPQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.48, ALogP 5.57, HBA 3, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(Cl)c2)cc2ccccc12
InChIKey: SIIGKILIYGRIJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as reversal of inhibition of PGE2 mediated LPS-induced TNF alpha production pretreated for 30 mins using 3,3',5,5' tetramethylbiphenyl-4,4'-diamine substrate measured after 20 to 24 hrs by immunoassay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 429.9, ALogP 6.73, HBA 2, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)ON(C(=O)CCCCCCC(=O)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: WSBNJHLXNBKHKI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 604.69, ALogP 6.59, HBA 12, HBD 0, PSA 164.28, QED 0.13
Compound (SMILES): COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@@H]1c3c(cc(O)c(C)c3OC)O[C@](c3ccccc3)(O2)[C@H]1O
InChIKey: VVMNOJJSVJYOFS-PAPLSHODSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase assessed as starch digestion up to 120 mins by turbidity assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 538.6, ALogP 5.91, HBA 7, HBD 2, PSA 86.61, QED 0.33
Compound (SMILES): O=C(c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-])N1CCCCC1
InChIKey: QIUDGPMBSANNDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 by fluorescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 375.33, ALogP 3.09, HBA 5, HBD 0, PSA 90.39, QED 0.35
Compound (SMILES): COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIKey: ALJVENCEWOCEPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by fluorescence assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.4, ALogP 2.63, HBA 7, HBD 0, PSA 88.81, QED 0.55
Compound (SMILES): COCCN1CCN(C(=O)c2nc3cc(C(F)(F)F)c(C)c([N+](=O)[O-])c3s2)CC1
InChIKey: AOMUWGOWJLARPE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by fluorescence assay
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 432.42, ALogP 2.94, HBA 7, HBD 0, PSA 88.81, QED 0.53
Compound (SMILES): O=C([C@@H]1COC(c2nc3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)=N1)N1CCCC1
InChIKey: WVVNCJKZXNGUEA-JTQLQIEISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 by fluorescence assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 414.37, ALogP 2.99, HBA 7, HBD 0, PSA 97.93, QED 0.57
Compound (SMILES): Cc1c(C(F)(F)F)cc2nc(C3=N[C@H](C(=O)N4CCCC4)CO3)sc2c1[N+](=O)[O-]
InChIKey: UIZMQOXMTKEZDN-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 by fluorescence assay
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 428.39, ALogP 3.3, HBA 7, HBD 0, PSA 97.93, QED 0.55
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: HFPBNLDGUPJQFH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 1758 nM (pChEMBL 5.75)
Descriptors: MW 425.53, ALogP 3.85, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DQNQPTZBYUYYHH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 439.56, ALogP 3.84, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccn3)CC2)cc1
InChIKey: UBOIPDLRIIBNGN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 11.31 nM (pChEMBL 7.949999809265137)
Descriptors: MW 426.52, ALogP 3.24, HBA 5, HBD 0, PSA 56.75, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: PZZHXSPTMWFQIB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 80550 nM (pChEMBL 4.090000152587891)
Descriptors: MW 439.56, ALogP 4.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: XCHXGNJKMSFNTQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 343.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 439.56, ALogP 4.16, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: WNINGWWRGRLJGK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 455.56, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: ISPCNZUBOFRBCL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 455.56, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CCOc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: QSDSOTZIODPCOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 239.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.59, ALogP 4.25, HBA 5, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3F)CC2)cc1
InChIKey: OCMQJVXGJONRAZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 443.52, ALogP 3.99, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: SDAGKTXJTKVERH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 443.52, ALogP 3.99, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3F)CC2)cc1
InChIKey: SXPAAVSWDFOSCI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 493.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 461.51, ALogP 4.13, HBA 4, HBD 0, PSA 43.86, QED 0.52
Compound (SMILES): N#Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)c(F)c1
InChIKey: IFZLFGIBQMPJFC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 957.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 468.53, ALogP 3.86, HBA 5, HBD 0, PSA 67.65, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: PFPAIKZESVGOLB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 36.62 nM (pChEMBL 7.440000057220459)
Descriptors: MW 459.98, ALogP 4.5, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: HXCCEUPPAFZYCP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 35.16 nM (pChEMBL 7.449999809265137)
Descriptors: MW 459.98, ALogP 4.5, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: KBTJLOFDXLWJAS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 31.28 nM (pChEMBL 7.5)
Descriptors: MW 474, ALogP 4.81, HBA 4, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Br)cc3)CC2)cc1
InChIKey: QTCOOXCCPGHCLB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 7426 nM (pChEMBL 5.130000114440918)
Descriptors: MW 504.43, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): [C-]#[N+]c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: GEYKQZVZAHAGNU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 16.73 nM (pChEMBL 7.78000020980835)
Descriptors: MW 450.54, ALogP 4.4, HBA 4, HBD 0, PSA 48.22, QED 0.41
Compound (SMILES): N#Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: OBYXFXNCOIIFBC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 63.54 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.54, ALogP 3.72, HBA 5, HBD 0, PSA 67.65, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: LDFHFOCUZZWSGE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 163.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 493.53, ALogP 4.87, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: OENKYNMAQZLTSZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 12.87 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.53, ALogP 4.87, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIKey: NQUFQSJEIIVCFR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 10.07 nM (pChEMBL 8)
Descriptors: MW 503.62, ALogP 3.25, HBA 6, HBD 0, PSA 78, QED 0.46
Compound (SMILES): CC(=O)c1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: WBVYOIWLNDJXJH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly and renilla dual glo luciferase assay
Measurement: IC50 = 866.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 467.57, ALogP 4.05, HBA 5, HBD 0, PSA 60.93, QED 0.39
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccccc4OC(C)=O)c(OCCOC)cc23)c1
InChIKey: ZYAMJDNOVLMHHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.56, ALogP 4.54, HBA 10, HBD 1, PSA 118.1, QED 0.12
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)c(OCCOC)cc23)c1
InChIKey: AALSIMHTWOFTTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 567.69, ALogP 6.3, HBA 8, HBD 1, PSA 91.8, QED 0.11
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C\c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)c(OCCOC)cc23)c1
InChIKey: OELAVMLVPUMGTF-FMFFXOCNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 717.82, ALogP 7.6, HBA 9, HBD 1, PSA 114.86, QED 0.05
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)c(OCCOC)cc23)c1
InChIKey: JBAKNRRHHNECIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 591.66, ALogP 6.27, HBA 9, HBD 1, PSA 101.03, QED 0.1
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)c(OCCOC)cc23)c1
InChIKey: ZQHMMKIWMLTXAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 719.19, ALogP 7.16, HBA 11, HBD 1, PSA 123.03, QED 0.07
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccc(C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)c(OCCOC)cc23)c1
InChIKey: BOCGDIORWNNYOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 712.85, ALogP 8.22, HBA 9, HBD 2, PSA 120.9, QED 0.07
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)c4ccccc4OC(C)=O)c(OCCOC(=O)c4ccccc4OC(C)=O)cc23)c1
InChIKey: VBPAZCMGMOKBLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using tyrosine 4 as substrate by fluorescence analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 689.68, ALogP 5.68, HBA 13, HBD 1, PSA 161.47, QED 0.07
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)c(OCCOC(=O)C(C)c4ccc(CC(C)C)cc4)cc23)c1
InChIKey: HDWFBAWCLYAYAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 741.93, ALogP 9.2, HBA 9, HBD 1, PSA 108.87, QED 0.05
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C/c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)c(OCCOC(=O)CC4=C(C)/C(=C/c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)cc23)c1
InChIKey: PALXYTXSYLZDRR-AGTSVBGFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1042.19
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)c(OCCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)cc23)c1
InChIKey: YCEASOSKIXBBAN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 789.88, ALogP 9.13, HBA 11, HBD 1, PSA 127.33, QED 0.06