lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1
InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 190.2, ALogP 2.19, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): OCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: NDENTZARMCMWHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 341.8, ALogP 3.34, HBA 6, HBD 3, PSA 82.96, QED 0.64
Compound (SMILES): CN(C)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: SEYTYFBRYYSXAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.9, ALogP 4.3, HBA 6, HBD 2, PSA 65.97, QED 0.57
Compound (SMILES): Cc1c(Cl)ccc2c1N1CCNC[C@@H]1C2
InChIKey: PRMDFIDXMNQOIN-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 222.72, ALogP 1.98, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(F)c3)n2)c1
InChIKey: CEOOKKDARWYWCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.37, ALogP 3.22, HBA 6, HBD 3, PSA 82.96, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: GSVJXYKZMGNFFX-ZYHUDNBSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 202.3, ALogP 1.72, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): CN(C)CCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIKey: RAQKPYIMZIZVPO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.66, ALogP 6.26, HBA 5, HBD 1, PSA 49.74, QED 0.19
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCN4CCCCC4)c3)n2)c1
InChIKey: SQOMHHDPYUXRBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.96, ALogP 5.22, HBA 6, HBD 2, PSA 65.97, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)cc2)oc2cc(O)cc(O)c12
InChIKey: NNPGECDACGBKDH-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibition of rat cloned sPLA2-1B expressed in HEK293 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.46, ALogP 5.55, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1
InChIKey: IRNVMUQZQDLZAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of mitogen-activated protein kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
InChIKey: ZFLJHSQHILSNCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.5, ALogP 3.68, HBA 7, HBD 3, PSA 90.99, QED 0.61
Compound (SMILES): COCCC(=O)Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: FJUNBZBUUOJZKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.84, ALogP 3.91, HBA 6, HBD 2, PSA 89.03, QED 0.64
Compound (SMILES): O=C(O)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UVRBDUNZSLJHHW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 383.84, ALogP 4.21, HBA 6, HBD 3, PSA 100.03, QED 0.5
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): Clc1ccc(Nc2cncc(-c3cncc(NCCCc4ccncc4)c3)n2)cc1Cl
InChIKey: WDJAMFCUZITORN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 451.36, ALogP 6.03, HBA 6, HBD 2, PSA 75.62, QED 0.32
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C(F)(F)F)cc3N21
InChIKey: YKTTWLUBVRMVLB-LDYMZIIASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 256.27, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): NCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIKey: BWXQCLKEXFOZQZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.58, ALogP 5.26, HBA 5, HBD 2, PSA 72.52, QED 0.33
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccc(Cl)cc23)nnc1-c1ccc2ccccc2n1
InChIKey: JZSSOKLDWIJDBZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 477.04, ALogP 5.7, HBA 6, HBD 2, PSA 85.41, QED 0.21
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1nnn2CC(C)(C)C
InChIKey: SKAZIBNTPHMTSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 expressed in HEK293 cells done for 1 hr at 30 degree C
Measurement: EC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.59, ALogP 4.85, HBA 8, HBD 1, PSA 103.63, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(CC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: SATJHFZSRQFUNZ-YBRNAJCASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 775.9, ALogP 5.88, HBA 8, HBD 4, PSA 191.19, QED 0.08
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(C(F)(F)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: HNWFPZYXKCEGGS-NPHZLWFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 811.88, ALogP 6.43, HBA 8, HBD 4, PSA 191.19, QED 0.07
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OC(F)(F)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: AADVGRCQGZZZNH-NPHZLWFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 827.88, ALogP 6.31, HBA 9, HBD 4, PSA 200.42, QED 0.07
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)COc1cccc2ccccc12)C(N)=O
InChIKey: CWPUXSRJUHVBRL-ZMAQEQNXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 753.85, ALogP 4.52, HBA 9, HBD 4, PSA 200.42, QED 0.08
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)COc1ccc2ccccc2c1)C(N)=O
InChIKey: LPNUGSFYTATYOO-GRGGVALCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 753.85, ALogP 4.52, HBA 9, HBD 4, PSA 200.42, QED 0.08
Compound (SMILES): c1ccc(Sc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: NFXCEGOWTIZWIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.44, ALogP 4.2, HBA 5, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(O)O
InChIKey: BVQJQTMSTANITJ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 278.37, ALogP 4.87, HBA 1, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): Cc1cccc2c1N1[C@@H](CNC[C@H]1C)C2
InChIKey: OTCYUUXMBOVVSQ-ZYHUDNBSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 202.3, ALogP 1.72, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): Cn1cnc2c(NC3CCCCCC3)nc(Nc3ccccc3)nc21
InChIKey: HXXOYJATCRBRHE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 336.44, ALogP 4.24, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: HSMUPNYJCMYKJH-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.49, ALogP 4.15, HBA 4, HBD 4, PSA 133.16, QED 0.18
Compound (SMILES): CC/C=C/CCCCCCCCOP(=O)(O)O
InChIKey: FSJUVXSBVQARLY-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 264.3, ALogP 3.79, HBA 2, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CCCC/C=C/CCCCCCCCOP(=O)(O)O
InChIKey: UNBFYEIEMBSWCK-AATRIKPKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: DJAHLZXHKVPSHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 297.75, ALogP 3.52, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CN(C)c1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: ADHPIOBOQMGIPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.46, ALogP 3.91, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC/C=C/CCCCCCCCOP(O)(O)=S
InChIKey: WIHXFYRABDDREX-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 280.37, ALogP 3.91, HBA 2, HBD 2, PSA 49.69, QED 0.34
Compound (SMILES): Cc1ccc2c(c1C)N1[C@@H](CNC[C@H]1C)C2
InChIKey: NGNJCNYNDBMXSG-ZWNOBZJWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 216.33, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CN(C)CCNC(=O)c1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: JOOCYOYATLAZKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.88, ALogP 3.23, HBA 6, HBD 2, PSA 83.04, QED 0.64
Compound (SMILES): CCCC/C=C/CCCCCCCCOP(O)(O)=S
InChIKey: JIUMNBPJJCCLAG-AATRIKPKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 308.42, ALogP 4.69, HBA 2, HBD 2, PSA 49.69, QED 0.29
Compound (SMILES): CCc1ccc(-c2nnc(SCCc3c[nH]c4ccccc34)n2CCCCN)cc1
InChIKey: YKFZRNVBSDILEH-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.6, ALogP 5.06, HBA 5, HBD 2, PSA 72.52, QED 0.28
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cncn4)c3)n2)c1
InChIKey: QGAMKOCDVQJIEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of mitogen-activated protein kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.88, ALogP 4.03, HBA 8, HBD 2, PSA 93.44, QED 0.43
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3ccccc3Cl)n2)c1
InChIKey: OQNHOXSUGWCWDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): Clc1ccc2c(c1)N1CCNCC1C2
InChIKey: UONHLVCQYSKINY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 208.69, ALogP 1.67, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at wild type human TGR5 expressed in HEK293 cells assessed as rise in intracellular cAMP level incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): CCCCCCCCCCOP(=O)(O)O
InChIKey: SCIGVHCNNXTQDB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 238.26, ALogP 3.24, HBA 2, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): OCCCNc1cnc(F)c(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: CWLYLDIPBOBIFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.82, ALogP 3.87, HBA 6, HBD 3, PSA 82.96, QED 0.43
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCN4CCOCC4)c3)n2)c1
InChIKey: ILIYEHQBHWMGTJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 424.94, ALogP 4.07, HBA 7, HBD 2, PSA 75.2, QED 0.53
Compound (SMILES): Cc1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: RTIAXUYLACAMGU-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 358.78, ALogP 3.89, HBA 5, HBD 3, PSA 87.6, QED 0.65
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cc2ccccc2s1
InChIKey: AZJHEXSDTVCQFF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 447.63, ALogP 5.71, HBA 6, HBD 2, PSA 72.52, QED 0.22
Compound (SMILES): Cc1c(Cl)ccc2c1N1[C@H](CNC[C@H]1C)C2
InChIKey: SZWVUASESVZMCY-KCJUWKMLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 236.75, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: YNDYKPRNFWPPFU-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.49, ALogP 4.48, HBA 5, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): CC/C=C/CCCCCCCCCCOP(=O)(O)O
InChIKey: VKPRWVOYFUXFAT-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): c1ccc(Nc2nc3ncnc-3c(NC3CCCCCCC3)[nH]2)cc1
InChIKey: MSEVQUIRSAPIPS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]-DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.44, ALogP 4.57, HBA 5, HBD 3, PSA 78.52, QED 0.65
Compound (SMILES): Cc1cccc2c(C(=O)C(C)(C)CSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: KUBQRJPRVKMHHM-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 512.68, ALogP 6.02, HBA 7, HBD 2, PSA 102.48, QED 0.13
Compound (SMILES): c1ccc(Oc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: OGCQBCHLFMBCCE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.84, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): Oc1cc(O)c(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)cc1Cl
InChIKey: VCOQUJZTHUQIBZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.75, ALogP 3.58, HBA 5, HBD 3, PSA 87.6, QED 0.66
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCCc4ccncc4)c3)n2)c1
InChIKey: BQEIJKOXORSBIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.94, ALogP 5.77, HBA 6, HBD 2, PSA 75.62, QED 0.33
Compound (SMILES): Cc1c(Cl)ccc2c1N1CCNC[C@H]1C2
InChIKey: PRMDFIDXMNQOIN-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 222.72, ALogP 1.98, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Clc1ccc(Nc2cncc(-c3cncc(NCCCc4ccncc4)c3)n2)cc1
InChIKey: YKNBMORIVLLGGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCN4CCNCC4)c3)n2)c1
InChIKey: DERTUZZNGDWMOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 423.95, ALogP 3.64, HBA 7, HBD 3, PSA 78, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor kappa1 expressed in CHO cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CCCCCCCCCCCCP(=O)(O)O
InChIKey: SVMUEEINWGBIPD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 250.32, ALogP 4.09, HBA 1, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(CO)cc3N21
InChIKey: PLKQFDHSUAGPKA-BXKDBHETSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 218.3, ALogP 0.9, HBA 3, HBD 2, PSA 35.5, QED 0.73
Compound (SMILES): COCC(=O)Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: JJEKRZADDFLKDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.81, ALogP 3.52, HBA 6, HBD 2, PSA 89.03, QED 0.69
Compound (SMILES): Nc1ncc(NCCCO)cc1-c1cncc(Nc2cccc(Cl)c2)n1
InChIKey: HWMHBHCITCJTIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 370.84, ALogP 3.31, HBA 7, HBD 4, PSA 108.98, QED 0.47
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: JKLLSMKXEMXBDA-BAKTURSRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against human PTP1B expressed in Escherichia coli BL21 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 791.9, ALogP 5.72, HBA 9, HBD 4, PSA 200.42, QED 0.08
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: MBDSUZSCJLRKPC-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity for Lysophosphatidic acid receptor 1 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 504.45, ALogP 4.39, HBA 8, HBD 3, PSA 165.89, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: HCYMVUMFVDONQB-YTTGMZPUSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 603.78, ALogP 8.66, HBA 4, HBD 3, PSA 105.09, QED 0.08
Compound (SMILES): CN(C)CCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: XTEWWTLBXKFYCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of mitogen-activated protein kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.87, ALogP 3.91, HBA 6, HBD 2, PSA 65.97, QED 0.66
Compound (SMILES): c1ccc(Nc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: FDFMDLSSHFEJOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 308.39, ALogP 3.79, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C=CCCCCCCCCOP(=O)(O)O
InChIKey: LVTDUQMIHPQSMK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 236.25, ALogP 3.01, HBA 2, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCCCC/C=C/CCCOP(=O)(O)O
InChIKey: KAHLDJCENUPBQU-VOTSOKGWSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.25, ALogP 3.01, HBA 2, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCCOP(O)(O)=S
InChIKey: BKCMZDGTQVOTOE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 310.44, ALogP 4.91, HBA 2, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): C=CCCCCCCCCOP(O)(O)=S
InChIKey: LWVBJTXDTCXEJG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 252.32, ALogP 3.13, HBA 2, HBD 2, PSA 49.69, QED 0.36
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cccn4)c3)n2)c1
InChIKey: YHWHYCTUDCULTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 405.89, ALogP 4.63, HBA 7, HBD 2, PSA 80.55, QED 0.42
Compound (SMILES): Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Antagonist activity at LPA1 receptor in rat hepatic stellate cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.97, ALogP 6.32, HBA 6, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): OCCCNc1cncc(-c2cncc(NCc3ccccc3)n2)c1
InChIKey: DTEFNUQVFFTDEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 335.41, ALogP 2.95, HBA 6, HBD 3, PSA 82.96, QED 0.55
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cccc2ccccc12
InChIKey: NEGBTPLIYRUDKW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory constant against human sst5 receptor at a dose of 10 uM
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.6, ALogP 5.65, HBA 5, HBD 2, PSA 72.52, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: XUJHGZCBICJAJS-QHCPKHFHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 499.59, ALogP 5.75, HBA 4, HBD 4, PSA 133.16, QED 0.13
Compound (SMILES): COc1cccc(Nc2cncc(-c3cncc(NCCCO)c3)n2)c1
InChIKey: TYOTYOPLSRQPGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration (experimental) against vascular endothelial growth factor receptor 2
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 351.41, ALogP 3.09, HBA 7, HBD 3, PSA 92.19, QED 0.54
Compound (SMILES): CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: BNZHKKGOSYAQSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of human immunodeficiency virus type 1 reverse transcriptase mutant type Cys181
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.83, ALogP 4.85, HBA 2, HBD 1, PSA 42.09, QED 0.88
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: MLKWAMMFYQAITL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.28, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): C[C@H]1CCC2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1
InChIKey: JVKYZPBMZPJNAJ-GIKFHOORSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 397.65, ALogP 5.66, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: KLGGDJQYLQYXCH-OXWGTGQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.45, ALogP 2.22, HBA 7, HBD 2, PSA 106.2, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NURHOKYPHUZXFQ-HVKKXNSXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1791.03
Compound (SMILES): Nc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCC2)cc1
InChIKey: KALBMBJPMINLKP-UIPNDDLNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant EP13 in MT-4 cell lines(fold range = 24)
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 575.68, ALogP 2.59, HBA 9, HBD 3, PSA 149.65, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IHDOVLHHTAJFKU-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor kappa1 expressed in CHO cells
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 509.56, ALogP 4.69, HBA 8, HBD 1, PSA 121.14, QED 0.47
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC.[I-]
InChIKey: SANXPMGEBDLSJX-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.49, ALogP 3.64, HBA 4, HBD 0, PSA 36.92, QED 0.73
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(C)(N)COP(O)(O)=S)n2)cc1.O=C(O)C(F)(F)F
InChIKey: KRHFSHRDGASLLY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Effective concentration against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.54, ALogP 4.38, HBA 4, HBD 4, PSA 104.39, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: JUQPIABICJKAQY-KTJDEMTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant EP13 in MT-4 cell lines(fold range = 26)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 618.71, ALogP 2.78, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): Nc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCCC2)cc1
InChIKey: ROVMHUDIATYNMU-AJIIGFCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.71, ALogP 2.98, HBA 9, HBD 3, PSA 149.65, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: MXZUOYJAKKUHJB-AJIIGFCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant EP13 in MT-4 cell lines(fold range = 9)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 590.7, ALogP 3.11, HBA 9, HBD 3, PSA 143.86, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: JZCAHOBXDOCSRW-KTJDEMTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant EP13 in MT-4 cell lines(fold range = 8)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 618.71, ALogP 3.13, HBA 10, HBD 2, PSA 142.09, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: CZMAOEAHNYOMPV-UGSBDYSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against multi-PI resistant EP13 in MT-4 cell lines(fold range = 33)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 632.73, ALogP 3.17, HBA 10, HBD 2, PSA 142.09, QED 0.35
Compound (SMILES): COc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: LBRDTSFKAURCRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3.58, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: OQCFORGSZJSAEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of human immunodeficiency virus type 1 reverse transcriptase mutant type Cys181
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.83, ALogP 5.02, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1
InChIKey: ABZCWEMXIOFRPH-HJOGWXRNSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of pig brain POP
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 490.6, ALogP 3.17, HBA 5, HBD 0, PSA 101.79, QED 0.63
Compound (SMILES): Sc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: GPZDEXVCMNVCGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 277.35, ALogP 3.86, HBA 4, HBD 1, PSA 30.71, QED 0.54
Compound (SMILES): CCCc1c(O)nc2ccc(Cl)cc2c1[S+]([O-])C1CCCCC1
InChIKey: QRBUGQMJMFAHKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of human immunodeficiency virus type 1 reverse transcriptase mutant type Cys181
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.9, ALogP 4.99, HBA 3, HBD 1, PSA 56.18, QED 0.79
Compound (SMILES): CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: DMZCCFMMPHJWQY-BKWLFHPQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.61, ALogP 5.25, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: XXSOVMSTJJYBOO-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 260.34, ALogP 1.25, HBA 4, HBD 0, PSA 42.31, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CCOC2)OC2CCCC2)cc1
InChIKey: JKDFYDZDPMZNMV-MIGGUSAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 548.66, ALogP 3.05, HBA 8, HBD 2, PSA 123.63, QED 0.39
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C
InChIKey: VMXVHXSZACZJHA-OYUWMTPXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 605.75, ALogP 3.42, HBA 8, HBD 3, PSA 143.5, QED 0.29
Compound (SMILES): CN1CCN(CCN(C(=O)Nc2ccc(C(F)(F)F)c(F)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: WZTUZQBTOLXMEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-hydroxytryptamine reuptake by serotonin transporter
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 525.55, ALogP 5.67, HBA 4, HBD 1, PSA 62.61, QED 0.42
Compound (SMILES): Clc1ccccc1CNC[C@H]1CC[C@H](CCNc2ccccc2Cl)CC1
InChIKey: AINAOXBEBHZWSP-IYARVYRRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 391.39, ALogP 6.39, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): N=C(NCCSC(c1ccccc1)c1ccccc1)NCCc1c[nH]cn1
InChIKey: XWXSKAHTIZZVLY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.53, ALogP 3.59, HBA 3, HBD 4, PSA 76.59, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[Si](C)(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BWXMOBMYRUQCGA-WFOQEEKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.62
Compound (SMILES): CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: CLEXYFLHGFJONT-DNMILWOZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 425.61, ALogP 4.18, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CCN2CCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIKey: YQIGCNRBMYEJID-OWOJBTEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.91, ALogP 3.91, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChIKey: RYAUSSKQMZRMAI-ALOPSCKCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 303.49, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=N)C(Cl)(Cl)Cl)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SWEVIHKTFQZWOP-XOKLNVNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 534.82, ALogP 4.8, HBA 8, HBD 1, PSA 115.89, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: ZCSCDRUDJGGNKN-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Effective concentration against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.44, ALogP 4.09, HBA 4, HBD 4, PSA 121.46, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PYDQMXRFUVDCHC-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.54, ALogP 4.29, HBA 8, HBD 0, PSA 109.11, QED 0.46