lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1)c1ccccc1
InChIKey: LZXLYACBALMEJP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.55, ALogP 5.69, HBA 4, HBD 1, PSA 71.95, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: CVCGBWLRYBCWQT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 409.45, ALogP 3.32, HBA 7, HBD 2, PSA 105.55, QED 0.49
Compound (SMILES): N#Cc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: ROVVFMMVPKOMBY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.43, ALogP 3.24, HBA 6, HBD 2, PSA 86.2, QED 0.73
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Sc2ccccc2)cc1
InChIKey: HIASHEATKNRFJC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 482.61, ALogP 5.14, HBA 8, HBD 2, PSA 86.1, QED 0.36
Compound (SMILES): COc1cc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)cc2c1OCO2
InChIKey: XSUONKWZVREZIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.89, ALogP 4.03, HBA 6, HBD 2, PSA 71.64, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: LHMHFHGDMOGAHU-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.5, ALogP 5.44, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)c1cccc(-c2cccs2)c1
InChIKey: AWAXPOLEGZALIG-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.5, ALogP 5.44, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NMEUKWOOQOHUNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.84, ALogP 5.04, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): N#Cc1cnc2cnc(NCc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NGQDSIIBTBUSAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.85, ALogP 5.65, HBA 5, HBD 2, PSA 73.63, QED 0.45
Compound (SMILES): Cc1ccc(CN2CC[C@H](NC(=O)c3cccc(-c4cccs4)c3)C2)cc1
InChIKey: UPEHPUZOPHDONV-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 376.52, ALogP 4.73, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1
InChIKey: SXVNAXRSGNGEAG-AREMUKBSSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 537.45, ALogP 4.57, HBA 5, HBD 2, PSA 96.67, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@H](O)C3)cc2)c1
InChIKey: SXVNAXRSGNGEAG-SANMLTNESA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 537.45, ALogP 4.57, HBA 5, HBD 2, PSA 96.67, QED 0.44
Compound (SMILES): CC(C)NC(=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DTJGUSJXWUZZHK-RHANQZHGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 537.69, ALogP 6.17, HBA 5, HBD 1, PSA 99.92, QED 0.22
Compound (SMILES): C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CC[C@H](O)C1
InChIKey: KEWLJSVNGHJZNQ-WINIVTDRSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 551.47, ALogP 5.13, HBA 5, HBD 2, PSA 96.67, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2cccc(C(Cc3ccncc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIKey: WKUVVAFTNFZIQC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 463.02, ALogP 8.45, HBA 2, HBD 0, PSA 25.78, QED 0.25
Compound (SMILES): CC(C)c1cc(-c2cccc(C(Cc3cc[n+]([O-])cc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIKey: YPVISLYCIGDNCE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.02, ALogP 7.69, HBA 2, HBD 0, PSA 39.83, QED 0.19
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Oc2ccccc2)cc1
InChIKey: YUYWSKXPXLUJNA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 466.55, ALogP 4.78, HBA 8, HBD 2, PSA 95.33, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1CCN(CC(=O)N(CCc2ccc(-c3cccc(C#N)c3)cc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)C1
InChIKey: GPVBHNJUYAYUAV-MUUNZHRXSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 592.53, ALogP 4.75, HBA 5, HBD 2, PSA 105.54, QED 0.35
Compound (SMILES): CC(C)c1cc(-c2cccc(CC(c3ccncc3)C(C)(C)O)c2)c2ncccc2c1
InChIKey: AGNPWVFAZVESPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.56, ALogP 6.52, HBA 3, HBD 1, PSA 46.01, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1
InChIKey: ZJXFGGIJHFLWBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 326.4, ALogP 4.9, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CCCC3)cc2)c1
InChIKey: CXTHVJCJERWMRE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 549.5, ALogP 6.03, HBA 4, HBD 1, PSA 76.44, QED 0.34
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(/c3ccc(C(C)(C)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: QHEUBKNOJMYNLT-HWIUFGAZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 561.75, ALogP 8.25, HBA 4, HBD 1, PSA 67.26, QED 0.2
Compound (SMILES): C[C@H](Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1)c1ccccc1
InChIKey: OBDVISXWHNTJLP-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human Tpl2 by ELISA
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 417.88, ALogP 6.21, HBA 5, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): C[C@@H](Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1)c1ccccc1
InChIKey: OBDVISXWHNTJLP-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of human Tpl2 by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.88, ALogP 6.21, HBA 5, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[C@@H](O)C3)cc2)c1
InChIKey: BUGRTZMNHWAJRY-MUUNZHRXSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Antagonist activity against human MCH2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 565.5, ALogP 5, HBA 5, HBD 2, PSA 96.67, QED 0.36
Compound (SMILES): Cc1noc(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-QRQIAZFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: BQEBFXOTHOXEOX-LQKURTRISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 509.63, ALogP 6.71, HBA 6, HBD 0, PSA 85.95, QED 0.24
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: SRUGDVLQDNLYGA-CVKSISIWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 471.58, ALogP 6.05, HBA 4, HBD 1, PSA 84.33, QED 0.27
Compound (SMILES): c1ccc2c(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]nc2c1
InChIKey: UIHIQWWXLGHZAK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Functional antagonism of MCH-mediated calcium release by FLIPR using human MCHr1 from neuronal IMR32 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 2, PSA 62.41, QED 0.76
Compound (SMILES): NC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: OWHSAASMRWOHHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 362.82, ALogP 4.73, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CCC1OCCc2c1sc(C(N)=O)c2Cl
InChIKey: CAALEIZWPZRHJM-RBFZIWAESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 488.03, ALogP 5.01, HBA 5, HBD 1, PSA 58.8, QED 0.55
Compound (SMILES): O=C(O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: LGTYWJCIEQTIIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.8, ALogP 5.33, HBA 3, HBD 3, PSA 78.01, QED 0.46
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: WMTFXHFSJAESMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 490.01, ALogP 5.08, HBA 5, HBD 3, PSA 82.28, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JKJRNMWCKRTZJU-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition against rat plasma renin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 675.89, ALogP 3.6, HBA 8, HBD 5, PSA 179.58, QED 0.18
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: SCDOWHQVNDXVPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.94, ALogP 4.92, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc23)c1
InChIKey: VKTAENBLRPMXKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 445.95, ALogP 5.11, HBA 4, HBD 4, PSA 81.84, QED 0.34
Compound (SMILES): CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human recombinant RIPK1 after 4 hrs by ADP-Glo assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
InChIKey: WIKGAEMMNQTUGL-SNVBAGLBSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.71, ALogP 1.91, HBA 2, HBD 2, PSA 65.2, QED 0.82
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5cccc(Cl)c5)nc-4c(O)n32)C(O)O1
InChIKey: KIYMQDSXVHJBPI-JWDIZXQDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 1823 nM (pChEMBL 5.739999771118164)
Descriptors: MW 428.83, ALogP 1.65, HBA 8, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccc(Cl)cc5)nc-4c(O)n32)C(O)O1
InChIKey: UNMDHVZEFHWXPC-JWDIZXQDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 4811 nM (pChEMBL 5.320000171661377)
Descriptors: MW 428.83, ALogP 1.65, HBA 8, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): CC(C)(C)c1cc2nc3n(c(O)c-2n1)[C@H](C(=O)N[C@H]1CC(=O)OC1O)CC3
InChIKey: JFXZWAZFKMNDQZ-IUPUIGEKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 374.4, ALogP 0.62, HBA 8, HBD 3, PSA 126.57, QED 0.66
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(OP(=O)(O)O)c12
InChIKey: IXYYGDKANFIKTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.28, ALogP 1.75, HBA 4, HBD 2, PSA 74.93, QED 0.82
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: HVOYRIYIBILDHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 260.38, ALogP 3.25, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(OP(=O)(O)O)cccc21
InChIKey: NVAOXOUHEUIPDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 340.36, ALogP 3.02, HBA 4, HBD 2, PSA 74.93, QED 0.72
Compound (SMILES): CN(C)CCc1c[nH]c2cc(O)ccc12
InChIKey: WUQMRWPLIMXBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): Cc1[nH]c2cccc(O)c2c1CCN(C)C
InChIKey: HXNGZUVNHQYMKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 218.3, ALogP 2.29, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: BQYPKXDCTROOHB-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells
Measurement: Ki = 3538 nM (pChEMBL 5.449999809265137)
Descriptors: MW 532.04, ALogP 3.75, HBA 6, HBD 1, PSA 114.45, QED 0.5
Compound (SMILES): CN1CCN(CCc2c[nH]c3cccc(O)c23)CC1
InChIKey: OOWKQSMXJCKWOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 259.35, ALogP 1.66, HBA 3, HBD 2, PSA 42.5, QED 0.88
Compound (SMILES): Oc1cccc2[nH]cc(CCN3CCCc4ccccc43)c12
InChIKey: QLWAKNNMOFDNHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition constant against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 1446 nM (pChEMBL 5.840000152587891)
Descriptors: MW 292.38, ALogP 3.87, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): Oc1cccc2[nH]cc(CCN3CCCC3)c12
InChIKey: XASLPZWIPBCAPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.85
Compound (SMILES): CN(C)Cc1c[nH]c2cccc(O)c12
InChIKey: YJJMKVPZBCHYHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition constant against human 5-hydroxytryptamine 2B receptor using [3H]LSD as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 190.25, ALogP 1.94, HBA 2, HBD 2, PSA 39.26, QED 0.76
Compound (SMILES): CN(C)Cc1cn(C)c2cccc(O)c12
InChIKey: QOWUCENJFGRMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 204.27, ALogP 1.95, HBA 3, HBD 1, PSA 28.4, QED 0.81
Compound (SMILES): CN(C)CCCc1c[nH]c2cccc(O)c12
InChIKey: IBSZSSDQXMYZOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 218.3, ALogP 2.37, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CC(Cc1c[nH]c2cccc(O)c12)N(C)C
InChIKey: GRWDWEFPYLWISL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 218.3, ALogP 2.37, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CN(C)CCn1ccc2c(O)cccc21
InChIKey: PKWAUGJGYFZHOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition constant against human 5-hydroxytryptamine 2C receptor [INI isoforms] using [3H]mesulergine as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 2182 nM (pChEMBL 5.659999847412109)
Descriptors: MW 204.27, ALogP 1.91, HBA 3, HBD 1, PSA 28.4, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2C receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.25, ALogP 1.74, HBA 3, HBD 3, PSA 85.79, QED 0.73
Compound (SMILES): CN(C)CC1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-YAAHMLIESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory concentration against dopamine transporter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4ccccc4c(=O)n32)C(O)O1
InChIKey: LVJUUYJFOYHIFM-LFVMAQABSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.31, ALogP -0.37, HBA 7, HBD 2, PSA 110.52, QED 0.73
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccccc5)nc-4c(O)n32)C(O)O1
InChIKey: LJBIIMVXITTZEH-JWDIZXQDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 3046 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.39, ALogP 0.99, HBA 8, HBD 3, PSA 126.57, QED 0.57
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccccc5Cl)nc-4c(O)n32)C(O)O1
InChIKey: AFVSWIIKNZNPMC-JWDIZXQDSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity towards CASP8 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.83, ALogP 1.65, HBA 8, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: XMYBCDHWKUBJDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 357.88, ALogP 4.29, HBA 3, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): NC1(C(=O)O)CC2ON=C(C(=O)O)C2C1
InChIKey: NTVFQKSMRLANLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Binding affinity for mGluR1 receptor expressed in CHO cells
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 214.18, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54
Compound (SMILES): O=C(O)Cc1ccc2c(c1)/C(=C\CN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIKey: PPABRKQHBMJESP-VYYCAZPPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition constant against histamine H1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.58, ALogP 5.59, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCC2
InChIKey: WQLXYQSKSGEIPU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibitory concentration against angiotensin II receptor, type 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 680.87, ALogP 7.29, HBA 8, HBD 1, PSA 112.41, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OHOWSYIKESXDMN-WMQZXSDYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity against human orexin 2 receptor; EC50; nM
Measurement: EC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 2899.39
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(N)=O
InChIKey: OUJSALASYUKUMI-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional bioactivity against delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 554.65, ALogP 1.98, HBA 7, HBD 4, PSA 156.57, QED 0.26
Compound (SMILES): CC(C)CN1CCc2c(sc3nc(N(C)C)oc(=O)c23)C1
InChIKey: NYFSCSHFDXTEPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 307.42, ALogP 2.33, HBA 6, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): CN(C)c1nc2sc3c(c2c(=O)o1)CCN(Cc1ccccc1)C3
InChIKey: BXEWHWSBDCZQEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity AChE from Electrophorus electricus using ATCh substrate and DTNB by spectrophotometry
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.44, ALogP 2.87, HBA 6, HBD 0, PSA 49.58, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: ZZFIFEVVRSMBSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.6, ALogP 4.6, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against electrically evoked contractions of in mouse vas deferens (MVD)
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibitory activity against recombinant human SIRT3 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O
InChIKey: KQWPYXBWZWLRMZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibitory activity against recombinant human SIRT3 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.29, ALogP 2.38, HBA 1, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccccc21
InChIKey: YMLOFDJHJSQCSN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibitory activity against recombinant human SIRT3 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 2.07, HBA 1, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine cerebral cortex after 60 mins
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)c1nc2c(O)nc3ccccc3n2n1
InChIKey: HFFLVEUMMZNPPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from cloned human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 319.32, ALogP 1.91, HBA 6, HBD 2, PSA 92.41, QED 0.6
Compound (SMILES): CCCc1c(OCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: CFOAONDBPOFVJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 462.42, ALogP 5.3, HBA 6, HBD 1, PSA 86.72, QED 0.34
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-WRJDECPYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p-(2-carboxyethyl)phenylethylamino]-5-N-ethylcarboxamidoadenosine from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibitory activity against PDGFRalpha
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: GVSXYCPBNPXKCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3ccccc3)c1C2
InChIKey: RWKBPANRHRUTJW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Antiproliferative activity against PDGF-BB stimulated HCASMC
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC(=O)O
InChIKey: RVMCEJFTWDWACY-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional bioactivity against delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 555.64, ALogP 2.58, HBA 7, HBD 4, PSA 150.78, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1C
InChIKey: SMTPLKRKLRVDQP-IGKIAQTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional bioactivity against delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.07244 nM (pChEMBL 10.140000343322754)
Descriptors: MW 511.63, ALogP 3.04, HBA 6, HBD 3, PSA 113.48, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1Cc1ccccc1
InChIKey: BJHRGIVVJRVBQV-DITALETJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional bioactivity against delta opioid receptor in mouse vas deferens
Measurement: Kd = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.72, ALogP 4.55, HBA 6, HBD 3, PSA 113.48, QED 0.25
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: MHHOOEQCZIIIGO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.82, ALogP 4.11, HBA 1, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: KWLHEFQPHANDGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.75, ALogP 3.8, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): NC(=O)CNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ZAAGFGBXXRJPBY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.77, ALogP 1.84, HBA 2, HBD 3, PSA 87.98, QED 0.81
Compound (SMILES): C=CCn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIKey: UZQBGPGDTHZZAU-WNJJXGMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional bioactivity against delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 537.66, ALogP 3.68, HBA 6, HBD 3, PSA 113.48, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC1CC1
InChIKey: YDJKLKDDLXZINK-FIBWVYCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional bioactivity against delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 551.69, ALogP 3.91, HBA 6, HBD 3, PSA 113.48, QED 0.31
Compound (SMILES): CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2c(C(F)(F)F)noc12
InChIKey: KIWYETLFYLUZPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 1819 nM (pChEMBL 5.739999771118164)
Descriptors: MW 476.45, ALogP 5.69, HBA 6, HBD 1, PSA 86.72, QED 0.3
Compound (SMILES): CCCc1c(OCCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: WXKOPFMVUMNDBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.48, ALogP 6.08, HBA 6, HBD 1, PSA 86.72, QED 0.26
Compound (SMILES): CCCc1c(OCCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: CTQAHDQWGGICBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 490.48, ALogP 6.08, HBA 6, HBD 1, PSA 86.72, QED 0.26
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCC(C)CC1
InChIKey: SOIXVSZRQJTOLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 5-(Dimethylamino)-2-{6-[(5-(4-(4-methylpiperidin-1-yl)butyl)naphthalen-2-yl)oxy]hexyl}isoindole-1,3-dione from sigma 1 receptor (unknown origin) expressed in MCF7 cells after 75 mins by flow cytometry
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4C5CCC4CC5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ITCAHRKJDUXOHO-WGJBVEHFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor in CHO cells
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1
InChIKey: HEJUEEXYUQOATI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 5-(Dimethylamino)-2-{6-[(5-(4-(4-methylpiperidin-1-yl)butyl)naphthalen-2-yl)oxy]hexyl}isoindole-1,3-dione from sigma 1 receptor (unknown origin) expressed in MCF7 cells after 75 mins by flow cytometry
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JLCLIYUCWWGCAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): COc1ccc2c(c1)-c1n[nH]c(Nc3ccccc3)c1C2
InChIKey: NUQUNCWBUDTVNX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.33, ALogP 3.73, HBA 3, HBD 2, PSA 49.94, QED 0.6
Compound (SMILES): COc1cccc2c1Cc1c-2n[nH]c1Nc1ccccc1
InChIKey: UNYRTXMDRYRVPN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.33, ALogP 3.73, HBA 3, HBD 2, PSA 49.94, QED 0.6
Compound (SMILES): CN1CCN(C(=O)c2nc3ccccc3[nH]2)CC1
InChIKey: KCVXUVKSHFDJIV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 244.3, ALogP 0.95, HBA 3, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)coc12
InChIKey: CRYGGVRSHOUCTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 483.56, ALogP 6.94, HBA 5, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)oc12
InChIKey: VOVWQZRQUGCZRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Functional activity at human PPAR alpha in Huh7 cells by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.56, ALogP 6.94, HBA 5, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): Cc1ccc2[nH]c(-c3cnc4ccccc4n3)nc2c1
InChIKey: XXHWDLYNXSLQLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.3, ALogP 3.48, HBA 3, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Clc1ccc2[nH]c(-c3cnc4ccccc4n3)nc2c1
InChIKey: SOUPHJBGFDZRAD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.72, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Oc1c2nnnc-2nc2n1CCCS2
InChIKey: LNQJVVYFGQLYSU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 209.23, ALogP 0.37, HBA 7, HBD 1, PSA 76.72, QED 0.63
Compound (SMILES): Oc1c2nnnc-2nc2sccn12
InChIKey: QSDKOQXQNUDLSA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 193.19, ALogP 0.39, HBA 7, HBD 1, PSA 76.2, QED 0.56
Compound (SMILES): c1c[nH]c2nc(-c3cnc4ccccc4n3)nc-2c1
InChIKey: YDZKEBIUBYPARC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.26, ALogP 2.52, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): c1ccc2nc(-c3nc4cc[nH]cc-4n3)cnc2c1
InChIKey: GMXBOZYDWSCWAQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 247.26, ALogP 2.52, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): c1ccc2nc(-c3nc4c[nH]cnc-4n3)cnc2c1
InChIKey: DRJOIBKINSQDPR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 248.25, ALogP 1.91, HBA 5, HBD 1, PSA 80.24, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O
InChIKey: ISAXMIHTBIYNTG-MOUGKTGYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity for VEGF by BIAcore solution affinity assay
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 961.87, ALogP -10.72, HBA 27, HBD 17, PSA 445.08, QED 0.07
Compound (SMILES): Cc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: HQNVISKJTIKRQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 260.3, ALogP 3.48, HBA 3, HBD 1, PSA 54.46, QED 0.57