lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1COCC1=O
InChIKey: RETZIRPJWJFESI-BHWOMJMDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.42, ALogP 1.46, HBA 5, HBD 2, PSA 97.39, QED 0.8
Compound (SMILES): CN(C)CCOc1cccnc1
InChIKey: NNKLMOMWOOXRDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-(-)-nicotine from alpha4beta2 nicotine acetylcholine receptor in rat brain homogenates without cerebellum after 2 hrs by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 166.22, ALogP 1.02, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: LSBDJGANJWONSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound is evaluated for the inhibitory against HIV -1 protease, a 17% inhibition of HIV-1 protease was observed at a concentration of 100 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.38, ALogP 5.36, HBA 8, HBD 0, PSA 97.36, QED 0.23
Compound (SMILES): O=C(O)C(CS)Cc1ccccc1
InChIKey: ZUEBVBPVXLQMQR-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 196.27, ALogP 1.86, HBA 2, HBD 2, PSA 37.3, QED 0.72
Compound (SMILES): NCCSSCCN
InChIKey: APQPRKLAWCIJEK-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): Cc1cc(N)nc2c1CCCC2
InChIKey: RGCUFPWLSHCPCA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 1, PSA 38.91, QED 0.63
Compound (SMILES): Nc1ccc2c(n1)CCC2
InChIKey: HNOVETPPRHXNDM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 134.18, ALogP 1.15, HBA 2, HBD 1, PSA 38.91, QED 0.58
Compound (SMILES): Nc1cc2c(cn1)CCCC2
InChIKey: PQJSKRANCYSNLG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 148.21, ALogP 1.54, HBA 2, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): CC(N)C12CC3CC(CC(C3)C1)C2
InChIKey: UBCHPRBFMUDMNC-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 proton channel S31N mutant expressed in Xenopus laevis oocyte after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 179.31, ALogP 2.55, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccncc4c3=O)C[C@@H]21
InChIKey: KRBXRJXSCYGFMO-KBXCAEBGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cnccc4c3=O)C[C@@H]21
InChIKey: DQYOZIINFGPXBN-KBXCAEBGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4[nH]ccc4c3=O)C[C@@H]21
InChIKey: GGFLSBNZVPANMF-SUMWQHHRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 380.45, ALogP 1.69, HBA 5, HBD 2, PSA 83.12, QED 0.72
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-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 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12
InChIKey: PHGWDAICBXUJDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12
InChIKey: PHGWDAICBXUJDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): Cc1cnc(N)cc1C
InChIKey: VYQFIVPHBLAONR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 122.17, ALogP 1.28, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1
InChIKey: ZZORFUFYDOWNEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CN1CCCC1c1cncc(Br)c1
InChIKey: VKHLFAFBADEABG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 241.13, ALogP 2.61, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@@H]21
InChIKey: QYTLWWWPYDZRAG-HNAYVOBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 391.47, ALogP 2.36, HBA 5, HBD 1, PSA 67.33, QED 0.74
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccnc4c3=O)C[C@@H]21
InChIKey: UUWKLRJOWBMKIO-WMLDXEAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.46, ALogP 1.76, HBA 6, HBD 1, PSA 80.22, QED 0.73
Compound (SMILES): CCCCc1c(C)[nH]c2c1C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: BTCOKWCUDKSNMX-NNMXSAHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 binding in ICR mouse brain membranes using the radioligand [3H]U-69593
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.58, ALogP 4.07, HBA 4, HBD 3, PSA 68.72, QED 0.66
Compound (SMILES): CCN(CC)C(=S)S
InChIKey: LMBWSYZSUOEYSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: YPELFRMCRYSPKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(OC)cccc4c3=O)C[C@@H]21
InChIKey: KKPIEWMOXUDHDQ-HNAYVOBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 421.5, ALogP 2.37, HBA 6, HBD 1, PSA 76.56, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCCCC3)cc2)cc1
InChIKey: NPZDPBHMFYXBRP-HXUWFJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 403.5, ALogP 3.67, HBA 4, HBD 2, PSA 92.7, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1
InChIKey: BTZXQMHZPVTFBL-YITPRAEKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(NCc4ccccc4)C3)cc2)cc1
InChIKey: ZYWQCDFNGKDOSB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HELJBCMRZADMRA-AMLGIXIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 binding in ICR mouse brain membranes using the radioligand [3H]U-69593
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.54, ALogP 4.09, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): Cc1[nH]c2c(c1C)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: YKAILWUVFPIRIV-HLIMROSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 binding in ICR mouse brain membranes using the radioligand [3H]U-69593
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.5, ALogP 3.04, HBA 4, HBD 3, PSA 68.72, QED 0.73
Compound (SMILES): Cc1[nH]c2c(c1Cc1ccccc1)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: PTRLFMOZDQWPIS-FKKYHJNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity against Opioid receptor kappa 1 binding in ICR mouse brain membranes using the radioligand [3H]U-69593
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 468.6, ALogP 4.32, HBA 4, HBD 3, PSA 68.72, QED 0.53
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4sccc4c3=O)C[C@@H]21
InChIKey: YMBUQNAAUFTUND-SUMWQHHRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C(C)C)c(OC)sc4c3=O)C[C@@H]21
InChIKey: KHIULIFNYWCVQZ-MAUKXSAKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 469.61, ALogP 3.55, HBA 7, HBD 1, PSA 76.56, QED 0.6
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)c(OC)sc4c3=O)C[C@@H]21
InChIKey: LKCYRIGBAXUBGO-WMLDXEAASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 441.55, ALogP 2.74, HBA 7, HBD 1, PSA 76.56, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)NCN(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)C2
InChIKey: CTAPRHUYCGFSKX-LAUBAEHRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.56, ALogP 3.56, HBA 6, HBD 1, PSA 46.2, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(Nc4ccccc4)C3)cc2)cc1
InChIKey: LJNWPYWHBAYDNO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: LBNTZOSDPQSCQC-UXHICEINSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: 50% inhibition of human recombinant stromelysin (MMP-3, HFS)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.55, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO
InChIKey: TUYWTLTWNJOZNY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 605.64, ALogP 3.21, HBA 13, HBD 3, PSA 200.11, QED 0.19
Compound (SMILES): COCCOC(=O)N(Cc1ccccc1)C1CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: YHTDLXCRQOJRHH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 610.73, ALogP 4.94, HBA 7, HBD 2, PSA 131.47, QED 0.26
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CBQDRESFZVYMJZ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): CC(N)C(O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-UHFFFAOYSA-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 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): C[C@H]1CN(C2CCCC(O)C2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IPNCIYMPOMYQMQ-MTYUVTTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 303.45, ALogP 3.3, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COC(=O)c1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
InChIKey: RXINGPJCQZSBIJ-XJKSGUPXSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to rat alpha-1D adrenergic receptor expressed in LTK cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 455.54, ALogP 2.21, HBA 8, HBD 1, PSA 93.63, QED 0.59
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12
InChIKey: PHGWDAICBXUJDU-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4c(F)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AFCSRSLSUATDRN-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 426.86, ALogP 1.52, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): C[C@H]1CN(C2CCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: NTDJVWSTOQSGAW-KBXCAEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.42, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[C@H]1CN(C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: XGBBSWHUIPWRCP-HNAYVOBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 287.45, ALogP 4.32, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: AOWXOHHSFCOOOB-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MMDRCAWXEQUPEZ-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.42, ALogP 1.63, HBA 10, HBD 3, PSA 122.75, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KHXFQZSRCZLJQI-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SOBIQASFWVQIRM-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: VDDUJINYXKGZLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DENVWHYRDWTMQL-WVSUBDOOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 2.03, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1
InChIKey: JARNORYOPMINDY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards D1 receptor using [3H]-SCH- 23390 in rat striatal tissue
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.63, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): FC(F)(F)c1cc2c(cc1Cl)N1CCNC[C@@H]1CN2
InChIKey: CZHWKMIRTKUCSN-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 291.7, ALogP 2.56, HBA 3, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2
InChIKey: DYCDNKQNLQYZCD-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 258.15, ALogP 2.2, HBA 3, HBD 2, PSA 27.3, QED 0.75
Compound (SMILES): COc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: IVXWVHHHBJNBQU-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.45, ALogP 0.74, HBA 10, HBD 3, PSA 122.75, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MGCMVGTZTCDFSS-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.39
Compound (SMILES): Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: MBYQFUKERMUKDQ-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 7798.3 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccc(OC)cc2C1O3
InChIKey: JHBJXFJNSKBBLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 10804.1 nM (pChEMBL 4.96999979019165)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: ZGWVRJWWDJNRNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1616.4 nM (pChEMBL 5.789999961853027)
Descriptors: MW 422.48, ALogP 4.12, HBA 6, HBD 1, PSA 73.02, QED 0.64
Compound (SMILES): N#Cc1cc(-c2ccncc2)cnc1O
InChIKey: SEQOYYYZFNJQSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay
Measurement: IC50 > 83300 nM (pChEMBL 4.078999996185303)
Descriptors: MW 197.2, ALogP 1.72, HBA 4, HBD 1, PSA 69.8, QED 0.76
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12
InChIKey: LSFRIVKFHJGLDR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 305.69, ALogP 2.09, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
InChIKey: LSFRIVKFHJGLDR-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 305.69, ALogP 2.09, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: ZFQPOANUZSLNNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 3704.2 nM (pChEMBL 5.429999828338623)
Descriptors: MW 378.43, ALogP 3.8, HBA 5, HBD 1, PSA 63.79, QED 0.7
Compound (SMILES): CCCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: PPAUYLKOXHOIRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 1482.3 nM (pChEMBL 5.829999923706055)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): NCC[C@@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OTBYLNCJHFPRTL-RQJHMYQMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 151.21, ALogP 0.86, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: WENKIEOMTSYROD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 10315.1 nM (pChEMBL 4.989999771118164)
Descriptors: MW 408.45, ALogP 3.81, HBA 6, HBD 1, PSA 73.02, QED 0.66
Compound (SMILES): N#Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: YRFHAYJJVGLEQC-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.43, ALogP 0.6, HBA 10, HBD 3, PSA 137.31, QED 0.42
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OCC)ccc2C1O3
InChIKey: BDIZCMDNZUBLMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2629 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(C)ccc2C1O3
InChIKey: WZEWMBNWOJJFNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2720.9 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DYCJFJRCWPVDHY-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPVJDWGCBDOOLG-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: CFROMQQFSYBIHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 3394 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.43, ALogP 3.72, HBA 5, HBD 1, PSA 63.79, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1Oc3ccc4[nH]c(C)cc4c3CN1CC2
InChIKey: KPZUVZJSQLBQHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 32589.6 nM (pChEMBL 4.489999771118164)
Descriptors: MW 350.42, ALogP 3.94, HBA 4, HBD 1, PSA 46.72, QED 0.76
Compound (SMILES): C[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: OTVSEAHLIUCIKT-ZETCQYMHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT by radiochemical assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 192.22, ALogP 1.63, HBA 3, HBD 1, PSA 55.17, QED 0.54
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: GVRIVFLIGBHYRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 5493.9 nM (pChEMBL 5.260000228881836)
Descriptors: MW 362.43, ALogP 4.1, HBA 4, HBD 1, PSA 54.56, QED 0.7
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: JPUTZCOAZTZEHB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.9, ALogP 4.85, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CO)C2
InChIKey: RNUCRXHRBPLYTA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of human PNMT K57A mutant
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 208.22, ALogP 0.6, HBA 4, HBD 2, PSA 75.4, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(C)c2C1O3
InChIKey: BLDNOAIVFGARLP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2827.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Oc4ccccc4)ccc2C1O3
InChIKey: QELYJMWPIJVOGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 3067.8 nM (pChEMBL 5.510000228881836)
Descriptors: MW 454.53, ALogP 5.89, HBA 5, HBD 1, PSA 63.79, QED 0.39
Compound (SMILES): NCC[C@H]1C[C@H]1c1c[nH]cn1
InChIKey: OTBYLNCJHFPRTL-NKWVEPMBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 151.21, ALogP 0.86, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UQCNKQCJZOAFTQ-ISWURRPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- diprenorphine from mu-K303E-receptor expressed in HEK 293
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 301.34, ALogP 0.75, HBA 5, HBD 2, PSA 70, QED 0.74
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZMHWWLNGSXCFPD-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 442.42, ALogP 1.75, HBA 9, HBD 3, PSA 113.52, QED 0.4
Compound (SMILES): COC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccccc2C1O3
InChIKey: QCKRJTMYXCHUDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 12612.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.4, ALogP 3.71, HBA 4, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): Cc1ccccc1CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WCFYDVIQAOFHDK-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZFPIEKGCAIJSAU-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 408.87, ALogP 1.38, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)c(C(=O)OC(C)C)c34)OC21
InChIKey: QPMSDLVPDBQHOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 2817 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3c(ccc4[nH]c(C)cc34)OC21
InChIKey: IWGSNHPEKKRXQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Evaluated for its binding affinity at human muscarinic receptor m3 by the displacement of [3H]NMS binding using membranes from transfected chinese hamster ovarian cell
Measurement: IC50 = 15293.8 nM (pChEMBL 4.820000171661377)
Descriptors: MW 320.39, ALogP 3.93, HBA 3, HBD 1, PSA 37.49, QED 0.74
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): Cc1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: RFGAQVIVJYKHHC-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): Clc1cc2c(cc1Cl)N1CCNC[C@@H]1CN2
InChIKey: DYCDNKQNLQYZCD-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 258.15, ALogP 2.2, HBA 3, HBD 2, PSA 27.3, QED 0.75
Compound (SMILES): Clc1cc2c(cc1Cl)N1CCNCC1CN2
InChIKey: DYCDNKQNLQYZCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 258.15, ALogP 2.2, HBA 3, HBD 2, PSA 27.3, QED 0.75
Compound (SMILES): COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O
InChIKey: NEBCAMAQXZIVRE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 338.31, ALogP 1.88, HBA 8, HBD 6, PSA 139.84, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KCQUOFKAISTLEW-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from K562 cell nucleoside transporter
Measurement: Ki = 19.87 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc2cccnc12
InChIKey: IQGLGXDCPZEOFC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of wild type non-phosphorylated N-terminal His6-tagged FGFR4 (G442 to E753 residues) (unknown origin) expressed in sf9 cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.27, ALogP 3.9, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(Cc4ccccc4)C(C)=O)C3)cc2)cc1
InChIKey: CYDOQDKDFWIELG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.68, ALogP 4.7, HBA 5, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNCC12
InChIKey: LSFRIVKFHJGLDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity for 5-HT2c (5-HT2C) by measuring [3H]inositol monophosphate fromation in CHO cells in which the human 5-HT2C receptor subtype was stably expressed
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 305.69, ALogP 2.09, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: FABDEVCIFFZYAX-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.52, ALogP 3.56, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(OC)c2)cc1
InChIKey: HDEHIKJIHIPSFM-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 413.52, ALogP 3.08, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): Nc1nc(O)c2c(CNc3ccc(Cl)cc3Cl)c[nH]c2n1
InChIKey: FDEHJWACBLVMNI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.17, ALogP 3.16, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1
InChIKey: KFCBTVHEUXNGGS-WRALFONMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 458.6, ALogP 4.39, HBA 4, HBD 3, PSA 67.43, QED 0.49
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)CC1
InChIKey: XXHMBXNVVGDXGP-JCYRPKCISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 470.64, ALogP 4.26, HBA 5, HBD 3, PSA 76.66, QED 0.45
Compound (SMILES): CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)CC1
InChIKey: ANEFYSGBRXOCQZ-WRALFONMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50282
Assay: In vitro inhibitory activity against matrix metalloprotease-9
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 440.61, ALogP 4.25, HBA 4, HBD 3, PSA 67.43, QED 0.51
Compound (SMILES): C[C@H]1CN(Cc2cc3ccccc3s2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QFJLMJRWKPOSKX-KSFYIVLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membranes
Measurement: Ki > 690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 351.51, ALogP 5.41, HBA 3, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(OC)cc2)s1)C3
InChIKey: MJYUGDRYDHXYRF-QGOAFFKASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 423.58, ALogP 5.1, HBA 5, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)s1)C3
InChIKey: PDRPREWEHSKOAN-QGOAFFKASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit [3H]NE reuptake at norepinephrine transporter from rat brain
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 393.55, ALogP 5.09, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: OXDRZZFMJQDBIL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 389.46, ALogP 4.11, HBA 5, HBD 0, PSA 68.38, QED 0.47
Compound (SMILES): COc1ccccc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
InChIKey: ARSREBXKSOCHHV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.48, ALogP 4.21, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(Oc2ccccc2)cc1
InChIKey: FRAPRBYWYDEKLY-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 475.59, ALogP 5.35, HBA 5, HBD 3, PSA 88.69, QED 0.31
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCC(C)C)cc2)cc1
InChIKey: UXKBFQZGWRNMCB-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 455.6, ALogP 4.1, HBA 5, HBD 3, PSA 88.69, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCc2ccccc2)cc1
InChIKey: BRBMCDOKBAMWPO-MHZLTWQESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against recombinant human cathepsin S activity
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 489.62, ALogP 5.13, HBA 5, HBD 3, PSA 88.69, QED 0.29
Compound (SMILES): Nc1nc(O)c2c(CNc3cc(Cl)ccc3Cl)c[nH]c2n1
InChIKey: JFFGNNBAXYCEKG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 324.17, ALogP 3.16, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): Fc1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MNTZHLHHOJLERY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 350.48, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.58
Compound (SMILES): O=c1c(-c2ccccc2C(F)(F)F)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: RCQYYHSZIQSZQA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor by the displacement of [125I]Enkephalin
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.46, ALogP 5.22, HBA 3, HBD 0, PSA 25.24, QED 0.57