lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: SWBBNWYFIHQGLU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): Cc1nn(-c2ccccn2)c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: AUHYFUJMJOAHEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.53, ALogP 4, HBA 6, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1cccc(-n2nc(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)cc2=O)n1
InChIKey: YOBFYQPQJKTEBG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.55, ALogP 4.31, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): Cc1cccnc1-n1nc(C)c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)cc1=O
InChIKey: UAQXYECCPVCICP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.55, ALogP 4.31, HBA 6, HBD 0, PSA 60.25, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1cc(O)c2cccc(O)c2n1
InChIKey: WCONAUUNWGJNIE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant N-terminus hexahistidine-tagged human lipoprotein-associated phospholipase A2 expressed in Escherichia coli using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2cc(O)c3cccc(O)c3n2)c1
InChIKey: WPPSNVOVOIZXPP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant N-terminus hexahistidine-tagged, TAMRA-tagged human lipoprotein-associated phospholipase A2 expressed in Escherichia coli using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by fluorescence analysis in presence of 20 uM ZnCl2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(O)c2cccc(O)c2n1
InChIKey: YBJCWALRBRHWOB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant N-terminus hexahistidine-tagged, TAMRA-tagged human lipoprotein-associated phospholipase A2 expressed in Escherichia coli using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by fluorescence analysis in presence of 20 uM ZnCl2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1
InChIKey: PZOZZJJKMXVPQP-DJCPXJLLSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.46, ALogP 5.36, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: DPYHMCSSQYPNQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 447.51, ALogP 5.1, HBA 5, HBD 1, PSA 81.7, QED 0.42
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIKey: BHPWHRPVZOWBAN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.47, ALogP 3.59, HBA 5, HBD 2, PSA 83.8, QED 0.74
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CC1CCOCC1
InChIKey: NHRWVYXOCMJUIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.41, ALogP 2, HBA 7, HBD 2, PSA 114.37, QED 0.56
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc(-c4ncc[nH]4)cc3)nc2n1CC1CCOCC1
InChIKey: VLUCNOXWTUFPBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated Akt phosphorylation in human PC3 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.42, ALogP 2.6, HBA 6, HBD 2, PSA 101.48, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc(F)c2)cc1
InChIKey: GYEJLGYIYGYRSN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 474.6, ALogP 6.54, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccn2)cc1
InChIKey: HYHLRMXRROJIRV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 457.59, ALogP 5.8, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccnc2)cc1
InChIKey: UJKDKDBDMKMBRK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.59, ALogP 5.8, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCN(C)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2NC(C)=O)cc1
InChIKey: YXXTUTAADKSONB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 499.63, ALogP 5.97, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc(NC(C)=O)c2)cc1
InChIKey: ZESALACGSZAQTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 513.66, ALogP 6.36, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(C)=O)cc2)cc1
InChIKey: FAQVYBZKVQCYIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.66, ALogP 6.36, HBA 3, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccccc2NC(=O)OC)cc1
InChIKey: LWMAAIUDRQICHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 529.66, ALogP 6.58, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2cccc(NC(=O)OC)c2)cc1
InChIKey: MGFCEPMRHAQAGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.66, ALogP 6.58, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(=O)OC)cc2)cc1
InChIKey: QAOGVKCUBLBWDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 529.66, ALogP 6.58, HBA 4, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(O)c2cccc(O)c2n1
InChIKey: ZRKDAJHREHDDBO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant N-terminus hexahistidine-tagged, TAMRA-tagged human lipoprotein-associated phospholipase A2 expressed in Escherichia coli using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by fluorescence analysis in presence of 20 uM ZnCl2
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 316.26, ALogP 3.18, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(O)c2cccc(O)c2n1
InChIKey: CUKGKGFZDIDAJR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant N-terminus hexahistidine-tagged, TAMRA-tagged human lipoprotein-associated phospholipase A2 expressed in Escherichia coli using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by fluorescence analysis in presence of 20 uM ZnCl2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 316.26, ALogP 3.18, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1cc(O)c2cccc(O)c2n1
InChIKey: KXTICVBWMNMKMM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant N-terminus hexahistidine-tagged, TAMRA-tagged human lipoprotein-associated phospholipase A2 expressed in Escherichia coli using 2-thio-PAF as substrate preincubated for 20 mins measured 1 hr post substrate addition by fluorescence analysis in presence of 20 uM ZnCl2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 286.33, ALogP 2.71, HBA 4, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): COc1c(Br)c(Br)c(CC2CCCCC2=O)c(Br)c1OC
InChIKey: SYDTZDJUBISFCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 485.01, ALogP 5.29, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): COc1cc(CC2CCCCC2=O)c(Br)c(Br)c1OC
InChIKey: NIFMHYLFHZVFHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 406.11, ALogP 4.53, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): COc1cc(CC2CCCCC2=O)cc(Br)c1OC
InChIKey: LOVSSYPMOZUFIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.22, ALogP 3.77, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): COc1cc(CC2CCCCC2O)cc(Br)c1OC
InChIKey: IDQRGCHJUZGJGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 329.23, ALogP 3.56, HBA 3, HBD 1, PSA 38.69, QED 0.92
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-RLAPIPATSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in human MES-23.5 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-AIZNXBIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5-HT2C receptor by radioligand displacement assay
Measurement: Ki = 2434 nM (pChEMBL 5.610000133514404)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
InChIKey: TUSPVTWVRDALHT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.9, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PXQSRAWVKJTJBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5-HT2C receptor by radioligand displacement assay
Measurement: Ki = 2529 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.94, ALogP 5.17, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Fc1ccc(OCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: NLEQSFUEJXECJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 362.88, ALogP 4.46, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]ncc4c3)nc2n1CC1CCCCC1
InChIKey: XXHQSBYZXVKKML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.41, ALogP 3.24, HBA 5, HBD 2, PSA 92.25, QED 0.59
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CC[18F])CC2)C(=O)N1
InChIKey: BRXGWWVUCIZYMM-VNRZBHCFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.45, ALogP 1.63, HBA 6, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(c3cccc(F)n3)CC2)C(=O)N1
InChIKey: HSQOMGXZKXTHEM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.48, ALogP 2.4, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCNC(=O)c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: BCOFTFDFNHXYGF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 677.73, ALogP 2.28, HBA 10, HBD 3, PSA 147.77, QED 0.14
Compound (SMILES): O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCF)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: APJIPTNFOKEMIQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 570.58, ALogP 1.44, HBA 11, HBD 3, PSA 154.93, QED 0.16
Compound (SMILES): O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: LEIFVUOVYOUZFH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 663.66, ALogP 2.08, HBA 13, HBD 3, PSA 177.05, QED 0.08
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIKey: HSWKOBISGMUSTR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 683.74, ALogP 1.49, HBA 13, HBD 2, PSA 158.61, QED 0.13
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCF)nn3)CC2)C(=O)N1
InChIKey: GGMOCOYDYRCVAH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 859.95, ALogP 1.55, HBA 17, HBD 2, PSA 195.53, QED 0.07
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIKey: LWNWGJXWKYGLPU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 908.98, ALogP 2.18, HBA 18, HBD 2, PSA 208.42, QED 0.04
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(COC(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIKey: SVUOUTRIPGSFHF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 759.79, ALogP 2.5, HBA 14, HBD 2, PSA 175.68, QED 0.08
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChIKey: FNHKPVJBJVTLMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.82, ALogP 5.69, HBA 4, HBD 3, PSA 92.35, QED 0.41
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2ccc(Oc3ccnc(-c4cnc(C(F)(F)F)[nH]4)c3)cc21
InChIKey: HRCJMYWMDPFSHS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): COc1cc(CC2CCCCC2O)c(Br)c(Br)c1OC
InChIKey: FQNQZQJJUNTVIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.13, ALogP 4.32, HBA 3, HBD 1, PSA 38.69, QED 0.81
Compound (SMILES): COc1cc(CC2CCCCC2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC
InChIKey: XRIPWOSGXFVJPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 602.23, ALogP 6, HBA 8, HBD 0, PSA 131.04, QED 0.2
Compound (SMILES): COc1c(Br)c(Br)c(CO)c(Br)c1OC
InChIKey: VUMVVGRIGBOUHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 34560 nM (pChEMBL 4.460000038146973)
Descriptors: MW 404.88, ALogP 3.48, HBA 3, HBD 1, PSA 38.69, QED 0.78
Compound (SMILES): CC1CCCCC1O
InChIKey: NDVWOBYBJYUSMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 114.19, ALogP 1.56, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): CCCC1CCCCC1O
InChIKey: VZBNUCDUQJCIDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 142.24, ALogP 2.34, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC1CCCCC1=O
InChIKey: LFSAPCRASZRSKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 112.17, ALogP 1.77, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1Br
InChIKey: YSFGGXNLZUSHHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 236.09, ALogP 1.1, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: ZWPODSUQWXAZNC-PMOLBWCYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.48, ALogP 4.52, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-AERCQKQUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): c1ccc(CCN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: KEGNCHJKYCGHJN-UQWUFBTJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.6, ALogP 6.13, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: PJSJQZZEIMTJHQ-UXXLAEJSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.64, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(F)F)c2c1
InChIKey: UTLRQLQDJLNKNY-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 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 279.29, ALogP 2.77, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Fc1ccc(CCCCN2CCCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FVMDOYQNOWAVCQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 360.9, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Clc1ccc(N2CCCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: UNTNFKPMHAXOEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5-HT2C receptor by radioligand displacement assay
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.99, ALogP 5.48, HBA 4, HBD 0, PSA 19.37, QED 0.51
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3nc4ccccc4s3)CC2)cc1
InChIKey: OUSOPIMSKOMYQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in human MES-23.5
Measurement: Ki = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 385.96, ALogP 5.09, HBA 4, HBD 0, PSA 19.37, QED 0.61
Compound (SMILES): O=C(CCCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: QLTASWSCCMMISJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5-HT2C receptor by radioligand displacement assay
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 428, ALogP 5.52, HBA 5, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: RWCQKGYXYLNOEC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]cnc4c3)nc2n1CC1CCCCC1
InChIKey: ARAFZLNEXXVYMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 3.24, HBA 5, HBD 2, PSA 92.25, QED 0.59
Compound (SMILES): Nc1nc2cc(-c3cnc4[nH]c(=O)n(CC5CCCCC5)c4n3)ccc2[nH]1
InChIKey: ODYHYESAEXHYRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated Akt phosphorylation in human PC3 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 363.43, ALogP 2.83, HBA 6, HBD 3, PSA 118.27, QED 0.52
Compound (SMILES): CNc1nc2cc(-c3cnc4[nH]c(=O)n(CC5CCOCC5)c4n3)ccc2[nH]1
InChIKey: WNCXJXHENRZPRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.42, ALogP 2.13, HBA 7, HBD 3, PSA 113.51, QED 0.5
Compound (SMILES): O=c1[nH]c2ncc(-c3ccc4[nH]ccc4c3)nc2n1CC1CCOCC1
InChIKey: JPMOMDVUKVSFMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated S6 phosphorylation in human PC3 cells
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.39, ALogP 2.69, HBA 5, HBD 2, PSA 88.59, QED 0.6
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CNS(=O)(=O)c4ccc(F)cc4)nn3)CC2)C(=O)N1
InChIKey: RWOLXJOULAGHOB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 794.86, ALogP 1.62, HBA 14, HBD 3, PSA 195.55, QED 0.09
Compound (SMILES): CN(Cc1cn(CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)nn1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JZIODDCGNMBMLB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 808.89, ALogP 1.96, HBA 14, HBD 2, PSA 186.76, QED 0.1
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCN(CCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)CC2)C(=O)N1
InChIKey: PTJXSKQZLWNDNB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins measured after 10 mins by fluorescence analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 774.85, ALogP 2.94, HBA 14, HBD 2, PSA 171.5, QED 0.07
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Cl)s1
InChIKey: AVTCVDNKJUAPEM-SOFGYWHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B expressed in Escherichia coli BL21 DE3 using p-nitrophenyl phosphate as substrate measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.79, ALogP 5.45, HBA 2, HBD 0, PSA 17.07, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4)n(C4CCCC4)c3n2)cc1
InChIKey: XROXTBFBPYWNOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.49, ALogP 5.44, HBA 7, HBD 2, PSA 76.89, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIKey: IMFVPVKPQOQCBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.48, ALogP 5.58, HBA 7, HBD 2, PSA 76.89, QED 0.43
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4Cl)n(C4CCCC4)c3n2)cc1
InChIKey: GHNFBAGHBLQXTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 6.09, HBA 7, HBD 2, PSA 76.89, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)cc1
InChIKey: JSGWWFGFBLUWSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.47, ALogP 5.72, HBA 7, HBD 2, PSA 76.89, QED 0.4
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)cc1
InChIKey: VQAHFLPDFJAHTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.47, ALogP 5.72, HBA 7, HBD 2, PSA 76.89, QED 0.4
Compound (SMILES): CNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: LYMPHEWUZFSXGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 326.38, ALogP 3.87, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): CCNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: YPXNJMUSTWLKRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 340.41, ALogP 4.26, HBA 6, HBD 2, PSA 67.66, QED 0.73
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: KEJPODFMUKBEAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 354.43, ALogP 4.64, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): Fc1ccccc1Nc1nc2cnc(NC3CCCCC3)nc2n1C1CCCC1
InChIKey: NGFCRLVABQTLPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.5, ALogP 5.57, HBA 6, HBD 2, PSA 67.66, QED 0.59
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: YVQKIQSJMFGJEG-KOMQPUFPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.5, ALogP 4.54, HBA 7, HBD 3, PSA 87.89, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: ORAWIJDEGBHDCO-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.51, ALogP 4.51, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(OC)cc3)nc21
InChIKey: QIQWHUHEIKULHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 378.41, ALogP 4.48, HBA 7, HBD 2, PSA 76.89, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C(C)C)c3n2)cc1
InChIKey: QVEWXFMWNGGSAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 392.44, ALogP 5.04, HBA 7, HBD 2, PSA 76.89, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCCC4)c3n2)cc1
InChIKey: IPXACKINLSGATE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 432.5, ALogP 5.97, HBA 7, HBD 2, PSA 76.89, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(-c4ccccc4)c3n2)cc1
InChIKey: CCMGXJGEWZSKPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 426.46, ALogP 5.45, HBA 7, HBD 2, PSA 76.89, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@H](N)CC4)c3n2)cc1
InChIKey: RHLSCLBSPZIGFS-JCNLHEQBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.52, ALogP 4.9, HBA 8, HBD 3, PSA 102.91, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](O)CC4)c3n2)cc1
InChIKey: LRVSISWQSCNQKL-CALCHBBNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 448.5, ALogP 4.94, HBA 8, HBD 3, PSA 97.12, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)cc1
InChIKey: QXNPNLLIZGVUPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of full length Hexa-His-tagged JNK3 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.48, ALogP 4.81, HBA 8, HBD 2, PSA 86.12, QED 0.45
Compound (SMILES): CN(CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: IRAAJHYKQDFNFO-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of Src-1 by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.4, ALogP 3.92, HBA 6, HBD 1, PSA 85.03, QED 0.51
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4c(Cl)cccc4Cl)cc3)c2s1
InChIKey: GVRKTUGZYSOYMQ-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4Cl)c3)c2s1
InChIKey: FSADUXJHZQYIQE-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.05, ALogP 4.15, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: HIBBORWAHJKGBI-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1
InChIKey: KVPZYDQQJGCISF-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): COc1ccccc1CCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PIQKJCGMILEGLT-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YOCAICFOALLBEO-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4)cc3)c2s1
InChIKey: IYDIXGIHBUITOM-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 463.6, ALogP 3.49, HBA 6, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: RZSANBVXVBZRFN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: FVIPKDVNUOEKRA-ZWCUEREDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 by monocyte transmigration assay in pesence of 0.5% BSA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 595.64, ALogP 2.76, HBA 6, HBD 4, PSA 150.7, QED 0.37
Compound (SMILES): Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)c[nH]c12
InChIKey: RZAFGCJAAYEIMV-VWLOTQADSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): Cc1cccc2c(CCNCc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)cc3)c[nH]c12
InChIKey: HRIMLSKWGJERPD-VWLOTQADSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1
InChIKey: WWEHZPFFGZLBOV-QFIPXVFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccn4)cc3)c2s1
InChIKey: LKTUCRCSDXSENT-QFIPXVFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3CNCCc3ccccc3F)c2s1
InChIKey: XXPNWYXHQVWMTB-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): CC(CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
InChIKey: ZLXIUIBLWYKVOG-LUTIACGYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 477.63, ALogP 4.05, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1
InChIKey: GVJALQHQZPOADA-DEOSSOPVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.63, ALogP 3.88, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccn4)c3)c2s1
InChIKey: IUPSVOSSHSTCNC-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.62, ALogP 3.28, HBA 7, HBD 5, PSA 110.27, QED 0.2
Compound (SMILES): COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKCKAMBPNXKGHL-QFIPXVFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-QFIPXVFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1
InChIKey: PVJNMWAQIUNUKH-QFIPXVFZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.02, ALogP 4.1, HBA 6, HBD 5, PSA 97.38, QED 0.22