lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NC1COC(C)(C)OC1
InChIKey: COZVPGGEDBOYRG-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.7, ALogP 5.81, HBA 4, HBD 4, PSA 104.48, QED 0.29
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1COC(C)(C)OC1c1ccccc1
InChIKey: PJFOFCXGUIDZLW-MGXPEAIDSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human GRP(gastrin releasing peptide) receptors stably expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 610.8, ALogP 7.55, HBA 4, HBD 4, PSA 104.48, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(Cl)cc2)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DJRXLRCSNPWILL-PAMNWJKDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 559.19, ALogP 8.16, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): C/C=C1\C2C=C(C)CC1c1ccc(O)nc1C2
InChIKey: PTZJKZAGQUPZHZ-QDEBKDIKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested for its ability to inhibit acetylcholinesterase (AChE) in rat brain
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 227.31, ALogP 3.34, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): O=C(Cc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1)Nc1ccc(Br)cc1C(=O)O
InChIKey: RLLUGLRPWGPLPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 576.2, ALogP 5.04, HBA 4, HBD 4, PSA 132.8, QED 0.31
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: LORWORVMBIJEFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 467.31, ALogP 4.92, HBA 4, HBD 4, PSA 132.8, QED 0.37
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: CNRKKQLUEAJBLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 439.25, ALogP 4.14, HBA 4, HBD 4, PSA 132.8, QED 0.49
Compound (SMILES): COc1c(O)cc(C=O)cc1[N+](=O)[O-]
InChIKey: PYLFOUFNUBQBGP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: Compound was evaluated for reversible inhibition of Catechol O-methyltransferase with variable AdoMet and saturating catechol as substrate (mixed inhibition)
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 197.15, ALogP 1.12, HBA 5, HBD 1, PSA 89.67, QED 0.45
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZDMOPYDSEMQQQO-WBDNBOLYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.65, ALogP 5.84, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: HMEFFWIAISUKDO-JEDURFTISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 626.07, ALogP 6.6, HBA 4, HBD 0, PSA 63.68, QED 0.26
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(SCCC[C@H](N)C(=O)O)c1
InChIKey: CBTXALVVNCZYTJ-VIFPVBQESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase from cultured bovine aortic endothelial cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.34, ALogP 2.19, HBA 5, HBD 2, PSA 106.46, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCC[C@H](N)C(=O)O)c1
InChIKey: GEZSROMUZNYXRG-VIFPVBQESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase from cultured bovine aortic endothelial cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 1.47, HBA 5, HBD 2, PSA 115.69, QED 0.44
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(O)cc1
InChIKey: ZFYPVGIWALRXOH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.45, ALogP 1.51, HBA 9, HBD 5, PSA 162.26, QED 0.27
Compound (SMILES): N[C@@H](CCCNc1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIKey: LTZOBFLTHJZHMQ-QMMMGPOBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase from cultured bovine aortic endothelial cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.25, ALogP 1.34, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2[C@H](O)CC1N2C
InChIKey: NXVJVSJZXNWIHP-ARQQBVMPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-NJBDSQKTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: MRGJPQCXQRRGHN-GBAKMMTMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 528.54, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIKey: IVTXHKFFXZJTSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 562.17, ALogP 5.11, HBA 4, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WNSVGJIMOQXDAQ-KFFMOSLCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 528.54, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: XFDQOXYGFZCCOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 337.74, ALogP 1.18, HBA 5, HBD 1, PSA 110.43, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(F)c1
InChIKey: XPNLSGVFLWAZQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.29, ALogP 0.67, HBA 5, HBD 1, PSA 110.43, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1
InChIKey: SKNHCSIZYZPPSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.35, ALogP 0.57, HBA 5, HBD 1, PSA 110.43, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)c2ccncc12
InChIKey: PRCWJPDIULCBKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.26, ALogP 1.98, HBA 5, HBD 0, PSA 68.5, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccsc2C1CN1CCCC1
InChIKey: UFRFKPDRMYNUAU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity for opioid receptor mu sites
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 409.38, ALogP 4.82, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2n(CCC)c1=O
InChIKey: YZRKAEXFIHFKPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.37, ALogP 3.39, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CCOC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of Quisqualate-Induced PI Hydrolysis measured in CHO Metabotropic glutamate receptor 1 Expressing Cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(F)cc1)C1CCNCC1
InChIKey: KHZGJOOZZRYILL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.38, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)C1CCNCC1
InChIKey: WCRJVNAJGCBJAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 476.44, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCCC3)C2)cc1
InChIKey: PMQKCWAUARTKGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.49, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCC3)C2)cc1
InChIKey: WSMKPFRGAQKKFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against inducible form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.46, ALogP 5.1, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CC3(CC3)C2)cc1
InChIKey: BEAMWMXOENPANF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.89, ALogP 5.23, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): O=C(O)c1ccc(C(=O)O)nc1
InChIKey: LVPMIMZXDYBCDF-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54001
Assay: Inhibitory activity against prolyl 4-hydroxylase
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): NC(C(=O)O)c1cccc(O)c1
InChIKey: DQLYTFPAEVJTFM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cccnc12
InChIKey: SHRJWZUAWVEGAF-GXIPDCQLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 642.67, ALogP 6.49, HBA 5, HBD 0, PSA 76.57, QED 0.21
Compound (SMILES): CCN(C(=O)c1cccc(C(=O)O)n1)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: SBIXHTFAGXPOBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.55, ALogP 1.26, HBA 8, HBD 2, PSA 164.8, QED 0.65
Compound (SMILES): C=CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c1c(=O)n(CCC)c(=O)n2CCC
InChIKey: WDORAYWKTFXXBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 420.44, ALogP 4.05, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2CC=C)n(C)c1=O
InChIKey: FUBHRVDPCGNSSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 322.37, ALogP 1.94, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2O)c(O)c1)c1ccc(O)cc1
InChIKey: SDXJATDGAWWJQA-LEQGEALCSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 506.51, ALogP 2.45, HBA 9, HBD 6, PSA 165.42, QED 0.22
Compound (SMILES): N[C@@H](CCCNc1ccc(C(=O)O)cc1[N+](=O)[O-])C(=O)O
InChIKey: FULYHOXMRCCROA-QMMMGPOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 0.9, HBA 6, HBD 4, PSA 155.79, QED 0.31
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccnc1
InChIKey: SZOUSEZBVHLILP-SHGGLHHZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 592.61, ALogP 5.34, HBA 5, HBD 0, PSA 76.57, QED 0.33
Compound (SMILES): Fc1ccc(CN(CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)cc1
InChIKey: BYKVRDYRZVKOEH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.45, ALogP 6.05, HBA 2, HBD 1, PSA 15.27, QED 0.5
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1Cl)C1CCNCC1
InChIKey: NZOFVPRTCOQCBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.89, ALogP 6.09, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): COc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COc1ccccc1/C=C/C(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: VMLGKIFAJHYRQG-CMDGGOBGSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 381.41, ALogP 3.42, HBA 7, HBD 1, PSA 90.41, QED 0.52
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](CCC2c3ccccc3Oc3ccccc32)[C@@H]1C(=O)O
InChIKey: MBCWMEYAVJTLQS-FCLVOEFKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): COc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cc1Cl
InChIKey: WLFJJROWUATIOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.9, ALogP 5.01, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1
InChIKey: UAGQKNVABGCDHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 354.47, ALogP 4.58, HBA 3, HBD 0, PSA 43.37, QED 0.81
Compound (SMILES): N[C@@H](CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIKey: IVHTYHTUBNZYRI-QMMMGPOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.26, ALogP 2.22, HBA 5, HBD 3, PSA 118.49, QED 0.4
Compound (SMILES): CCC(=O)Oc1cccnc1C(=O)Nc1nccs1
InChIKey: YGXRHUUAHDMSSQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.31, ALogP 2.11, HBA 6, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H]5CCCC[C@@H]5C4)CC3)[C@@H]2C1
InChIKey: OFCFSGYGIPQRRO-UEHCNWKZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.65, ALogP 4.88, HBA 3, HBD 0, PSA 9.72, QED 0.69
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCCCCCCCC4)CC3)[C@@H]2C1
InChIKey: BKZJNLHLIQDJQK-ZEQKJWHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.66, ALogP 5.41, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): CCC1=C(C(=O)OCN(C)C)C(c2ccccc2OC)N2C=C(c3c(Cl)cccc3Cl)SC2=N1
InChIKey: KLYZZUJGFXJUMA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 518.47, ALogP 6.19, HBA 7, HBD 0, PSA 54.37, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@@H](CCN2CCC3(CC2)C[S+]([O-])c2ccccc23)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: CBYZGFYDJQMMJL-YBXHNAATSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 621.65, ALogP 5.95, HBA 5, HBD 0, PSA 72.91, QED 0.28
Compound (SMILES): O=C1OC(=O)c2cccc3cccc1c23
InChIKey: GRSMWKLPSNHDHA-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase A
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 198.18, ALogP 2.15, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): NC(CC1c2ccccc2Sc2ccccc21)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: FPQARIIBDDMZEU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 405.48, ALogP 4.31, HBA 4, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(-c2nnc(O)c3cccc(O)c23)c(O)c1)c1ccc(O)cc1
InChIKey: NMEBHVJGDHILBV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.49, ALogP 3.33, HBA 10, HBD 6, PSA 182.33, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CC3CCCN3C2)CC1
InChIKey: VHPARWYQZXICHJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.53, ALogP 2.33, HBA 5, HBD 0, PSA 22.19, QED 0.7
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)C1CCCCC1
InChIKey: BEJZBMDINMSNEG-FIPDIQNESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 597.67, ALogP 6.22, HBA 4, HBD 0, PSA 63.68, QED 0.34
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCCCCCCC4)CC3)[C@@H]2C1
InChIKey: RYDOVBNORDTWNV-RCZVLFRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.64, ALogP 5.02, HBA 3, HBD 0, PSA 9.72, QED 0.7
Compound (SMILES): CCN(C(=O)c1cccnc1C(=O)O)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1ncccc1C(=O)O)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: XBURLLYBFQQSNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 947.11
Compound (SMILES): N[C@@H](CCCNc1cc(O)ccc1[N+](=O)[O-])C(=O)O
InChIKey: PFWPKRZAPJXIFG-QMMMGPOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.26, ALogP 0.9, HBA 6, HBD 4, PSA 138.72, QED 0.33
Compound (SMILES): Cn1c(-c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KDTLLXKDFVEQBB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.26, ALogP 0.63, HBA 5, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): O=CNc1cccnc1C(=O)Nc1nccs1
InChIKey: MQYYXMYJZFLBKW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 248.27, ALogP 1.36, HBA 5, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): N[C@](CC1c2ccccc2Sc2ccccc21)(C(=O)O)[C@H]1C[C@@H](C(=O)O)C1
InChIKey: KXEPELZEWQYLKO-QRQYBIJMSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.47, ALogP 3.57, HBA 4, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: QCBJDXAWTKFZMK-JEDURFTISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 626.07, ALogP 6.6, HBA 4, HBD 0, PSA 63.68, QED 0.26
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCN3CC4CCCCN4C3)CC2)c1
InChIKey: NHVXOKXLJAOMQN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 396.5, ALogP 3.35, HBA 4, HBD 0, PSA 12.96, QED 0.76
Compound (SMILES): Cc1cc(CCC(C)C)ccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: WPTQKSYKUZJMAC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 483.45, ALogP 6.17, HBA 5, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): CCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: RQMRNWJRXJVROO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.4, ALogP 5.54, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: NZRRGHGVIJAYDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.37, ALogP 0.4, HBA 5, HBD 3, PSA 139.45, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: RPYMZKOBHFMXFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 335.34, ALogP 0.36, HBA 5, HBD 3, PSA 139.45, QED 0.72
Compound (SMILES): CCc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: HUJCZKNTSFAMTH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Observed binding affinity against Human leukocyte elastase (HLE)
Measurement: Ki = 0.07079 nM (pChEMBL 10.149999618530273)
Descriptors: MW 414.27, ALogP 3.51, HBA 5, HBD 0, PSA 80.75, QED 0.72
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCC[C@H](N)CO)c1
InChIKey: SSXMQVIKYJOZIK-JTQLQIEISA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase from cultured bovine aortic endothelial cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.3, ALogP 1.41, HBA 5, HBD 3, PSA 101.42, QED 0.39
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: MVHCRCMICHWUMR-JUMSSORRSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR beta
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.57, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCNVQJSKAXKQEF-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR beta
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.55, ALogP 6.35, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(C)COC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: ZQXDSFJLWUTJIJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 320.37, ALogP 2.99, HBA 6, HBD 2, PSA 93.21, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: KWJACKKGBNJDEP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 570.58, ALogP 2.62, HBA 10, HBD 6, PSA 199.56, QED 0.17
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: DCDVPUXSYIJFEH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 624.55, ALogP 3.51, HBA 10, HBD 6, PSA 199.56, QED 0.16
Compound (SMILES): O=C(O)COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FSPDDRAYNYPNIF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C beta 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 551.5, ALogP 2.71, HBA 10, HBD 6, PSA 199.92, QED 0.17
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NCQZTUCLQGWATO-JEDURFTISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 626.07, ALogP 6.6, HBA 4, HBD 0, PSA 63.68, QED 0.26
Compound (SMILES): NC1=NC(CC[N+](=O)[O-])COCC1
InChIKey: BWBBVEBIAZILKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of endothelial nitric oxide synthase
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 187.2, ALogP -0.2, HBA 5, HBD 1, PSA 90.75, QED 0.49
Compound (SMILES): NC1=NC(CC[N+](=O)[O-])CCCC1
InChIKey: ILALABPIKINZAM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of endothelial nitric oxide synthase
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 185.23, ALogP 0.95, HBA 4, HBD 1, PSA 81.52, QED 0.52
Compound (SMILES): Cc1cc(CC(C)C)ccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: AWUGISSFNNESFD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.43, ALogP 5.78, HBA 5, HBD 1, PSA 72.2, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2-c2ccc(CCC(C)C)cc2)c1Br
InChIKey: ZEXCTKKHUJWXNG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 3275 nM (pChEMBL 5.489999771118164)
Descriptors: MW 469.43, ALogP 5.86, HBA 5, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: RAYIQSXQPBGDMP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 427.35, ALogP 4.89, HBA 5, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): CCCCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: KOUFSJACWKYFBC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 6106.7 nM (pChEMBL 5.210000038146973)
Descriptors: MW 455.4, ALogP 5.62, HBA 5, HBD 1, PSA 72.2, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1
InChIKey: HOBRRNNPZQBPKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 317.33, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.83
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCCCN)c1
InChIKey: ANIBJVLRYPKMKX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase from cultured bovine aortic endothelial cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.28, ALogP 2.05, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCC[C@H](N)C(=O)O)c1
InChIKey: UMVISFHDEGYFMH-QMMMGPOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.12, HBA 5, HBD 3, PSA 118.49, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCONC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: SLYWIOIBRCGLNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.37, ALogP 0.33, HBA 6, HBD 3, PSA 148.68, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CONC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: RTGZVUVCMOWLGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.34, ALogP 0.29, HBA 6, HBD 3, PSA 148.68, QED 0.63
Compound (SMILES): NC1=NCCSCC1
InChIKey: VXILVSMPTBRDEC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of endothelial nitric oxide synthase
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 130.22, ALogP 0.48, HBA 3, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: QAVMBNFNRRNITG-KBPBESRZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Compound was tested for inhibitory activity against Cathepsin B.
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.4, ALogP 0.34, HBA 4, HBD 1, PSA 83.55, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2-c2ccc(CC(C)C)cc2)c1Br
InChIKey: ISOVASWMWBKCEN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 2895 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.4, ALogP 5.47, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1
InChIKey: ZJLFOOWTDISDIO-ZRDIBKRKSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration against LTB4 with [3H]- fMLP in receptor binding assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 460.38, ALogP 6.4, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(-c3ccccc3)cs2)c1Br
InChIKey: NXWRCHOPXGTIMB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Compound was tested for binding affinity against Endothelin B receptor
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 399.29, ALogP 4.27, HBA 5, HBD 1, PSA 72.2, QED 0.71
Compound (SMILES): N/C1=N/CCCCCC1
InChIKey: AZNNPSMXKKWOPY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 126.2, ALogP 1.31, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
InChIKey: STPPVJHFCUPUSB-VQWWMEOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 495.11, ALogP 6.14, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)c3cccnc3C2=O)cc1
InChIKey: SCWCDACSVVCEME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 318.31, ALogP 0.35, HBA 6, HBD 2, PSA 122.46, QED 0.79
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)C[C@H]2C[C@@H](O)C1N2C
InChIKey: BGWLJJSQLYVDMU-WYXSCQSXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): N[C@@H](CCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)O
InChIKey: AXXNIZMBQBLCKJ-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase from cultured bovine aortic endothelial cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 298.26, ALogP 1.11, HBA 7, HBD 3, PSA 161.63, QED 0.36
Compound (SMILES): COc1ccc(/C=C/CCCCOc2cccc(OCCCCC(=O)O)c2CCC(=O)O)cc1
InChIKey: JOPSSWGWLCLPPF-RUDMXATFSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against LTB4 receptors in human PMNs using [3H]LTB4 as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.56, ALogP 5.61, HBA 5, HBD 2, PSA 102.29, QED 0.29
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCC[C@H](N)C(=O)O)c1
InChIKey: VERPLHRIXBHYFT-VIFPVBQESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity of conversion of radiolabeled arginine to citrulline by isomeric form of nitric oxide synthase Endothelial nitric oxide synthase from cultured bovine aortic endothelial cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.29, ALogP 1.51, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Br)c1
InChIKey: XBYXSSOYFCJZMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.19, ALogP 1.29, HBA 5, HBD 1, PSA 110.43, QED 0.79
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(F)cc1)C1CCNCC1
InChIKey: DORXFPYAVMERKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.41, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2cccnc2C1=O
InChIKey: VAFAJTYDRLNBJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.3, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.81
Compound (SMILES): [N-]=[N+]=Nc1ccc(CC[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]2O)cc1
InChIKey: MSVDJLMZDIYYEF-KPHFSLOISA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding potency towards Prostaglandin F2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in ovine luteal cells (OLC)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.52, ALogP 4.04, HBA 5, HBD 4, PSA 146.75, QED 0.13
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1C(/C=C/[C@@H](O)CCCCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: FHWDBURJDRCBLO-HGBYWJASSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Binding potency towards PGF-2 alpha receptor (competitive binding) with natural [3H]-PGF 2 alpha in ovine luteal cells (OLC)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 416.56, ALogP 3.88, HBA 4, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of CK1gamma1
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): OCC12OC(Nc3ccccc3)=NC1C(O)C(O)C2O
InChIKey: PSFQMRKUJZUIRS-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9MYM4
Assay: Inhibitory activity was determined against bovine liver beta galactosidase
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 280.28, ALogP -1.32, HBA 7, HBD 5, PSA 114.54, QED 0.46
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): Nc1cccnc1C(=O)Nc1nccs1
InChIKey: JPLQEHQVVPDPHY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 220.26, ALogP 1.37, HBA 5, HBD 2, PSA 80.9, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QBMYJIFXSXKPFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Methionine aminopeptidase 1 from Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1CCC(c2ccccc2)CC1
InChIKey: JWLITFDJHOZOEK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.32, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: LFHHOHMIVKIHMG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 208.22, ALogP -0.72, HBA 6, HBD 0, PSA 61.82, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2ccccc2)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: YCLGPSTWDAETKY-PAMNWJKDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 524.75, ALogP 7.5, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: PJHBYMVWXMMXGU-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 607.63, ALogP 5.61, HBA 5, HBD 0, PSA 74.76, QED 0.33