lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2CCCC2N=C(c2ccccc2O)N1CCc1ccccc1
InChIKey: MDOFCYYTJTYMQG-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.42, ALogP 3.39, HBA 3, HBD 1, PSA 52.9, QED 0.93
Compound (SMILES): O=C1C2CCCC2N=C(c2ccccc2O)N1CCc1cccc(F)c1
InChIKey: RVUYYDYEDLCXFG-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.41, ALogP 3.53, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2I)cc1)NC(=O)c1ccccc1
InChIKey: YFLCAWCQWOIGOL-RGEXLXHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.28, ALogP 4.94, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ARKBUJRGWZYFRA-XLNRJJMWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 5.63, HBA 3, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CSc1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FWDIICNDBRKAIA-CYVLTUHYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.48, ALogP 5.06, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: FAGLUDRBVZNWBH-AQTBWJFISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 438.82, ALogP 4.9, HBA 5, HBD 2, PSA 118.77, QED 0.31
Compound (SMILES): c1cc(Nc2ccc3[nH]cnc3c2)nc(Nc2ccc3[nH]cnc3c2)n1
InChIKey: PGAJKZDUSZFTCV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.37, ALogP 3.72, HBA 6, HBD 4, PSA 107.2, QED 0.4
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccc(Cl)cc1
InChIKey: ZMDGXHLKGZACRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.78, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GAIXIJBBHRACLL-UIKOTCIDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 383.41, ALogP 0.41, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIKey: DGBHUSPLAMIWPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCc1ccn2c(C3CCN(C[C@H]4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(F)c4)CC3)cnc2c1
InChIKey: XHIDYJZGPCURNT-WIIGKZCBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 532.7, ALogP 5.57, HBA 5, HBD 1, PSA 61.08, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1
InChIKey: OPXSHSZSDFFTNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 422.47, ALogP 3.49, HBA 5, HBD 3, PSA 127.17, QED 0.44
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2c1
InChIKey: FGCLPCSCKFKUNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 392.44, ALogP 3.13, HBA 4, HBD 3, PSA 117.94, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)C(C)(c2ccccc2)CC(C)(C)N3C(C)=O)cc1
InChIKey: LRYZMVUWQKWISQ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 470.61, ALogP 5.51, HBA 3, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CC(C)Oc1cc(OCCc2ccncc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: KXWMKIUMCNMERH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 421.45, ALogP 3.84, HBA 6, HBD 2, PSA 110.64, QED 0.54
Compound (SMILES): Cc1nc(C2COc3ccccc3O2)sc1C(=O)O
InChIKey: YZKRTPGIMBIDMW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.3, ALogP 2.66, HBA 5, HBD 1, PSA 68.65, QED 0.91
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc(Br)cc2)nc1Nc1ccc2[nH]cnc2c1
InChIKey: LSGWJMLNFPIPPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibitory concentration against Extracellular signal-regulated kinase 1
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.23, ALogP 5.62, HBA 5, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): Cc1ccccc1Oc1nc(Nc2ccc3[nH]cnc3c2)ncc1C(F)(F)F
InChIKey: OJYMJRMZUJZHJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.35, ALogP 5.22, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): CCCCS(=O)(=O)NCC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1
InChIKey: RCMYMJSBSVKJNP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 433.62, ALogP 3.63, HBA 6, HBD 2, PSA 87.22, QED 0.59
Compound (SMILES): Cc1cccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)c1
InChIKey: LYNSNLPTWCNGFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.37, ALogP 5.17, HBA 5, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(Oc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)cc1
InChIKey: PDMPDEDJCANOBT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.32, ALogP 5.93, HBA 5, HBD 2, PSA 75.72, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: OYRRSSXMTFYBBG-PKTNWEFCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 612.73, ALogP 2.48, HBA 6, HBD 5, PSA 158.87, QED 0.11
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1cccs1
InChIKey: BQXUWFSQKDGWLS-UUILKARUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.42, ALogP 2.68, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC(C)Oc1nc(Nc2ccc3[nH]cnc3c2)ncc1C(F)(F)F
InChIKey: BWBDFPICCPCNOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.31, ALogP 3.9, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): CC(C)COc1nc(Nc2ccc3[nH]cnc3c2)ncc1C(F)(F)F
InChIKey: BREDPQFTRFZMKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.33, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): CCc1c(C)nc(-c2ccccc2O)n(CCc2ccccc2)c1=O
InChIKey: OFUPWEPCVQCSOA-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.42, ALogP 3.73, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CCc1c(C)nc(-c2ccccc2O)n(CCc2ccccc2F)c1=O
InChIKey: JYFJNCCRKBBRKZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 352.41, ALogP 3.87, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccc(F)cc2)o1)NC(=O)c1ccccc1
InChIKey: CFQYQVGJLAXOKC-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.33, ALogP 3.94, HBA 3, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): O=C(O)/C(=C/c1cccc(-c2ccccc2Cl)c1)NC(=O)c1ccccc1
InChIKey: JCUAPQIFJIGAJF-ZHZULCJRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.83, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(COCc3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: AACXPWKKIIIIEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.98, ALogP 5.69, HBA 6, HBD 0, PSA 72.84, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GGWAFGGYEHLURM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 463.54, ALogP 6.5, HBA 5, HBD 0, PSA 70.33, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccc(F)cc1
InChIKey: MOXCIMWEOUOHOV-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.32, ALogP 4.84, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(O)c(O)cc3c21
InChIKey: BJIPXXAEQIWODL-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of Gli1-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 357.33, ALogP 3.25, HBA 4, HBD 5, PSA 118.21, QED 0.22
Compound (SMILES): CC(C)Oc1cc(OCCC2CCCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: PWIDVOKRZIMBGB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.49, ALogP 4.78, HBA 5, HBD 2, PSA 97.75, QED 0.62
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCCCC3)cc2)CC1
InChIKey: DEHKDVJSSBSAEQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 316.49, ALogP 3.92, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCCCCC3)cc2)CC1
InChIKey: WXRNQGKALPBTPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 330.52, ALogP 4.31, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: NFUKIPSAYRSGDZ-GHRIWEEISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 443.48, ALogP 5.07, HBA 8, HBD 1, PSA 105.22, QED 0.25
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OGGGQWLDZCHKIQ-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 358.36, ALogP -0.56, HBA 10, HBD 4, PSA 138.44, QED 0.47
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1
InChIKey: HHPCAQCBQSNNRF-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.34, ALogP 3.71, HBA 5, HBD 2, PSA 122.68, QED 0.38
Compound (SMILES): Nc1ccc(CC2=CCc3ccccc32)cc1
InChIKey: IJBWRSORBVHQFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 221.3, ALogP 3.45, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Nc1ccc(CC2C=Cc3ccccc32)cc1
InChIKey: CTQZYHBDQGUTCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 221.3, ALogP 3.62, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): O=S(=O)(NCC1CCC(CNc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: BKDDSROSFZKQTN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.44, ALogP 5.49, HBA 6, HBD 2, PSA 93.21, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccccc3)CN2C(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: XUHDGXDWGSYURV-AFAVSPFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 648.81, ALogP 3.71, HBA 5, HBD 4, PSA 152.14, QED 0.09
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2cccc(F)c2)o1)NC(=O)c1ccccc1
InChIKey: RTKYSMOZDAJBOS-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.33, ALogP 3.94, HBA 3, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1
InChIKey: KYQZDIMNPXQJPU-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 367.79, ALogP 4.46, HBA 3, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1ccc2[nH]ccc2c1
InChIKey: QDYUKNSNGMOXTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.39, ALogP 5.95, HBA 4, HBD 4, PSA 81.42, QED 0.3
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)cc1
InChIKey: VMXUAXSUFHWVMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.36, ALogP 4.87, HBA 6, HBD 3, PSA 87.75, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ZLKFFBRJNVPUIZ-PGMHBOJBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 417.46, ALogP 5.12, HBA 4, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: HCBGURLYHZXEJE-WOJGMQOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 427.47, ALogP 5.41, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccccc3CS(=O)(=O)c3ccccc3)c2n1
InChIKey: LZFWVIFXSFJRRE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 445.5, ALogP 3.69, HBA 8, HBD 1, PSA 116.9, QED 0.42
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1
InChIKey: ZUCYDHPXZUXKOA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 5.19, HBA 5, HBD 2, PSA 97.75, QED 0.36
Compound (SMILES): Cn1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIKey: GGWUCCLVCATVGO-JAXLGGSGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 427.57, ALogP 4.19, HBA 4, HBD 2, PSA 62.19, QED 0.73
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N[C@@H]1CCCC[C@H]1CN1CCCC(Cc2ccc(F)cc2)C1
InChIKey: MLPROCBAZKTJHS-FWDVVIQXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.6, ALogP 5.34, HBA 3, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): O=C(Nc1ccc(O)cc1)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1
InChIKey: JTGPDMLXCLUJQN-BWAHOGKJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 529.39, ALogP 6.36, HBA 4, HBD 3, PSA 87.66, QED 0.19
Compound (SMILES): O=C(O)/C(=C/c1ncc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1
InChIKey: BMNYOOZWYGWTEB-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 384.84, ALogP 4.32, HBA 4, HBD 2, PSA 79.29, QED 0.64
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2c1
InChIKey: HCPHXVGNGUBXKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 343.39, ALogP 3.91, HBA 3, HBD 2, PSA 81, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: TYHVJWCMYQIUHX-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 568.72, ALogP 2.75, HBA 4, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): CN(c1cccc(Cl)c1)c1ncc(C(F)(F)F)c(Nc2ccc3[nH]cnc3c2)n1
InChIKey: TYFCEWJSIGSMEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.81, ALogP 5.54, HBA 5, HBD 2, PSA 69.73, QED 0.46
Compound (SMILES): Cc1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: KCCUFQLLLSRATN-HKWRFOASSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.41, ALogP 4.64, HBA 3, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2c(F)cccc2Cl)cc1)NC(=O)c1ccccc1
InChIKey: MYJSJBNPBREAIS-UYRXBGFRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.82, ALogP 5.13, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccc2[nH]cnc2c1
InChIKey: QXOBSPOVUOATCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.36, ALogP 4.74, HBA 6, HBD 4, PSA 107.2, QED 0.34
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccc(CO)cc2)o1)NC(=O)c1ccccc1
InChIKey: DULOOEBOXPCMTQ-PDGQHHTCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.37, ALogP 3.29, HBA 4, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1Cl)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: PBHKXVJFSKYMRO-IGBKUBFESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 603.17, ALogP 3.41, HBA 4, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): Nc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: MHEKDRNEOKTABI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 588.45, ALogP 5.07, HBA 7, HBD 3, PSA 119.23, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: KWNWKLGACZEGQC-JZRGNDHQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 607.76, ALogP 3.23, HBA 4, HBD 6, PSA 156.2, QED 0.08
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)[C@@H](c2ccccc2)C1
InChIKey: DSHOLSFIYBAMKG-IHTKTJBKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 516.69, ALogP 4.72, HBA 5, HBD 2, PSA 81.57, QED 0.48
Compound (SMILES): CCOC(=O)c1csc(C2COc3ccccc3O2)n1
InChIKey: BSHNUKBUTVBBHI-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Binding affinity against caspase-8 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 291.33, ALogP 2.83, HBA 6, HBD 0, PSA 57.65, QED 0.81
Compound (SMILES): O=C(NCc1ccco1)c1csc(C2COc3ccccc3O2)n1
InChIKey: HBFIGRZWORPLGB-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 342.38, ALogP 3.18, HBA 6, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: KHJVRUYUSFNQOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.89, ALogP 3.78, HBA 4, HBD 3, PSA 117.94, QED 0.45
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncncc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: XAVIRADGRBNXAW-WTZMOYRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 377.44, ALogP 1.88, HBA 6, HBD 2, PSA 78.71, QED 0.83
Compound (SMILES): COc1ccccc1C1(C)CC(C)(C)N(C(C)=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc21
InChIKey: SJYQFXHAAASNOU-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 518.66, ALogP 7.46, HBA 3, HBD 1, PSA 58.64, QED 0.3
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCC(CO)CC3)cc2)CC1
InChIKey: QBIIEUXFZBWGFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.257 nM (pChEMBL 9.59000015258789)
Descriptors: MW 346.52, ALogP 3.14, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1
InChIKey: HSPXTGVDUCGMMK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 406.61, ALogP 5.39, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): N#Cc1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: USYQCSQDTKUOAB-ZHZULCJRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 384.39, ALogP 4.21, HBA 4, HBD 2, PSA 99.42, QED 0.62
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Sc4ccc(O)cc4)cc3)nc2c1
InChIKey: AYVQDEPKWVWSGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 361.43, ALogP 4.19, HBA 4, HBD 3, PSA 92, QED 0.51
Compound (SMILES): Fc1ccc(Oc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)cc1
InChIKey: GYAINYZANQCQBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 389.31, ALogP 5.05, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccc(F)cc1
InChIKey: MVNNJSLMCDONFM-LNKIKWGQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.38, ALogP 2.76, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1cccc(F)c1
InChIKey: NZEOOFIHWQYLIX-MKMNVTDBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.38, ALogP 2.76, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCC(N2C(=O)OCc3cccc(C)c32)CC1
InChIKey: KAXIAXHHJUTKKU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.5, ALogP 3.34, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): Brc1cnc(Nc2ccc(Oc3cccnc3)cc2)nc1Nc1ccc2[nH]cnc2c1
InChIKey: YFUXGSNLCYWGKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 474.32, ALogP 5.79, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): COc1cccc(Sc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)c1
InChIKey: JOTICRSTZVLRBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.42, ALogP 5.28, HBA 6, HBD 2, PSA 75.72, QED 0.43
Compound (SMILES): CCc1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FMTWVWACYNXLPO-PGMHBOJBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 387.44, ALogP 4.9, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XTJPMALIPQWXDY-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 296.29, ALogP -1.94, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): N#Cc1ccc(OCCCCCN2CCCC2)cc1
InChIKey: KSHXSEZZHZMBPE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 258.36, ALogP 3.2, HBA 3, HBD 0, PSA 36.26, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCCCc1ccccc1
InChIKey: HJEMTEIBBSGTRL-IDYPCJJGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 635.81, ALogP 3.67, HBA 4, HBD 6, PSA 156.2, QED 0.07
Compound (SMILES): Cc1nc(-c2ccccc2O)n(CCc2cccc(F)c2)c(=O)c1C1CC1
InChIKey: FFBYEYMJCYSSFD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.42, ALogP 4.18, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cn4cccnc4n3)CC2)[C@@H](c2ccccc2)C1
InChIKey: NSCGBJOIKWLWMZ-ZWEKWIFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.65, ALogP 4.27, HBA 6, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4ccc(-c5ccccc5)cn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: NOMDKPQZZPKQLJ-FCIJAXDVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 580.75, ALogP 6.68, HBA 5, HBD 1, PSA 61.08, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: NKRJCSZTCFOFKV-STWLZBDKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.57, ALogP 5.6, HBA 2, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): O=C(Nc1nncs1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: NOJKOZWXECFWRZ-CMKODMSKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 431.58, ALogP 4.31, HBA 5, HBD 2, PSA 70.15, QED 0.71
Compound (SMILES): Cc1ncc2c(n1)[C@@H]1Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: TXYHVHRAQHKCHR-KNKPGDGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.47, ALogP 2.19, HBA 6, HBD 2, PSA 78.71, QED 0.82
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MUKKUYKPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: XOLNOXKBNUFEQH-XNTDXEJSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.46, ALogP 6.06, HBA 4, HBD 2, PSA 79.65, QED 0.38
Compound (SMILES): O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc2ncccc2c1
InChIKey: WBMQKMDTFIQTMC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 450.93, ALogP 4.45, HBA 5, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): CN(C)c1nc(NCC2CCC(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: RYUJZKYTNJACIJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 602.48, ALogP 5.31, HBA 7, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): Nc1ccc(SC2CCc3ccccc32)cc1
InChIKey: WWGLOFVWIRHNNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 241.36, ALogP 4.05, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): Nc1ccc(S(=O)(=O)C2CCc3ccccc32)cc1
InChIKey: AJRGJBUDLAAWNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 273.36, ALogP 2.73, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccccc2OC)cc1
InChIKey: CXUONQXREPWOEC-QGOAFFKASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.5, ALogP 4.4, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2cc(O)ccc2CN1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UKBXMQZKTOZFBT-JMZWVCJUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor mu
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 780.88, ALogP -1.52, HBA 10, HBD 10, PSA 287.25, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2cc(O)ccc2CN1
InChIKey: ITXMKOBIOVCDHX-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor mu
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 583.69, ALogP 1.34, HBA 6, HBD 5, PSA 153.86, QED 0.24
Compound (SMILES): O=S(=O)(NCC1CCC(Nc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: NJWKXGIQDOFDKH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 559.41, ALogP 5.24, HBA 6, HBD 2, PSA 93.21, QED 0.41
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccccc1
InChIKey: IIWLYGZEWQUUIW-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.79, ALogP 4.46, HBA 3, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)O)o2)c1
InChIKey: WSYUJIDRXMKLGC-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.42, ALogP 2.45, HBA 5, HBD 3, PSA 139.7, QED 0.53
Compound (SMILES): c1cc(CN2CCCCC2)ccc1COc1ccc(CN2CCCCC2)cc1
InChIKey: IBFTUIVACGOPQU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 378.56, ALogP 5.24, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): c1cc(Nc2ccc3[nH]ccc3c2)nc(Nc2ccc3[nH]ccc3c2)n1
InChIKey: NTGMIKGFUGUMJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.39, ALogP 4.93, HBA 4, HBD 4, PSA 81.42, QED 0.37
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccc4ccccc4c3)c2n1
InChIKey: CRXZFUDMLLQMOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition constant against human Adenosine A2a receptor using [3H]-SCH- 58261 as radioligand expressed in HEK cell membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 341.37, ALogP 3.87, HBA 6, HBD 1, PSA 82.76, QED 0.54
Compound (SMILES): CN(C)c1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1
InChIKey: UQOMSEMFFYXUEC-FGZHOGPDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.4, ALogP 4.77, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)N1N=C(c2ccccc2Cl)CC1c1cccc(O)c1
InChIKey: JGQZJNAWAPHWAR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay (n=3)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.85, ALogP 4.77, HBA 3, HBD 1, PSA 52.9, QED 0.84
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: XNECWHFEDUTGHE-NDIVSWGXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.65, ALogP 5.87, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(OC/C=C/c2ccccc2)c13
InChIKey: VAYKCLKTKVWQQR-KNQNYAQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 457.61, ALogP 5.2, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=C(O)c1csc(C2COc3ccccc3O2)n1
InChIKey: OTPNRLRDUARFBI-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 263.27, ALogP 2.35, HBA 5, HBD 1, PSA 68.65, QED 0.9
Compound (SMILES): CC(C)COc1cc(OC(C)C)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: RTMFZNZPHCZAFG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 372.42, ALogP 3.85, HBA 5, HBD 2, PSA 97.75, QED 0.73
Compound (SMILES): CC(=O)N1c2cc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: BCPZDPRXWQWTFG-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.66, ALogP 7.76, HBA 2, HBD 1, PSA 49.41, QED 0.31
Compound (SMILES): CC/N=C(/S)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: LOWLTCNTWJSYBU-KPKJPENVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.3, ALogP 1.82, HBA 4, HBD 2, PSA 79.89, QED 0.28
Compound (SMILES): O=C1C2CCCCC2N=C(c2ccccc2O)N1CCc1ccccc1
InChIKey: CVVOQWRQKUEKTG-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.45, ALogP 3.78, HBA 3, HBD 1, PSA 52.9, QED 0.91
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TUGMXIURLRAWSS-UMCMBGNQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.5, ALogP 1.68, HBA 9, HBD 4, PSA 125.55, QED 0.34
Compound (SMILES): COc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)o1
InChIKey: CBWZZMBXSCEAIO-LGMDPLHJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.37, ALogP 3.81, HBA 4, HBD 2, PSA 88.77, QED 0.65
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2cccc(OC(F)(F)F)c2)o1)NC(=O)c1ccccc1
InChIKey: LIARURVOXXKATK-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 417.34, ALogP 4.7, HBA 4, HBD 2, PSA 88.77, QED 0.57
Compound (SMILES): Cc1cc(=O)n(CCc2ccccc2)c(-c2ccccc2O)n1
InChIKey: VXBUHKCYEWBCQJ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 306.37, ALogP 3.17, HBA 4, HBD 1, PSA 55.12, QED 0.81