lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12.O.O.O
InChIKey: LACQPOBCQQPVIT-HOVKCWTLSA-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CC1=C(CO)C(=O)OC([C@@H](C)C2CC[C@H]3C4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)C4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-HFGAXBGYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): Cc1cc(C)c(-c2cc([C@H](C)O/N=C3/[C@H]4O[C@H]4[C@@H](O)[C@H]4[C@H]3CCn3c(=O)n(-c5ccccc5)c(=O)n34)on2)c(C)c1
InChIKey: IYQFJRWGCURKTE-NIDJPEDUSA-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 557.61, ALogP 3.22, HBA 11, HBD 1, PSA 129.31, QED 0.29
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@H](O)/C=C\C(=O)O1
InChIKey: KQNZDYYTLMIZCT-RCOQJRSISA-N
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@@H]2[C@H]3C)cc1
InChIKey: WSCCZHJZVDZUSC-BHOULKKZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.45, ALogP 4.16, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): CC1=C[C@H]([C@@H]2/C(=N\O)C=C(C)CC2(C)C)[C@@H](O)C(C)(C)C1
InChIKey: JFSZVSHUGZIAMG-PUBKMSNPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.44, ALogP 4.16, HBA 3, HBD 2, PSA 52.82, QED 0.43
Compound (SMILES): COC(=O)CC1C(C)(C)C(=O)C2CC3=C(CC[C@]4(C)C3=CC(=O)OC4c3ccoc3)[C@@]1(C)C2=O
InChIKey: XLRKFSDSKCYZBE-XNUKVDOUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.53, ALogP 4.28, HBA 7, HBD 0, PSA 99.88, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]21OC(C)=O
InChIKey: PHEDXBVPIONUQT-GQPQGOGBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): CCC(C)C(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@](C)(C2=O)C(CC(=O)OC)C1(C)C
InChIKey: OVTKCGJIOHGDAN-UOGNMDALSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 554.68, ALogP 5.75, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): C/C=C\C1=C(CO)C(=O)[C@@H]2O[C@H]2C1=O
InChIKey: MBCPVQLLSPBHSA-IHWYPQMZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 194.19, ALogP -0.23, HBA 4, HBD 1, PSA 66.9, QED 0.62
Compound (SMILES): CC1=C(O)C(=O)[C@H]2O[C@H]2C1=O
InChIKey: ATFNSNUJZOYXFC-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 154.12, ALogP -0.26, HBA 4, HBD 1, PSA 66.9, QED 0.49
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@@H]1[C@H]3O
InChIKey: UEUFJJPZLIPDPY-AJALUEKKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.28, ALogP -0.74, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)O[C@H]2[C@@H]1C
InChIKey: IUPCWCLVECYZRV-BCJGNPDCSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 581.75, ALogP 2.67, HBA 10, HBD 2, PSA 135.13, QED 0.27
Compound (SMILES): C/C=C\C1=C(CO)C(=O)[C@@H]2O[C@]2(CC=C(C)C)C1=O
InChIKey: UZCMWLOJYKFGQB-OZIKNWMFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.3, ALogP 1.5, HBA 4, HBD 1, PSA 66.9, QED 0.62
Compound (SMILES): CCOC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@H]3O[C@@H]32)C1
InChIKey: OZOMYOORCOATGC-RTVRGBPTSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.11, ALogP 0.69, HBA 6, HBD 0, PSA 77.49, QED 0.55
Compound (SMILES): COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: INDUNANCUDNZJY-XIPCSZHKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.62, ALogP 4.66, HBA 8, HBD 0, PSA 109.11, QED 0.42
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-FVEFGIFQSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  513.98 nM (pChEMBL 6.289000034332275)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: AMIHUYQKNJHXPT-YFEARMNXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-QVOMUQBLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC(=O)O)NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: WEGMWHQAGOCAEG-ZFEUQSEBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonistic activity against mouse Melanocortin 3 Receptor
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 2573.05
Compound (SMILES): O=C(O)[C@@H]1[C@@H](C(=O)O)[C@]23C[C@@]2(C(=O)O)[C@]2(C(=O)O)CCC3=C3CCC[C@@]312
InChIKey: WDFFTASVTGENSX-ROINTHAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.33, ALogP 1.21, HBA 4, HBD 4, PSA 149.2, QED 0.55
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2\CC[C@@]4(O)C6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@@]3(O)C1C5.Cl.Cl
InChIKey: VIAIHLLKDJKEKM-HOQHGZPCSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 650.78, ALogP 3.28, HBA 10, HBD 4, PSA 130.58, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)O[C@@]1(c3ccsc3)Cc3cc(C#N)ccc3[C@@H]2O1
InChIKey: RJLPWWSNKPFKNB-UNMCSNQZSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 377.46, ALogP 4.76, HBA 5, HBD 0, PSA 59.32, QED 0.72
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@]1(C(=O)O)CCCC(C)(C)C1CC2
InChIKey: QRYRORQUOLYVBU-LGTGAQBVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): C=C1C(=O)C23C(O)C1CCC2[C@]12CO[C@@]3(O)C(O)C1C(C)(C)CC[C@H]2O
InChIKey: SDHTXBWLVGWJFT-LGCBLANNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): C[C@@H]1OC(OC2C(OC3CC[C@@]4(C)C5CC=C6C7CC(C)(C)CC[C@@]7(C(=O)O)CCC6(C)C5(C)CCC4[C@]3(C)CO)OCC(O)C2O)C(O)C(O)C1O
InChIKey: KEOITPILCOILGM-MOTZQAOMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 750.97, ALogP 3.52, HBA 11, HBD 7, PSA 195.6, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-BSYKJNSZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): CC(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12.Cl
InChIKey: BHJJQTHZDIKNSH-PMZKPNFASA-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 456.5, ALogP 1.53, HBA 8, HBD 5, PSA 161.39, QED 0.43
Compound (SMILES): CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(N)C2O)CC2O[C@@](O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)[C@H](C)C1O)CC(O)C2C(=O)O
InChIKey: APKFDSVGJQXUKY-KMFSDDTRSA-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 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): O=c1oc2ccccc2c2c1[C@H]1O[C@](c3ccsc3)(Cc3c1ccc1ccccc31)O2
InChIKey: WSZOLPLBXAYCET-JYFHCDHNSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 424.48, ALogP 5.92, HBA 5, HBD 0, PSA 48.67, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C(C(=O)OC)C3C(=O)OC
InChIKey: WHLBJYJRCRPTSP-JFPLJSMKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 578.57, ALogP 1.71, HBA 11, HBD 0, PSA 137.98, QED 0.27
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C
InChIKey: VRTWBAAJJOHBQU-KMWAZVGDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 889.02, ALogP 8.61, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CC(=O)NC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N3)cc1
InChIKey: RLPBDPAXQRWPCN-ZIQPJAMOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1583.86
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCC(=O)NCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N3)cc1
InChIKey: RXTUQLFCSOLLND-IKVDXNGOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 5
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1611.91
Compound (SMILES): O=c1cccc2n1C[C@H]1CNC[C@H]2C1
InChIKey: ANJTVLIZGCUXLD-RKDXNWHRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 190.25, ALogP 0.55, HBA 3, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-AWCPWCJTSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccs1
InChIKey: QRMITMXJSQXKJS-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.32, ALogP 3.65, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=S(=O)(O)c1ccc([O-])c2ncccc12.O=S(=O)(O)c1ccc([O-])c2ncccc12.[Zn+2]
InChIKey: RRMHYLZMKFYSRT-UHFFFAOYSA-L
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.22, ALogP 1.19, HBA 4, HBD 2, PSA 87.49, QED 0.71
Compound (SMILES): CCSCCCCC(c1ccc(O)cc1)C(C)(CC)c1ccc(O)cc1
InChIKey: JCDRAYIOBFSNHU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BclXL by FP assay
Measurement: Ki = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 372.57, ALogP 6.47, HBA 3, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccc(OC)c(OC)c4)CC(=O)N23)cc1
InChIKey: SVKSSWZXLVXEJI-SUHMBNCMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 525.61, ALogP 4.12, HBA 5, HBD 1, PSA 84.1, QED 0.39
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3N2C1=O
InChIKey: YMEXHIACKAXZLZ-QNOWPQSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: pA2 value for human Melanocortin-4 receptor
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1082.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: UVUOMESIOOEXGA-MCIUMEGRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Activity of cyclic alpha MSH analogues at human melanocortin receptor Melanocortin 5 receptor
Measurement: EC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 1096.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-KYFADEEDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1419.66
Compound (SMILES): CC(C)(S)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)S)C(=O)O
InChIKey: RILFYUXURMDFOY-WMIMKTLMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of opioid receptor kappa
Measurement: Ki = 2218 nM (pChEMBL 5.650000095367432)
Descriptors: MW 647.82, ALogP 0.58, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RLPFKKCEQVABBW-WGCJGFSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for the agonistic activity against Opioid receptor kappa 1 in rabbit vas deferens.
Measurement: IC50 = 12.75 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1435.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MAGOLJWDWUGTHL-HPRGOQFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for the agonistic activity against Opioid receptor kappa 1 in rabbit vas deferens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1603.9
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: HOHGNWXRMOTGET-IMJQSTHTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for the agonistic activity against Opioid receptor kappa 1 in rabbit vas deferens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1508.76
Compound (SMILES): O=C(O)c1cc2c(cc1S(=O)(=O)O)[C@H]1[C@@H](C3[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIKey: QCIIYEDWVXHYTF-KRWOLQFUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 797.79, ALogP 8.74, HBA 3, HBD 2, PSA 91.67, QED 0.23
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCC[C@H]3O[C@]23c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: RPDDICVPGCXVNP-WJKNNABDSA-M
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibition of [3H]-PGF-2 binding to human Prostanoid FP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 6.11, HBA 5, HBD 1, PSA 85.09, QED 0.31
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1C(=O)N(C)C(=O)C13
InChIKey: HVNYVUGRQSRESO-PQNSTXIBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 545.55, ALogP 1.36, HBA 9, HBD 0, PSA 122.76, QED 0.31
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@H](/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]3OC(C)=O)[C@@H]1O
InChIKey: SDZRWUKZFQQKKV-DOTFESBXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.63, ALogP 2.92, HBA 6, HBD 3, PSA 112.93, QED 0.43
Compound (SMILES): C[C@H]1CCC/C=C/[C@H]2C[C@H](OC(=O)CN(C)C)C[C@@H]2[C@@H](O)/C=C\C(=O)O1
InChIKey: ZZWKZQDOSJAGGF-WLNFFEQUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 365.47, ALogP 2.07, HBA 6, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-AFPOFPRFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@@H](O)C[C@]2(O)C/C=C\C(=O)O1
InChIKey: YARPKTMEHCQHGA-MBPFCDPFSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.36, ALogP 2.11, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1C(=O)N(c2ccccc2)C(=O)C13
InChIKey: PIEHJPMGQNQUGU-AQWZJYSPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 607.62, ALogP 2.93, HBA 9, HBD 0, PSA 122.76, QED 0.24
Compound (SMILES): CC1=C(CO)C(=O)OC([C@@H](C)C2CC[C@H]3C4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)C4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-HFGAXBGYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@H](O)/C=C\C(=O)O1
InChIKey: KQNZDYYTLMIZCT-RCOQJRSISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC1=C[C@H]([C@@H]2/C(=N\O)C=C(C)CC2(C)C)[C@@H](O)C(C)(C)C1
InChIKey: JFSZVSHUGZIAMG-PUBKMSNPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.44, ALogP 4.16, HBA 3, HBD 2, PSA 52.82, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]21OC(C)=O
InChIKey: PHEDXBVPIONUQT-GQPQGOGBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): CCC(C)C(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@](C)(C2=O)C(CC(=O)OC)C1(C)C
InChIKey: OVTKCGJIOHGDAN-UOGNMDALSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 554.68, ALogP 5.75, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): C/C=C\C1=C(CO)C(=O)[C@@H]2O[C@H]2C1=O
InChIKey: MBCPVQLLSPBHSA-IHWYPQMZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 194.19, ALogP -0.23, HBA 4, HBD 1, PSA 66.9, QED 0.62
Compound (SMILES): CC1=C(O)C(=O)[C@H]2O[C@H]2C1=O
InChIKey: ATFNSNUJZOYXFC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 154.12, ALogP -0.26, HBA 4, HBD 1, PSA 66.9, QED 0.49
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@@H]1[C@H]3O
InChIKey: UEUFJJPZLIPDPY-AJALUEKKSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 277.28, ALogP -0.74, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): CCOC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@H]3O[C@@H]32)C1
InChIKey: OZOMYOORCOATGC-RTVRGBPTSA-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 316.11, ALogP 0.69, HBA 6, HBD 0, PSA 77.49, QED 0.55
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-FVEFGIFQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  787.44 nM (pChEMBL 6.104000091552734)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-QVOMUQBLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2\CC[C@@]4(O)C6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@@]3(O)C1C5.Cl.Cl
InChIKey: VIAIHLLKDJKEKM-HOQHGZPCSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 650.78, ALogP 3.28, HBA 10, HBD 4, PSA 130.58, QED 0.29
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@]1(C(=O)O)CCCC(C)(C)C1CC2
InChIKey: QRYRORQUOLYVBU-LGTGAQBVSA-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 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): C=C1C(=O)C23C(O)C1CCC2[C@]12CO[C@@]3(O)C(O)C1C(C)(C)CC[C@H]2O
InChIKey: SDHTXBWLVGWJFT-LGCBLANNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): C[C@@H]1OC(OC2C(OC3CC[C@@]4(C)C5CC=C6C7CC(C)(C)CC[C@@]7(C(=O)O)CCC6(C)C5(C)CCC4[C@]3(C)CO)OCC(O)C2O)C(O)C(O)C1O
InChIKey: KEOITPILCOILGM-MOTZQAOMSA-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 750.97, ALogP 3.52, HBA 11, HBD 7, PSA 195.6, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-BSYKJNSZSA-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 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): CC(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12.Cl
InChIKey: BHJJQTHZDIKNSH-PMZKPNFASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.5, ALogP 1.53, HBA 8, HBD 5, PSA 161.39, QED 0.43
Compound (SMILES): CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(N)C2O)CC2O[C@@](O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)[C@H](C)C1O)CC(O)C2C(=O)O
InChIKey: APKFDSVGJQXUKY-KMFSDDTRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): O=c1oc2ccccc2c2c1[C@H]1O[C@](c3ccsc3)(Cc3c1ccc1ccccc31)O2
InChIKey: WSZOLPLBXAYCET-JYFHCDHNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.48, ALogP 5.92, HBA 5, HBD 0, PSA 48.67, QED 0.31
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C
InChIKey: VRTWBAAJJOHBQU-KMWAZVGDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 889.02, ALogP 8.61, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-AWCPWCJTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccs1
InChIKey: QRMITMXJSQXKJS-CMDGGOBGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.32, ALogP 3.65, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): O=S(=O)(O)c1ccc([O-])c2ncccc12.O=S(=O)(O)c1ccc([O-])c2ncccc12.[Zn+2]
InChIKey: RRMHYLZMKFYSRT-UHFFFAOYSA-L
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 225.22, ALogP 1.19, HBA 4, HBD 2, PSA 87.49, QED 0.71
Compound (SMILES): CCSCCCCC(c1ccc(O)cc1)C(C)(CC)c1ccc(O)cc1
InChIKey: JCDRAYIOBFSNHU-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bclw by FP assay
Measurement: Ki = 59320 nM (pChEMBL 4.230000019073486)
Descriptors: MW 372.57, ALogP 6.47, HBA 3, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: UVUOMESIOOEXGA-MCIUMEGRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: pA2 value for human Melanocortin-3 receptor
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1096.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-KYFADEEDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1419.66
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCC[C@H]3O[C@]23c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: RPDDICVPGCXVNP-WJKNNABDSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to human Prostanoid TP receptor
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 481.55, ALogP 6.11, HBA 5, HBD 1, PSA 85.09, QED 0.31
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@H](/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]3OC(C)=O)[C@@H]1O
InChIKey: SDZRWUKZFQQKKV-DOTFESBXSA-N
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 2.92, HBA 6, HBD 3, PSA 112.93, QED 0.43
Compound (SMILES): C[C@H]1CCC/C=C/[C@H]2C[C@H](OC(=O)CN(C)C)C[C@@H]2[C@@H](O)/C=C\C(=O)O1
InChIKey: ZZWKZQDOSJAGGF-WLNFFEQUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.47, ALogP 2.07, HBA 6, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CC1=C(CO)C(=O)OC([C@@H](C)C2CC[C@H]3C4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)C4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-HFGAXBGYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@H](O)/C=C\C(=O)O1
InChIKey: KQNZDYYTLMIZCT-RCOQJRSISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC1=C[C@H]([C@@H]2/C(=N\O)C=C(C)CC2(C)C)[C@@H](O)C(C)(C)C1
InChIKey: JFSZVSHUGZIAMG-PUBKMSNPSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.44, ALogP 4.16, HBA 3, HBD 2, PSA 52.82, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]21OC(C)=O
InChIKey: PHEDXBVPIONUQT-GQPQGOGBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): C/C=C\C1=C(CO)C(=O)[C@@H]2O[C@H]2C1=O
InChIKey: MBCPVQLLSPBHSA-IHWYPQMZSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 194.19, ALogP -0.23, HBA 4, HBD 1, PSA 66.9, QED 0.62
Compound (SMILES): CC1=C(O)C(=O)[C@H]2O[C@H]2C1=O
InChIKey: ATFNSNUJZOYXFC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 154.12, ALogP -0.26, HBA 4, HBD 1, PSA 66.9, QED 0.49
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@@H]1[C@H]3O
InChIKey: UEUFJJPZLIPDPY-AJALUEKKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 277.28, ALogP -0.74, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): CCOC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@H]3O[C@@H]32)C1
InChIKey: OZOMYOORCOATGC-RTVRGBPTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.11, ALogP 0.69, HBA 6, HBD 0, PSA 77.49, QED 0.55
Compound (SMILES): O=C(Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)c(Cl)c1)c1ccccn1
InChIKey: LJUABYFUJVRUSJ-FVEFGIFQSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR8. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  10964.41 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.83, ALogP 3.3, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: MMKZDDDDODERSJ-QVOMUQBLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@]1(C(=O)O)CCCC(C)(C)C1CC2
InChIKey: QRYRORQUOLYVBU-LGTGAQBVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): C=C1C(=O)C23C(O)C1CCC2[C@]12CO[C@@]3(O)C(O)C1C(C)(C)CC[C@H]2O
InChIKey: SDHTXBWLVGWJFT-LGCBLANNSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): C[C@@H]1OC(OC2C(OC3CC[C@@]4(C)C5CC=C6C7CC(C)(C)CC[C@@]7(C(=O)O)CCC6(C)C5(C)CCC4[C@]3(C)CO)OCC(O)C2O)C(O)C(O)C1O
InChIKey: KEOITPILCOILGM-MOTZQAOMSA-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 750.97, ALogP 3.52, HBA 11, HBD 7, PSA 195.6, QED 0.15