lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(C#CCCCCCCCCC[n+]1ccccc1)#CCCCCCCCCC[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WNWWBXZVLOZGOJ-UHFFFAOYSA-L
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.73, ALogP 7.21, HBA 0, HBD 0, PSA 7.76, QED 0.13
Compound (SMILES): CC[N+](C)(CC)CCCCOc1ccc2c(c1)C(=O)c1cc(OCCCC[N+](C)(CC)CC)ccc1-2.[I-].[I-]
InChIKey: PVYJGQMNZLHRFK-UHFFFAOYSA-L
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.74, ALogP 6.19, HBA 3, HBD 0, PSA 35.53, QED 0.18
Compound (SMILES): C[N+]1([C@H](CO)Cc2c[nH]c3ccccc23)Cc2ccccc2C1.O=S(=O)([O-])c1ccccc1
InChIKey: SITXDZZLKYHOOV-FERBBOLQSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.42, ALogP 3.23, HBA 1, HBD 2, PSA 36.02, QED 0.71
Compound (SMILES): CC[n+]1ccc(C[n+]2ccccc2)c2ccccc21.[I-].[I-]
InChIKey: WTRMYWFCFNHJNB-UHFFFAOYSA-L
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.34, ALogP 2.48, HBA 0, HBD 0, PSA 7.76, QED 0.63
Compound (SMILES): CCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCC)cc2)cc1.[I-].[I-]
InChIKey: HXEUFPDBSZGCJU-UHFFFAOYSA-L
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 354.58, ALogP 5.87, HBA 0, HBD 0, PSA 7.76, QED 0.31
Compound (SMILES): NC(=O)c1ccc[n+](CCC[n+]2cccc(C(N)=O)c2)c1.[Br-].[Br-]
InChIKey: FCTKKXXFUCSLCK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.34, ALogP -0.45, HBA 2, HBD 2, PSA 93.94, QED 0.7
Compound (SMILES): C[N+](C)(C)CCNC(=O)c1cc[n+](Cc2ccccc2)c(C=NO)c1.[I-].[I-]
InChIKey: AQXXQFDEDPQWRZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.44, ALogP 1.27, HBA 3, HBD 2, PSA 65.57, QED 0.26
Compound (SMILES): C[n+]1c(-c2ccccc2)cc(CCCCc2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KMUFGPXZDICCOH-UHFFFAOYSA-L
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 546.76, ALogP 8.57, HBA 0, HBD 0, PSA 7.76, QED 0.13
Compound (SMILES): C#CC[N+]1(CC#Cc2ccc(C#CC[N+]3(CC#C)CCOCC3)cc2)CCOCC1.[Br-].[Br-]
InChIKey: QVBUHESJSWRZJL-UHFFFAOYSA-L
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.54, ALogP 1.35, HBA 2, HBD 0, PSA 18.46, QED 0.56
Compound (SMILES): Oc1ccc[n+](CCCCC[n+]2cccc(O)c2)c1.[Br-].[Br-]
InChIKey: GEQWFMFYZHBVQI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.34, ALogP 1.54, HBA 2, HBD 2, PSA 48.22, QED 0.61
Compound (SMILES): Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-]
InChIKey: HNONEKILPDHFOL-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.38, ALogP 3.69, HBA 3, HBD 1, PSA 42.15, QED 0.42
Compound (SMILES): CCn1c(C)[n+](CCOCC[n+]2c(C)n(CC)c3cc(Cl)c(Cl)cc32)c2cc(Cl)c(Cl)cc21.[I-].[I-]
InChIKey: CITIENZKWPSDEM-UHFFFAOYSA-L
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 530.33, ALogP 6.16, HBA 3, HBD 0, PSA 26.85, QED 0.2
Compound (SMILES): Cc1c(Nc2scc(-c3ccccc3)[n+]2-c2ccccc2)c(=O)n(-c2ccccc2)n1C.[Br-]
InChIKey: IIMYJBPXXPSQAY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.56, ALogP 5.23, HBA 5, HBD 1, PSA 42.84, QED 0.38
Compound (SMILES): CC(=O)[O-].CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccc(O)cc4c3c(C)c2c1
InChIKey: WHMNPIDOCVCZKA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.5, ALogP 4.43, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIKey: PYNGDRPNACKKCY-WLOGLECFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.61, ALogP 5.45, HBA 2, HBD 2, PSA 31.82, QED 0.37
Compound (SMILES): CC(=O)[O-].COc1ccc(C[n+]2c(-c3ccc(OC)cc3)n(CCCn3c(-c4ccc(O)c(OC)c4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1
InChIKey: ZAVGJXVUOMOWAE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 737.76, ALogP 8.2, HBA 8, HBD 2, PSA 111.85, QED 0.12
Compound (SMILES): C[N+]1(C)C2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-]
InChIKey: NEDVJZNVOSNSHF-MYLLRIMASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CC(C)(C#CCCCCC#CC(C)(C)[N+](C)(C)C)[N+](C)(C)C.[I-].[I-]
InChIKey: KVJHNGALKDBNEA-UHFFFAOYSA-L
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.54, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC(C)O.Cc1ccc(-c2csc(Nc3ccccc3)[n+]2CCc2ccccc2)cc1.[Br-]
InChIKey: UMSGEYUVICRPDM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.53, ALogP 6, HBA 2, HBD 1, PSA 15.91, QED 0.41
Compound (SMILES): N#CC[N+]1(Cc2ccccn2)CCCC1.O=S(=O)([O-])c1ccccc1
InChIKey: OJPUAKBCOCCESD-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 202.28, ALogP 1.72, HBA 2, HBD 0, PSA 36.68, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Cl-]
InChIKey: DXJBEEIZARNJPK-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.36, ALogP 2.68, HBA 4, HBD 1, PSA 52.02, QED 0.75
Compound (SMILES): Cc1ccc2c(C)c3ccc4ccccc4c3c[n+]2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HATVKTFKFQUYGO-UHFFFAOYSA-M
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 258.34, ALogP 4.35, HBA 0, HBD 0, PSA 4.1, QED 0.25
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2n[n+](-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: JGZOZOWMRXCXSV-UHFFFAOYSA-M
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 315.42, ALogP 4.75, HBA 2, HBD 0, PSA 16.77, QED 0.5
Compound (SMILES): [Br-].c1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIKey: HYPVVDDMDISSNN-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 344.46, ALogP 4.7, HBA 3, HBD 1, PSA 28.8, QED 0.53
Compound (SMILES): [Br-].c1ccc(Nc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIKey: VNOTVCHVYQVXGB-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.44, ALogP 4.83, HBA 3, HBD 1, PSA 28.8, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.O=S(=O)([O-])O
InChIKey: NNBFNNNWANBMTI-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 385.58, ALogP 5.95, HBA 1, HBD 0, PSA 6.25, QED 0.53
Compound (SMILES): C[N+](C)(C)CC1CCCC(C[N+](C)(C)C)C1=O.[I-].[I-]
InChIKey: SDWPXURNHIOGNO-UHFFFAOYSA-L
Target: ATP-binding cassette sub-family B member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP58
Assay: PUBCHEM_BIOASSAY: Dose Response of Flow Cytometric HTS Screen for inhibitors of the ABC transporter ABCB6 for Cherry Pick01. (Class of assay: confirmatory) 
Measurement: EC50  4138 nM (pChEMBL 5.382999897003174)
Descriptors: MW 242.41, ALogP 1.38, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
InChIKey: VMXUWOKSQNHOCA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Inhibition of [125I]APT binding to histamine H2 receptor in guinea pig cerebral membranes.
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 314.41, ALogP 1.46, HBA 7, HBD 2, PSA 83.58, QED 0.38
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc2ccccc12)C(=O)O
InChIKey: IDLZMLNYGAEJTA-STQMWFEESA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 289.29, ALogP 1.22, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccc2ccccc2c1)C(=O)O
InChIKey: LTFXYWCJECGAOX-STQMWFEESA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.29, ALogP 1.22, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): CO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: FDQLAEMVGNHRBH-HRFVKAFMSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 1
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 163.13, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.46
Compound (SMILES): C#CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: OKICQDFBWUMTDE-QXAKKESOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 281.4, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC(Cc1ccccc1)NC1CC2c3ccccc3CCc3cccc1c32
InChIKey: DNSDIYWJKBRJKP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 353.51, ALogP 5.58, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): c1ccc(CCNCCC2c3ccccc3Sc3ccccc32)cc1
InChIKey: BTFWDABQNDILAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 345.51, ALogP 5.51, HBA 2, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccccc1)N2C.Cl
InChIKey: LTKIILYBJZQLLW-QNIIYNMLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Tested for the binding affinity towards Norepinephrine transporter in rat cerebral cortex by displacing [3H]nisoxetine radioligand
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: XKPQNKQIAFRTGO-OYSBIVGRSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of europium-labeled galanin from human GalR1 expressed in HEK293 EBNA cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 2196.72
Compound (SMILES): CCCCc1nc(Cl)c(C[O-])n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1.[Li+]
InChIKey: PMPLLRMNHUDSPZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 461.96, ALogP 4.54, HBA 7, HBD 2, PSA 97.44, QED 0.35
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: QEXACAZNQMMROC-AYGOVYNNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 723.91, ALogP 4.09, HBA 8, HBD 5, PSA 187.26, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: YLZJDTWDUXGNGQ-KDXIPBEISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 667.85, ALogP 3.33, HBA 7, HBD 5, PSA 178.03, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: ZPWKVMAYCMIMPO-KJBNLFAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 683.85, ALogP 3.17, HBA 8, HBD 5, PSA 187.26, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: GKJKDBJJJCYMPS-BRAULPTRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 705.9, ALogP 3.66, HBA 8, HBD 5, PSA 178.64, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)COc1ccccc1)C(O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: MRCDCBFNFBQWQV-WOECRGELSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 684.83, ALogP 2.84, HBA 9, HBD 5, PSA 195.46, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)C(C(=O)Cc1ccccc1)C(O)C(=O)O)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: WVFVYHKXJBDHSE-WOECRGELSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 668.83, ALogP 3, HBA 8, HBD 5, PSA 186.23, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: BGPNTBTZDFVHQN-AYGOVYNNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 707.91, ALogP 4.26, HBA 7, HBD 5, PSA 178.03, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: YKGFCXAVGLYHPE-BRAULPTRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 689.9, ALogP 3.82, HBA 7, HBD 5, PSA 169.41, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
InChIKey: YLZJDTWDUXGNGQ-KJBNLFAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin at pH 6
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 667.85, ALogP 3.33, HBA 7, HBD 5, PSA 178.03, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)NC
InChIKey: GYZFFPINSQRJFN-RFFIBUQPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity towards p56 Lck tyrosine kinase SH2 domain using scintillation proximity assay (SPA)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 687.64, ALogP -0.82, HBA 9, HBD 9, PSA 286.86, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC
InChIKey: IWTGIFJJNUPIOB-OZIPUQOZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 623.84, ALogP 3.82, HBA 6, HBD 5, PSA 149.52, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC)C(C)C
InChIKey: BQIUCGSEMHLJLL-BGWHZYJYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 679.95, ALogP 5.09, HBA 6, HBD 5, PSA 149.52, QED 0.12
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC)C(C)C)N1CCC(Cc2ccccc2)(NC(=O)OCc2ccccc2)C1=O
InChIKey: QMXKHSWHJCCJOX-BGKFPNIYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 855.13, ALogP 6.48, HBA 8, HBD 5, PSA 179.06, QED 0.07
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)[C@H](C)CC)C(C)C
InChIKey: HFIJSBCUFNHKKK-TYUXPUMBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 829.1, ALogP 6, HBA 8, HBD 6, PSA 187.85, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: XIZSMQBWVQNHCA-PVMXTDDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin from lyophilized human plasma
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1210.5
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](SC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: ADMSLPHZKPUGJN-PVMXTDDOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin from lyophilized human plasma
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1227.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[S+]([O-])C[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: YLZYXSULTYKTTL-QOHSLSENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin from lyophilized human plasma
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1243.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: ZKASXDKOZRZPEZ-VEXQBUDCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin from lyophilized human plasma
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1151.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)NCCc1ccccc1
InChIKey: KTNMEWBEYWYQSV-XHKUZNMESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 865.13, ALogP 4.33, HBA 8, HBD 7, PSA 237.33, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KEEZVXMJCKCGLC-VIILGPODSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 908.15, ALogP 3.18, HBA 9, HBD 8, PSA 280.42, QED 0.04
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: ZOJRIIKDWIWMSX-QKLPRUSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 908.15, ALogP 3.18, HBA 9, HBD 8, PSA 280.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AXNQQGQZHIVZCD-SUZQRGGESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 894.12, ALogP 2.84, HBA 9, HBD 9, PSA 289.21, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NNNUTEPNNOOBRI-VIILGPODSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 908.15, ALogP 3.18, HBA 9, HBD 8, PSA 280.42, QED 0.04
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIKey: DLWUYAIVWSGEIY-JEOCPTAUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The concentration producing 50% inhibition of renin activity in monkey plasma was determined by radioimmunoassay.
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 760.9, ALogP -0.47, HBA 10, HBD 6, PSA 198.87, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZMPYEWBSIIOTIB-QKLPRUSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 908.15, ALogP 3.18, HBA 9, HBD 8, PSA 280.42, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N(C)[C@@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OOIZGCFIXBKKLF-VIILGPODSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 908.15, ALogP 3.18, HBA 9, HBD 8, PSA 280.42, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN)C(N)=O
InChIKey: WRWSSQAMKRXZKE-FKEBYFGASA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 528.74, ALogP 0.56, HBA 7, HBD 7, PSA 202.66, QED 0.09
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: QFQLQGXEUJCFSI-WMLDXEAASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: WIOLLGYPCJSTSN-VDVKDMFPSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Ability to inhibit papain was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 552.68, ALogP 1.79, HBA 6, HBD 5, PSA 178, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC=O)Cc1ccccc1
InChIKey: JUBVWCCZSZVBDN-QUKDMSEQSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Ability to inhibit papain was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 566.7, ALogP 2.18, HBA 6, HBD 5, PSA 178, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C=O)Cc1ccccc1
InChIKey: WIOLLGYPCJSTSN-PQVVKJAFSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Ability to inhibit papain was evaluated by amidolytic method using fluorogenic or chromogenic substrates
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 552.68, ALogP 1.79, HBA 6, HBD 5, PSA 178, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc3ccc(O)cc3)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZGOVYTPSWMLYOF-QEADGSHQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to Endothelin A receptor in the rat aorta
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2657.12
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: UGTRJJZQLVHLJP-AVJBKXAUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro Oxytocin receptor antagonistic activity against rat uterine strips
Measurement: Kd = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1035.26
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: NZUJZZYRLDMVRU-ASWZRQDNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro Oxytocin receptor antagonistic activity against rat uterine strips
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1050.28
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)NCCCC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H]3CCCN3C2=O)NC1=O
InChIKey: QJMWNLVBJUTFAV-WOIICZIHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro Oxytocin receptor antagonistic activity against rat uterine strips
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1033.24
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)NCCCC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H]3CCCN3C2=O)NC1=O
InChIKey: BIISXYIAKVPGRD-BYFUSKEGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro Oxytocin receptor antagonistic activity against rat uterine strips
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 990.18, ALogP -2.78, HBA 14, HBD 11, PSA 359.52, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: IFOWJNCHQURXSV-ASWZRQDNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: In vitro Oxytocin receptor antagonistic activity against rat uterine strips
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1051.26
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O
InChIKey: WMIYXLYUSXGLJD-MYXWKSQRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 663.86, ALogP 2.35, HBA 7, HBD 5, PSA 149.1, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: PRDAIONOCJACSU-HLMQIWOKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in cord blood mononuclear cells (CBMC) infected with HIV -1 TC354 strain
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 750.94, ALogP 3.71, HBA 8, HBD 6, PSA 170.78, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: QCJUNBVOLRPXTN-DCTRXQMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 750.98, ALogP 2.4, HBA 8, HBD 7, PSA 186.99, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@@H]2Cc3ccc(cc3)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)Cc2ccc(cc2)OCCCNC1=O
InChIKey: IQTJOKWDQPOLTH-AKXCMPQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 693.89, ALogP 2.41, HBA 8, HBD 6, PSA 167.12, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: IPMMRFCBYFNVNO-VUFXOVIRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 566.74, ALogP 3.75, HBA 6, HBD 4, PSA 117.79, QED 0.39
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(cc2)OCCCNC1=O
InChIKey: RFUKEYSMPSCDLJ-OMNZJWBCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.77, ALogP 3.11, HBA 7, HBD 5, PSA 138.02, QED 0.3
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CCOC2)Cc2ccc(cc2)OCCCNC1=O
InChIKey: BIJNHCLUEIIWJZ-SPDHNKRQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 610.75, ALogP 2.1, HBA 8, HBD 5, PSA 147.25, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)Cc2ccc(cc2)OCCCNC1=O
InChIKey: CCJQIKDICHANAW-GMHIYEQCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 614.79, ALogP 3.33, HBA 6, HBD 5, PSA 128.79, QED 0.24
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)Cc2ccccc2)cs1
InChIKey: VFZAWGZAEVCXFB-OQJLRFEOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 829.02, ALogP 2.45, HBA 9, HBD 7, PSA 254.01, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1
InChIKey: XTXRNJJTZHWRSF-UDZIDEPISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 835.06, ALogP 2.88, HBA 9, HBD 8, PSA 262.8, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CXAHXZIGOZKURI-SXOGPPDMSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1090.34
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PUHFKIAHJYNLBU-NKKDIBGVSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1005.23
Compound (SMILES): CC(CO)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NNSRXNWUJQJDLG-CXFCIHOKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 347.54, ALogP 4.09, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HABYHHAEXZCLGB-UTDMHOMASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 333.52, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CC(O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: FALPKPIDNYEDKA-UFPODXOJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 349.51, ALogP 2.96, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: YUHIFVMSEYTRAA-SRXSEYSHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 676.75, ALogP -2.4, HBA 10, HBD 10, PSA 286.5, QED 0.06
Compound (SMILES): CCN(CC)C(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BTKBEJLAMADJOP-ZTCDIMTASA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 444.7, ALogP 5.75, HBA 2, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CCN(CC)C(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AMMUGGRFIMMQNM-LOHHOHLDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 416.65, ALogP 4.97, HBA 2, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: QCOVSQLAPAEAOJ-IVOIAEMASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 686.83, ALogP -0.73, HBA 9, HBD 8, PSA 240.41, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: LNTHYFBRDWGWNY-YGQHUFLISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 645.73, ALogP -1.03, HBA 9, HBD 8, PSA 248.61, QED 0.08
Compound (SMILES): CC(CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: RXSYLSNVSLSWLF-VZXULOSCSA-M
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 389.58, ALogP 4.97, HBA 2, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CC(C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: YYCUWBQVSXIUSK-NXLSGPFYSA-M
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vitro antagonist activity against rat prostatic androgen receptor (AR)
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 361.53, ALogP 4.19, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: CBUKLMANAVWKNJ-YSLRPICCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 975.04, ALogP -5, HBA 15, HBD 14, PSA 428.33, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: MCKZLTPEGNGXFT-GPYRIXEGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 660.75, ALogP -2.09, HBA 10, HBD 9, PSA 274.63, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(CC(=O)O)cc1)NC(C)=O)C(=O)O
InChIKey: VGUWABWDFSPZNX-YDPDSYDBSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 636.66, ALogP -0.32, HBA 8, HBD 8, PSA 265.6, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(C)C)C(=O)NCc1ccccc1
InChIKey: UJCPZSLFPDBYMS-NTHTWLDHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: 50% inhibitory concentration of competitive binding against human Peptidyl-prolyl isomerase activity using uncoupled assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 666.82, ALogP 0.94, HBA 7, HBD 6, PSA 194.49, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)S
InChIKey: AYMOTDQQAAKWQI-XZEJUNMKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 503.69, ALogP 0.84, HBA 8, HBD 5, PSA 147.82, QED 0.16
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@H](C)C1CCCCC1)[C@@H](C)O
InChIKey: OQVZHXKPUFQFGF-GLWKFGRTSA-N
Target: HLA class II histocompatibility antigen, DR beta 3 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P79483
Assay: Ability to compete for binding to Class II MHC using ELISA assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 763.98, ALogP 0.93, HBA 9, HBD 7, PSA 240.57, QED 0.09