lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: UZVYOKPDOYMPGP-LICLKQGHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.36, ALogP 1.27, HBA 5, HBD 3, PSA 117.63, QED 0.33
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2cc(Br)ccc21
InChIKey: GXFFVQWGMMQOAK-NSFLPQOVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.69, ALogP 5.2, HBA 4, HBD 3, PSA 73.73, QED 0.29
Compound (SMILES): N#C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=N)N1CCCCC1
InChIKey: PVLVDXARLIFVPR-SHOYQAJCSA-N
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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 300.32, ALogP 2.35, HBA 6, HBD 2, PSA 118.41, QED 0.38
Compound (SMILES): Cc1ccc(/N=C2\C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C/c2ccc(Cl)cc2)cc1
InChIKey: QMQNOQWCKYAACP-LDBZKYBXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.98, ALogP 6.11, HBA 4, HBD 1, PSA 55.05, QED 0.39
Compound (SMILES): N=C1N(/N=C/c2ccccc2)/C(=N/c2ccccc2)C(=S)N1c1ccccc1
InChIKey: QFBPZYKOVCWBFE-KUUIOYTKSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 383.48, ALogP 4.84, HBA 4, HBD 1, PSA 55.05, QED 0.52
Compound (SMILES): N=C(S)N/N=C/c1coc2ccc(F)cc2c1=O
InChIKey: SBKSXHPSEDGHSS-LNKIKWGQSA-N
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.27, ALogP 1.72, HBA 4, HBD 3, PSA 78.45, QED 0.33
Compound (SMILES): CSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: AUYZAAGSGFULLW-WUXMJOGZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.3, ALogP 1.92, HBA 4, HBD 3, PSA 68.47, QED 0.41
Compound (SMILES): CCO/C(O)=C(\C(=N)NCCCO)C(=O)c1ccccc1
InChIKey: CXQWSJKXCFLFAH-QINSGFPZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 292.34, ALogP 1.62, HBA 5, HBD 4, PSA 102.64, QED 0.15
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2ccccc21
InChIKey: IWPWSPFNBHWTHL-JNKFDQBJSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.79, ALogP 4.44, HBA 4, HBD 3, PSA 73.73, QED 0.33
Compound (SMILES): N=C(N/N=C/c1cccs1)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: QAAFWTVWOCRMTO-DJKKODMXSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.34, ALogP 3.43, HBA 6, HBD 2, PSA 85.62, QED 0.33
Compound (SMILES): N=C(S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: UBFGBNPTIDPPMR-LHHJGKSTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.25, ALogP 2.49, HBA 2, HBD 3, PSA 48.24, QED 0.32
Compound (SMILES): CC(=O)OC1COC(n2c(O)c(/N=N/C(=N)S)c3ccccc32)C(OC(C)=O)C1OC(C)=O
InChIKey: KGSVGKZPVAVPPG-GHVJWSGMSA-N
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.48, ALogP 2.62, HBA 11, HBD 3, PSA 161.86, QED 0.15
Compound (SMILES): COC(=O)c1ccc(Cn2c(O)c(/N=N/C(=N)S)c3ccccc32)o1
InChIKey: HEUOJDPWPMGZFR-VHEBQXMUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.38, ALogP 3.72, HBA 7, HBD 3, PSA 113.17, QED 0.22
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(=N)N1CCCCCC1
InChIKey: HIZSAVZDDKUQKB-SXXHWBMRSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 303.8, ALogP 3.48, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): CCOC(=O)n1c(O)c(/N=N/C(=N)S)c2cc(C)ccc21
InChIKey: VSFGLACRFIEPIO-FOCLMDBBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.35, ALogP 3.61, HBA 6, HBD 3, PSA 100.03, QED 0.34
Compound (SMILES): COc1ccc(C(=N)/C=C(\O)C(C)(C)C)cc1
InChIKey: WWQSDWVFTTUVGA-DDOSQFGYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 233.31, ALogP 3.55, HBA 3, HBD 2, PSA 53.31, QED 0.62
Compound (SMILES): N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCCCCC1
InChIKey: WQYBDDGWPPVYBG-SXXHWBMRSA-N
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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 287.34, ALogP 2.97, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): N=C1/C(=N/Nc2cccc(Cl)c2)C(=O)NN1c1ccccc1
InChIKey: JFEQXRSESIUMHS-RUHDWJSOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.75, ALogP 2.64, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): Cc1cccc2c1c(/N=N/C(=N)S)c(O)n2C1OC(CO)C(O)C(O)C1O
InChIKey: LLXCYLPTSFGQEP-VHEBQXMUSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.43, ALogP 0.58, HBA 9, HBD 7, PSA 163.88, QED 0.17
Compound (SMILES): N#C/C(=N\Nc1ccccc1F)C(=N)N1CCCCC1
InChIKey: AHRNUYWGTKTFEV-QFVQXBGYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.31, ALogP 2.58, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CC1CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: LHIMHWGGFSPKNN-ISLYRVAYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.4, ALogP 4.54, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)N2CCOCC2)cc1
InChIKey: MWXWETAQTDEZIP-BLOLUTEISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.32, ALogP 1.3, HBA 6, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: MYFRLZPLVLTIKG-ISLYRVAYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.39, ALogP 4.45, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): CCOc1ccc2c(c1)c(/N=N/C(=N)N)c(O)n2C
InChIKey: TUUYLRZUZDXKJH-FOCLMDBBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 261.29, ALogP 2.26, HBA 5, HBD 3, PSA 108.98, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(O)c(/N=N/C(=N)S)c3ccccc32)cc1
InChIKey: HCISABJHKXKDMN-QURGRASLSA-N
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 4.24, HBA 5, HBD 4, PSA 102.83, QED 0.24
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
InChIKey: DXVAKFMLUVWDMR-PCLIKHOPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 472.64, ALogP 5.02, HBA 7, HBD 2, PSA 94.85, QED 0.17
Compound (SMILES): Cl.N=C(N)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIKey: ASRSOVLIUYPMER-WPDLWGESSA-N
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.1, ALogP 2.61, HBA 3, HBD 4, PSA 110.61, QED 0.37
Compound (SMILES): CCCSC(=N)N/N=C/c1ccccc1O
InChIKey: QJGMILPVXAJMAR-MDWZMJQESA-N
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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.33, ALogP 2.39, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1
InChIKey: IOGIBCUQJOCULX-LVMDTKJSSA-N
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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 285.35, ALogP 2.45, HBA 5, HBD 2, PSA 84.5, QED 0.51
Compound (SMILES): CCCCSC(=N)N/N=C/c1ccccc1O
InChIKey: HUKIZSUOJDBGTC-NTEUORMPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 251.35, ALogP 2.78, HBA 4, HBD 3, PSA 68.47, QED 0.33
Compound (SMILES): CCN(CC)C(=N)/C(C#N)=N/Nc1ccccc1
InChIKey: XHKGNGBBOJVQME-FWILJLHHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.31, ALogP 2.3, HBA 4, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCCC2)cc1
InChIKey: QYMPACHMHMQLTD-ALKJHRAUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.38, ALogP 3.14, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
InChIKey: NCZUJHJGYMBGJG-LPYMAVHISA-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 430.56, ALogP 3.85, HBA 7, HBD 2, PSA 94.85, QED 0.3
Compound (SMILES): COc1cc2c3c(c1)c(/N=N/C(=N)S)c(O)n3C(C)(C)C=C2C
InChIKey: NMPRKKRYIYTRDX-VHEBQXMUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 330.41, ALogP 4.46, HBA 5, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(/N=N/C(=N)S)c(O)n2CC(=O)c1ccccc1
InChIKey: VHEGUUCPTADMTQ-QZQOTICOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.42, ALogP 4.19, HBA 6, HBD 3, PSA 100.03, QED 0.21
Compound (SMILES): Cc1ccc(N/N=C2/C(=N)N(c3ccccc3)NC2=O)cc1
InChIKey: DUIGWGVHCRFIQF-YNRUJBALSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 2.29, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=N)N1CCOCC1
InChIKey: DOCDPQYKUANKSI-FWILJLHHSA-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 257.3, ALogP 1.29, HBA 5, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCOCC2)cc1
InChIKey: XRQORULPOMYQFG-BLOLUTEISA-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 271.32, ALogP 1.6, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCOCC1
InChIKey: VWRFFODMCGNFPU-FWILJLHHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.29, ALogP 1.2, HBA 7, HBD 2, PSA 127.64, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(O)c(/N=N/C(=N)S)c3ccccc32)c1
InChIKey: AAXGRFUUGZCICR-QURGRASLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.43, ALogP 4.24, HBA 5, HBD 4, PSA 102.83, QED 0.24
Compound (SMILES): N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.O=[N+]([O-])O
InChIKey: NJPGMPJVUNDDCJ-WUBZALIBSA-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 310.39, ALogP 2.42, HBA 5, HBD 3, PSA 92.08, QED 0.39
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): CCO/C(O)=C(/C(=N)NC(=O)Nc1ccccc1)C(C)=O
InChIKey: DTCPVHBSNWYAIO-ACCUITESSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.31, ALogP 2.18, HBA 5, HBD 4, PSA 111.51, QED 0.29
Compound (SMILES): Br.N=c1scc(-c2ccccc2)n1/N=C/c1ccco1
InChIKey: SMIOUIMXEJUVIN-PZKBXWDHSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 269.33, ALogP 3.17, HBA 5, HBD 1, PSA 54.28, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(/N=C2\C(=S)N(c3ccc(C(=O)OCC)cc3)C(=N)N2/N=C/c2ccccc2)cc1
InChIKey: PPWWMEHILXUKFM-LCAPISIRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 527.61, ALogP 5.19, HBA 8, HBD 1, PSA 107.65, QED 0.24
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3c(C)ccc1c32
InChIKey: VFGNCQWEYISYNG-VHEBQXMUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.41, ALogP 4.76, HBA 4, HBD 3, PSA 73.73, QED 0.3
Compound (SMILES): COc1ccc2[nH]c(O)c(/N=N/C(=N)N)c2c1
InChIKey: AQGNCVVRLICTLW-CCEZHUSRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.23, ALogP 1.86, HBA 4, HBD 4, PSA 119.84, QED 0.36
Compound (SMILES): N#C/C(=N\Nc1ccc(F)cc1)C(=N)N1CCCCC1
InChIKey: WWBSPSFJRHDQLC-QFVQXBGYSA-N
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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 273.32, ALogP 2.58, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CSC(=N)N/N=C/c1ccc([N+](=O)[O-])cc1.I
InChIKey: NHMBMMPUEUHRQI-ICSBZGNSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.27, ALogP 1.82, HBA 5, HBD 2, PSA 91.38, QED 0.36
Compound (SMILES): N=C1SCC(=O)N1/N=C/c1ccccc1
InChIKey: JSILOAOKQUYXAC-RAVDOEDVSA-N
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 219.27, ALogP 1.53, HBA 4, HBD 1, PSA 56.52, QED 0.77
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: TUWASWOKSINXMU-VCHYOVAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.32, ALogP 2.08, HBA 3, HBD 3, PSA 83.49, QED 0.44
Compound (SMILES): CCN(CC)C(=N)/C(C#N)=N/Nc1ccc(C)cc1
InChIKey: MWAVANUKKAQYMB-BLOLUTEISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.34, ALogP 2.61, HBA 4, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): N#C/C(=N\Nc1ccc(Br)cc1)C(=N)N1CCOCC1
InChIKey: RZHVRHKZJWVBON-JAYOHMJJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.19, ALogP 2.05, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CCOc1ccc(N2C(=O)CC(SC(=N)N/N=C/c3cccs3)C2=O)cc1
InChIKey: CZPAKEPSTWFEPS-RGVLZGJSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.07, HBA 7, HBD 2, PSA 94.85, QED 0.34
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)N/N=C/c1ccccc1
InChIKey: OPHPDCSXLUQDSP-XJAGPNPVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.31, ALogP 2.68, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): CCSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: HNCKBYKZWDVOKJ-NTUHNPAUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.33, ALogP 2.31, HBA 4, HBD 3, PSA 68.47, QED 0.43
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1
InChIKey: SIEYPLBBVFUPJU-LVMDTKJSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 269.35, ALogP 2.75, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CCCSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: ZYSQXIWWMCFWQT-RIYZIHGNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 251.35, ALogP 2.7, HBA 4, HBD 3, PSA 68.47, QED 0.44
Compound (SMILES): CC1=CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cc(C)cc1c32
InChIKey: YLYYQECETGLXLP-VHEBQXMUSA-N
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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.41, ALogP 4.76, HBA 4, HBD 3, PSA 73.73, QED 0.3
Compound (SMILES): CCOc1ccc2c(c1)c(/N=N/C(=N)S)c(O)n2C
InChIKey: URTRJAKXOYQRPX-CCEZHUSRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.34, ALogP 3.23, HBA 5, HBD 3, PSA 82.96, QED 0.35
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(=N)N1CCCCC1
InChIKey: VHUJLKRWQVDTSN-BLOLUTEISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.32, ALogP 2.44, HBA 4, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CCCOC(=O)/C(C(=N)NCc1ccccc1)=C(/O)OCCC
InChIKey: JSFLKVPIMOJFEW-PEZBUJJGSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 320.39, ALogP 2.9, HBA 5, HBD 3, PSA 91.64, QED 0.21
Compound (SMILES): CC(C)(C)/C(O)=C/C(=N)c1ccccn1
InChIKey: GOTYRQQBDUMMGY-KHPLKFLISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 204.27, ALogP 2.94, HBA 3, HBD 2, PSA 56.97, QED 0.57
Compound (SMILES): CC(C)CC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIKey: MULWIEXWDNEWGW-SILNSSARSA-N
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.44, ALogP 4.07, HBA 5, HBD 2, PSA 110.08, QED 0.38
Compound (SMILES): N#C/C(=N\Nc1cccc(F)c1)C(=N)N1CCCCCC1
InChIKey: TXVKMIKESSPRPB-SXXHWBMRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.34, ALogP 2.97, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1ccc(/C(O)=C/C(=N)C(F)(F)F)c(O)c1
InChIKey: KXNGZJXCLPJRTB-XTVQSVGYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.2, ALogP 2.88, HBA 4, HBD 3, PSA 73.54, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)CC(SC(=N)N/N=C/c3ccnc4ccccc34)C2=O)cc1
InChIKey: RVISYDCWEFTQPC-DHRITJCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.49, ALogP 3.17, HBA 7, HBD 2, PSA 107.74, QED 0.28
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)cc1C
InChIKey: LGNUZGQUAFZFKS-XNTDXEJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)c(C)c1
InChIKey: LBIBVRVLWYKSPV-XNTDXEJSSA-N
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): N=C(N)N/N=C/c1ccc(N2CCOCC2)cc1.O=[N+]([O-])O
InChIKey: QLCDCJUPUOAAIE-NSPIFIKESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.3, ALogP 0.34, HBA 4, HBD 3, PSA 86.73, QED 0.41
Compound (SMILES): N=C(N/N=C/c1ccnc2ccccc12)SC1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: BOLKLTVHHLWMQK-BRJLIKDPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 482.36, ALogP 3.92, HBA 6, HBD 2, PSA 98.51, QED 0.25
Compound (SMILES): N=C(N)/N=N/C(=N\Nc1ccccc1)c1ccc(Cl)cc1
InChIKey: SNWJCFMLMXXLCT-PIYCVYLUSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.75, ALogP 3.46, HBA 3, HBD 3, PSA 98.98, QED 0.35
Compound (SMILES): CCOC(=O)/C(C(=N)NCCCO)=C(\O)OCC
InChIKey: BTVKAFRVGBUYEI-CSKARUKUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.29, ALogP 0.3, HBA 6, HBD 4, PSA 111.87, QED 0.12
Compound (SMILES): CC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=N)O1
InChIKey: WSMUYSMZHDOAOV-MRLOBBHZSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 24099 nM (pChEMBL 4.619999885559082)
Descriptors: MW 238.2, ALogP 1.18, HBA 6, HBD 1, PSA 104.96, QED 0.48
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1
InChIKey: RFVQZGPUMFYQHO-CAPFRKAQSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 525.47, ALogP 6.05, HBA 7, HBD 1, PSA 78.25, QED 0.26
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
InChIKey: NREHWXSTCZQXEU-XDJHFCHBSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 515.47, ALogP 6.59, HBA 7, HBD 1, PSA 78.25, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)CC(C)C)C(C)C
InChIKey: YMICSNQVBRVWNV-IXPDVYBYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 846.99, ALogP -0.6, HBA 10, HBD 11, PSA 297.08, QED 0.05
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: IYLGSJULQPVTHE-MGZZYCNSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 794, ALogP -0.11, HBA 9, HBD 8, PSA 290.94, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
InChIKey: OULVEDCESLJVTF-JIJFFJHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1332.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FADLVCDNYZFOEO-USWYQPAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1460.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: SKMWAJVFHBLZHW-CXWHUAPYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 6.61 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1063.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: OKGCNAOSNABJCN-LBBUGJAGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 864.06, ALogP -0.67, HBA 10, HBD 10, PSA 319.55, QED 0.03
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: XJDBEYLBPMSDAA-QQOSZXOGSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 889.03, ALogP -0.03, HBA 11, HBD 10, PSA 303.15, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: VBWCWPJWZXWWHK-BHSUFKTOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of CCK-8 from CHO cell membranes expressing human Cholecystokinin type A receptor
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 668.75, ALogP 1.42, HBA 6, HBD 7, PSA 212.58, QED 0.09
Compound (SMILES): CCOC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: VJMHXMWDFCWPNU-VRVIZNQOSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 889.07, ALogP 0.83, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): CCOC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: VJMHXMWDFCWPNU-QOZRXYRLSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 889.07, ALogP 0.83, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): CCCC[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: PAUDRDJDSVHLDY-JOYWOGEQSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 873.07, ALogP 1.6, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): CCCOC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: ZKTUANAPOVMURU-YOQXABJRSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 889.07, ALogP 0.84, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): COC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: AVXFGVMSBMVTAT-NSTJOIDWSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 861.02, ALogP 0.06, HBA 10, HBD 10, PSA 286.08, QED 0.05
Compound (SMILES): CCOC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: AYBYPZJLRIZSSC-ACTMPAEPSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 875.04, ALogP 0.45, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](COCCC(C)C)CC(C)C)C(C)C
InChIKey: BNPBRPSRBCTNQA-CIXMYUOOSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 917.13, ALogP 1.47, HBA 10, HBD 10, PSA 286.08, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: AUNGKQSALROPBD-SPHRTFCLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1273.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: NIPLHZNIWSTWML-AMKBAOGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1176.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MMZLBQPGELEPMU-CVUOCSEZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 907.09, ALogP -2.81, HBA 11, HBD 12, PSA 383.95, QED 0.03
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: CCVDOQFVESBYNR-FDFFVGMESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q28642
Assay: In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction.
Measurement: Kd = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 718.86, ALogP -0.23, HBA 8, HBD 7, PSA 246.77, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: VALZGHVIZHEYSJ-LKYFVMGBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1402.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: QHQOLFHYWGXCPO-IIZANFQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 750.9, ALogP -1.35, HBA 9, HBD 9, PSA 290.45, QED 0.04