lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1)Oc1ccccc1
InChIKey: AGJKSTZHUPMPDU-PIBIWPFHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 515.63, ALogP 5.57, HBA 4, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): CCCOc1ccc(NC(=S)NC(=O)OCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: GTJIAMAJUZVCPV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.52, ALogP 2.86, HBA 8, HBD 3, PSA 123.16, QED 0.5
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2C2=NCCO2)C1=O
InChIKey: PTHWPWGFLGQPPP-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.38, ALogP 1.62, HBA 8, HBD 1, PSA 96.78, QED 0.84
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: NBCZORXSDNGHOO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.55, ALogP 3.48, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CCCOc1ccc(NC(=O)NCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: SSERZJAKCBZRSU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.44, ALogP 2.56, HBA 6, HBD 3, PSA 113.93, QED 0.6
Compound (SMILES): CCCOc1ccc(NC(N)=S)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: NOPBWPLSUBLPKN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.45, ALogP 2.08, HBA 6, HBD 3, PSA 110.85, QED 0.59
Compound (SMILES): COc1cc(Cn2ccnc2)cc2sc(C(=O)O)cc12
InChIKey: PUYXRKTVZSDHGR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.33, ALogP 2.85, HBA 5, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2scc(C)c2n1
InChIKey: HGFSMFHLDNRFTM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 300.38, ALogP 4.16, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2sccc2n1
InChIKey: KLYGYIPIIYFVHF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 286.36, ALogP 3.85, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2c(C)csc2n1
InChIKey: XNNVIRKXMRBRIZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 300.38, ALogP 4.16, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GPIAAPGFNDKAPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 93590 nM (pChEMBL 4.03000020980835)
Descriptors: MW 387.44, ALogP 1.53, HBA 6, HBD 0, PSA 90.24, QED 0.43
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: GYYGQJMROIRYRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.43, ALogP 1.76, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(NCCO)cc2)CCCC1
InChIKey: PTSZSXZEORNOSV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.63, ALogP 5.97, HBA 3, HBD 4, PSA 73.39, QED 0.39
Compound (SMILES): Cc1cc(C)c(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c(C)c1
InChIKey: PSHNBGFYCZLGJR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 420.64, ALogP 7.49, HBA 1, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): CCCCCNC(=O)Nc1c(CO)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: OPAYAXOOUDLIDP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 450.58, ALogP 5.13, HBA 5, HBD 3, PSA 88.41, QED 0.33
Compound (SMILES): O=C(CN1CCC(n2c(O)nc3ccccc32)CC1)NC1CCc2cc(O)ccc2C1Cc1cccnc1
InChIKey: YFKQDXLMNXUUCE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.63, ALogP 3.94, HBA 7, HBD 3, PSA 103.51, QED 0.36
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: KNOINSLORCVBMA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was tested for inhibition of human (WI-L2) thymidylate synthase
Measurement: Ki = 0.224 nM (pChEMBL 9.649999618530273)
Descriptors: MW 606.59, ALogP 0.95, HBA 10, HBD 7, PSA 245.37, QED 0.12
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1)c1ccccc1
InChIKey: AFXVPYLBMPCKFW-URPWMHSRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 499.63, ALogP 5.21, HBA 3, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIKey: XXVLKDRPHSFIIB-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human FTO assessed as reduction in enzyme-mediated demethylation of m6A-ssDNA incubated for 2 hrs by PAGE analysis
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 313.31, ALogP 1.91, HBA 5, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=C(c2ccccc2)C1=O
InChIKey: LCSVPHQXHLYQJW-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.32, ALogP 2.45, HBA 7, HBD 1, PSA 101.49, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C(C)=C(C)C1=O
InChIKey: TUKBVGOWAQPNFX-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.28, ALogP 1.7, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2-c2nnc(C)o2)C1=O
InChIKey: CWMSEWLBVPSYON-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.38, ALogP 2.21, HBA 9, HBD 1, PSA 114.11, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(CC(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1
InChIKey: OVNWFFMUVPDNBX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.64, ALogP 3.54, HBA 4, HBD 3, PSA 86.36, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCN(CC(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)C1
InChIKey: KRHQOBKALSRNJX-KHRZNOOSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.6, ALogP 3.58, HBA 5, HBD 2, PSA 83.56, QED 0.66
Compound (SMILES): CCCOc1ccc(NC(=S)NCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: VZFMPOBNGWMGHB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.51, ALogP 2.73, HBA 6, HBD 3, PSA 96.86, QED 0.55
Compound (SMILES): O=C(O)c1cc2cc(OCCn3ccnc3)ccc2s1
InChIKey: UVGNTQCAJVHWIK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 288.33, ALogP 2.88, HBA 5, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): O=C(O)c1cc2c(O)cc(Cn3ccnc3)cc2s1
InChIKey: IDKBDACOWMLQNX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 274.3, ALogP 2.55, HBA 5, HBD 2, PSA 75.35, QED 0.77
Compound (SMILES): O=C(O)c1sc2cc(Cn3ccnc3)ccc2c1Cl
InChIKey: PEZZLHPZQOZCLV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 292.75, ALogP 3.5, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1c(C(=O)O)sc2cc(Cn3ccnc3)ccc12
InChIKey: HXVORKFEIWPHNV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 272.33, ALogP 3.15, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3ccc(F)cc3)C2)c1
InChIKey: KWLPAWJPUXLNRQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 394.49, ALogP 4.16, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCCC(Cc3ccccc3F)C2)c1
InChIKey: FIHBKUQPDFXYIG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 394.49, ALogP 4.16, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CCC2c2ccc(I)cc2)CC1
InChIKey: KEQNIHXKRPJYPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 505.4, ALogP 3.79, HBA 4, HBD 0, PSA 36.02, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3cc(I)ccc3C2c2ccccc2)CC1
InChIKey: JYECURKTQIXZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 553.44, ALogP 4.67, HBA 4, HBD 0, PSA 36.02, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2F)cc1
InChIKey: YWHWGDCPWAFBRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.35, ALogP 4.1, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: IEUVWSLWXXXJLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 410.44, ALogP 2.64, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CCCCCNC(=O)Nc1c(NC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: OYJATRYNSJBDHY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.6, ALogP 5.68, HBA 5, HBD 3, PSA 80.21, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(N)c2)cc1
InChIKey: AJXDBFONDYHZFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 381.38, ALogP 3.54, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(Oc2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: IOCWNKBPUBVHKE-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.35, ALogP 2.09, HBA 8, HBD 1, PSA 110.72, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(Cc2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: RJWZZENNIPBPRY-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.38, ALogP 1.89, HBA 7, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): O=C(O)c1ccc2cc(Cn3ccnc3)ccc2c1
InChIKey: LYFPECTYQPUZSK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 252.27, ALogP 2.78, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): Cc1c(Cn2ccnc2)[nH]c2ccc(C(=O)O)cc12
InChIKey: FEVRLVXNLKOLPK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 255.28, ALogP 2.42, HBA 3, HBD 2, PSA 70.91, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(CN)nc2-c2ccc(Cl)cc2)cc1
InChIKey: OUQOMELNMSVNLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.85, ALogP 3.05, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): Fc1ccc(CN(C2=NCCN2)c2c(Cl)cccc2Cl)cc1
InChIKey: QONNLUMTBIZJFP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): O=C(NC[C@H]1CC[C@H](C(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1)Nc1ccccc1
InChIKey: UDTRNEIAPASHPE-PIBIWPFHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 514.65, ALogP 5.61, HBA 3, HBD 3, PSA 83.12, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc(CC)nc1N(C)N1C(=O)C=C(C)C1=O
InChIKey: FMRGQUWHMLQNCQ-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 0.88, HBA 7, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): CN([C@H]1c2cc(OCCCC(F)(F)F)ccc2OC(C)(C)[C@@H]1O)S(C)(=O)=O
InChIKey: SRZRLJWUQFIZRH-LSDHHAIUSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of guinea pig Iks potassium channel expressed in Xenopus oocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.44, ALogP 2.87, HBA 5, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): CCS(=O)(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: HVSJHHXUORMCGK-KGLIPLIRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.4, ALogP 1.41, HBA 5, HBD 1, PSA 90.63, QED 0.91
Compound (SMILES): Cc1c(O)oc2ccccc2c1=O
InChIKey: LZCGISAYXAOEMD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): COc1ccc(C(=O)CCC(=O)NC(Cc2c[nH]c3ccccc23)CN(Cc2ccccc2OC)C(C)=O)cc1
InChIKey: PYYQGLOWYDYWDJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 541.65, ALogP 4.92, HBA 5, HBD 2, PSA 100.73, QED 0.23
Compound (SMILES): Cc1ccccc1-c1nc(C(F)(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: LKGHHHUFGXYFEN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.39, ALogP 4.27, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): COc1ccc(CCN2C(=O)CSC2c2ccc(C)c(C)c2)cc1
InChIKey: MDECYZLQYSAOEI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.48, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2Cl)cc1
InChIKey: YJWCINRCZMXFBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.81, ALogP 4.62, HBA 4, HBD 0, PSA 51.96, QED 0.64
Compound (SMILES): CCCCCNC(=O)Nc1c(CC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: WVAWJCRYMRRAIF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.61, ALogP 6.2, HBA 4, HBD 2, PSA 68.18, QED 0.32
Compound (SMILES): CCCCCNC(=O)Nc1c(F)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: ZPNGQLCFZQUSLZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 438.55, ALogP 5.78, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: JQMREUPMHOSZAS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 515.63, ALogP 4.26, HBA 4, HBD 3, PSA 86.36, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: VUAHLIXSRRYNJX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-1.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.68, HBA 6, HBD 2, PSA 101.93, QED 0.39
Compound (SMILES): COc1ccc(CCN(C[C@@H](O)[C@@H]2Cc3ccc(cc3)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: SVRZMLZCBKLXGX-UJNSZXMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 680.87, ALogP 3.69, HBA 8, HBD 4, PSA 160.29, QED 0.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(C2CCCC2)S(=O)(=O)c2ccc(N)cc2)NC1=O
InChIKey: KDPUBVCQGWMTJJ-FLBADVGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 614.81, ALogP 3.38, HBA 7, HBD 4, PSA 151.06, QED 0.35
Compound (SMILES): CCC(C)N(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WDOZDZVUNIMRHU-JZVPZSOSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.8, ALogP 3.24, HBA 7, HBD 4, PSA 151.06, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CC(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1
InChIKey: DTAPRSFCLCFHMP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 514.65, ALogP 3.8, HBA 4, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(F)cc2)nc1N(C)N1C(=O)C=C(C)C1=O
InChIKey: GUOXXZUMWRAECQ-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.37, ALogP 2.13, HBA 7, HBD 0, PSA 92.7, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(CC(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)CC1
InChIKey: FJUVJQLLOYSPKZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 496.63, ALogP 3.97, HBA 5, HBD 2, PSA 83.56, QED 0.63
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2CC(F)(F)F)c(=O)[nH]1
InChIKey: NFKJJNMSJBDQPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.34, ALogP 3.45, HBA 5, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): CCCCn1nc(C)c2c(=O)[nH]c(-c3ccccc3OCCC)nc21
InChIKey: FVTSLDAXXBMRGN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.43, ALogP 3.68, HBA 5, HBD 1, PSA 72.8, QED 0.71
Compound (SMILES): CCCCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3CC[C@H]2O)cc1
InChIKey: MSRRYBQJYUJDTE-KAYWLYCHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.5
Measurement: IC50 ~ 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 508.64, ALogP 4.62, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@H]2O)cc1
InChIKey: KCRNOVULDSNKBZ-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.5
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.56, ALogP 3.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(F)c2)cc1
InChIKey: HMJIFVUIWWNNCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Cl)c2)cc1
InChIKey: KQWMBKXAUUWQNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: NIMMNBHTAIIQRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 411.36, ALogP 3.87, HBA 6, HBD 0, PSA 95.1, QED 0.48
Compound (SMILES): O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-c2nnco2)c1
InChIKey: KFPIFLHWICOLPS-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 437.52, ALogP 4.34, HBA 5, HBD 2, PSA 83.29, QED 0.51
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2cncnc2n1
InChIKey: JSQKADIKWSKCGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.3, ALogP 2.58, HBA 6, HBD 1, PSA 81.02, QED 0.79
Compound (SMILES): COc1ccc2nc(Oc3ccccc3)cc(CC(N)=O)c2c1
InChIKey: ZQZJTUBRMKKEMH-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibitory activity against secretory Phospholipase A2 (s-PLA2) of Naja naja
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 3.06, HBA 4, HBD 1, PSA 74.44, QED 0.79
Compound (SMILES): COc1c(C)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: PDCZAMUFMIGSAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 424.44, ALogP 4.59, HBA 5, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2C(C)(C)C)c(=O)[nH]1
InChIKey: HYXXYZRLXXTYTI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.43, ALogP 3.64, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2ccc(N(C)C)nc21
InChIKey: OTGLUIZIHPJEJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 306.37, ALogP 2.87, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): CCN1c2ncccc2-c2nccn2-c2ccc(N3CC=CCC3)nc21
InChIKey: XZVNBEFGLVMOLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 344.42, ALogP 3.57, HBA 6, HBD 0, PSA 50.08, QED 0.67
Compound (SMILES): CCCCC(=O)c1csc(S(N)(=O)=O)c1
InChIKey: DKLJICMKPVFEQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 247.34, ALogP 1.77, HBA 4, HBD 1, PSA 77.23, QED 0.81
Compound (SMILES): CCCCCC/C(=N\N)c1csc(S(N)(=O)=O)c1
InChIKey: WOJKERWNSQDQPH-GXDHUFHOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 289.43, ALogP 2.03, HBA 5, HBD 2, PSA 98.54, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1
InChIKey: FQZPECQXBKABHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.35, ALogP 3.21, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)cc2)cc1
InChIKey: HPEAMDIOUYALCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CCc1ccccn1
InChIKey: RCSNCWRAIKOGEW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.33, ALogP 2.98, HBA 5, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc(Sc2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: KBGATAWDHCZFQR-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 2.45, HBA 8, HBD 1, PSA 101.49, QED 0.46
Compound (SMILES): O=C(CN1CC[C@H](NC(=O)c2ccccc2)C1)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: MPEMKOPWGHCHBU-NNTRXQOJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.59, ALogP 3.48, HBA 4, HBD 2, PSA 74.33, QED 0.54
Compound (SMILES): COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CO)cc1)C(C)=O
InChIKey: DSTYJOGFMWNGFG-RUZDIDTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 515.61, ALogP 3.82, HBA 5, HBD 3, PSA 103.89, QED 0.27
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: QPBXXLUPIULPKR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was tested for inhibition of human (WI-L2) thymidylate synthase
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 735.71, ALogP 0.3, HBA 12, HBD 9, PSA 311.77, QED 0.07
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: SASAWWASHFSVQE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was tested for inhibition of human (WI-L2) thymidylate synthase
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 864.82, ALogP -0.35, HBA 14, HBD 11, PSA 378.17, QED 0.05
Compound (SMILES): O=C(O)c1cccc2cc(Cn3ccnc3)ccc12
InChIKey: RPSNDJLORFZZDU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 252.27, ALogP 2.78, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): COc1c(Br)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIKey: DBZCJRCZIJMVPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 554.18, ALogP 5.5, HBA 5, HBD 0, PSA 61.19, QED 0.43
Compound (SMILES): O=C(O)COc1ccc(Cn2ccnc2)cc1
InChIKey: KKPCZINSSMWAIR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 232.24, ALogP 1.39, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CCc1nc2n(c1C)-c1cccnc1N(CC)c1ncccc1-2
InChIKey: GTKMCWPAPCRGND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 305.38, ALogP 3.67, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: PHBYRHUAGNXCFU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.82, ALogP 4.17, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: UATKBDIWWOKIJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.89, ALogP 4.58, HBA 5, HBD 1, PSA 77.98, QED 0.59
Compound (SMILES): CCCCCC/C(=N\OC)c1csc(S(N)(=O)=O)c1
InChIKey: YGSATAKVHXFQCS-SDNWHVSQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 304.44, ALogP 2.72, HBA 5, HBD 1, PSA 81.75, QED 0.46
Compound (SMILES): CCCCCC/C(=N\O)c1csc(S(N)(=O)=O)c1
InChIKey: QZNPWHQORFJXJB-JLHYYAGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 290.41, ALogP 2.54, HBA 5, HBD 2, PSA 92.75, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(Cl)cc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: BQSQYQQCGHOGDS-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.8, ALogP 2.62, HBA 7, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccccc1F
InChIKey: UFALWTGZIJAUPP-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1NN1C(=O)C=C(C)C1=O
InChIKey: NVROPPGYYYTZRD-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.35, ALogP 1.02, HBA 8, HBD 1, PSA 101.49, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)C1
InChIKey: KRHQOBKALSRNJX-DNFKCEGXSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.6, ALogP 3.58, HBA 5, HBD 2, PSA 83.56, QED 0.66
Compound (SMILES): Cn1nnnc1-c1cc(Br)cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: SIYOVEYXDHCEIT-SFHVURJKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 530.45, ALogP 4.25, HBA 6, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: BMEOHHZTHGXSLS-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.35, ALogP 1.96, HBA 7, HBD 1, PSA 101.49, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: XYBIZGOXEPWEFZ-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.35, ALogP 2.98, HBA 7, HBD 1, PSA 101.49, QED 0.59
Compound (SMILES): Cc1c(C(=O)O)sc2ccc(Cn3ccnc3)cc12
InChIKey: DJGNYYSHYZCTCP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 272.33, ALogP 3.15, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1csc2c(Cn3ccnc3)cccc12
InChIKey: RTOWHNLJAVYURJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 258.3, ALogP 2.84, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): O=C(O)c1csc2cc(Cn3ccnc3)ccc12
InChIKey: DNKFALGCDQLDHA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 258.3, ALogP 2.84, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CCCOc1ccccc1-c1nc2c(c(C)nn2Cc2ccccc2)c(=O)[nH]1
InChIKey: YVDYLDUYVWTJIK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.44, ALogP 3.93, HBA 5, HBD 1, PSA 72.8, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C3c4ccccc4CCC3OC2=O)cc1
InChIKey: ZQCVEBOKAYTOSA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.4, ALogP 2.87, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): CSc1ccc(C2=C3c4cc(C)ccc4CCC3OC2=O)cc1
InChIKey: OWTJGJSVFUHHML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 322.43, ALogP 4.5, HBA 3, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccc(F)c(F)c2)cc1
InChIKey: DFXUDLIGCVSXJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.33, ALogP 3.48, HBA 4, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): COc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl
InChIKey: KLQYRGLUEBNTQS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.82, ALogP 3.87, HBA 5, HBD 1, PSA 87.21, QED 0.68
Compound (SMILES): CCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: ZBXBGWZPYAXZAT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.56, ALogP 5.21, HBA 7, HBD 1, PSA 85.69, QED 0.38
Compound (SMILES): CCCOc1ccc(-c2csc(C)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: KIFAWCZUBQDIFK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.52, ALogP 4.34, HBA 7, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): CC(=O)c1csc(S(N)(=O)=O)c1
InChIKey: RNMNSTSVBHNIJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Activity against human carbonic anhydrase II
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 205.26, ALogP 0.6, HBA 4, HBD 1, PSA 77.23, QED 0.72
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIKey: HXUICTWMWMKWSJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.34, ALogP 2.3, HBA 5, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc(-c2cccs2)nc1NN1C(=O)C=C(C)C1=O
InChIKey: KBCXTBOXZPZBNM-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.38, ALogP 2.02, HBA 8, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(C)nc1NN1C(=O)C=C(C)C1=O
InChIKey: ORZRRHOPDJSXAA-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.28, ALogP 0.6, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc(CC)nc1NN1C(=O)C=C(C)C1=O
InChIKey: CSRCUYXATBIFPU-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of AP-1 (activator protein-1) mediated transcriptional activation in Jurkat T-cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 0.86, HBA 7, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(CC(=O)NC2CCc3cc(F)ccc3C2Cc2cccnc2)C1
InChIKey: KRHQOBKALSRNJX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of binding of radioligand [125I]PYY to the human Neuropeptide Y receptor type 5, using a stably transfected HEK293 cell line
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.6, ALogP 3.58, HBA 5, HBD 2, PSA 83.56, QED 0.66
Compound (SMILES): Cn1nnnc1-c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: CWHSVBGJMSCSMQ-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 533.62, ALogP 2.67, HBA 10, HBD 2, PSA 131.57, QED 0.31