lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c(N=Nc2ccccc2)nc1N=Nc1ccccc1
InChIKey: JLRWIRBFDUKCMN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.33, ALogP 5.55, HBA 5, HBD 1, PSA 78.12, QED 0.63
Compound (SMILES): Cc1ccc2cc(C#N)c(NCCCNC(=O)C3CCCO3)nc2c1
InChIKey: DQDJQMVWZVEJBV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.41, ALogP 2.51, HBA 5, HBD 2, PSA 87.04, QED 0.79
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1N1CCN(c2ccccc2)CC1
InChIKey: BXTXCZOPIMGXKE-UHFFFAOYSA-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 336.42, ALogP 3.6, HBA 6, HBD 0, PSA 56.3, QED 0.73
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: AYDKMIFERDAQSJ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.53, ALogP 4.03, HBA 6, HBD 0, PSA 67.79, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: ZDCCAMDJTWWSAJ-SFHVURJKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.54, ALogP 2.82, HBA 5, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: CJHSOCYXEPXZJP-GHXNOFRVSA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 25512 nM (pChEMBL 4.590000152587891)
Descriptors: MW 372.17, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccccc2OCC)c(O)c1
InChIKey: XRGFFJRDKKCRPQ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.42, ALogP 4.93, HBA 5, HBD 2, PSA 76.6, QED 0.55
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1
InChIKey: LGAQKLZPUUURLS-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.55, ALogP 2.26, HBA 7, HBD 1, PSA 109.16, QED 0.49
Compound (SMILES): O=C(CNCC1CCCO1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: QWZZVDIKOLKNBW-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. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.46, ALogP 2.77, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): CNC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: VNBARLAVIJEIDT-ZLNRFVROSA-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 404.45, ALogP 3.63, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): CCOC(=O)c1csc(Nc2nc3ccc(F)cc3s2)n1
InChIKey: PFXBXBZLBKMJQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 3.81, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12
InChIKey: NNXYSMIQECFDPG-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.35, ALogP 4.58, HBA 5, HBD 1, PSA 69.93, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl
InChIKey: QVSDJHAWEMNNKT-UHFFFAOYSA-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 374.44, ALogP 4.02, HBA 6, HBD 0, PSA 54.63, QED 0.54
Compound (SMILES): CSc1ccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: HUKGMVXJQVSIOR-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.47, ALogP 4.57, HBA 6, HBD 1, PSA 80.52, QED 0.53
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: FIQHMIQNIADSBA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.43, ALogP 1.18, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): COc1ccc(NCc2ccc([N+](=O)[O-])s2)c(OC)c1
InChIKey: BSQFSNSWBWQLBI-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.33, ALogP 3.29, HBA 6, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(O)c(CN3CCCC(C)C3)c2oc1=O
InChIKey: KOAGEOMHLJIDSC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 29950 nM (pChEMBL 4.519999980926514)
Descriptors: MW 359.42, ALogP 2.75, HBA 6, HBD 1, PSA 79.98, QED 0.67
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3cccc(F)c3)[nH]n2)c1
InChIKey: ZLOZEHOWNJRPHU-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 17185 nM (pChEMBL 4.760000228881836)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): COC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIKey: KLWWLRRDDYPSEM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.35, ALogP 3.68, HBA 4, HBD 0, PSA 39.19, QED 0.69
Compound (SMILES): CCCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XYRQMYFSHWTCJM-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.38, ALogP 4.48, HBA 4, HBD 1, PSA 72.24, QED 0.63
Compound (SMILES): Cc1ccc(-n2c(C)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIKey: WVNMAZCHHQLWIY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 318.33, ALogP 3.11, HBA 5, HBD 0, PSA 65.1, QED 0.51
Compound (SMILES): CSc1nnc2c(n1)c(C)nn2-c1cccc(C)c1
InChIKey: FHGZHWBWCYHQSN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 271.35, ALogP 2.55, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): Nc1ccc(N2CCCCC2)cc1N1CCCCC1
InChIKey: CHRDROHURUMVLJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  16055 nM (pChEMBL 4.794000148773193)
Descriptors: MW 259.4, ALogP 3.25, HBA 3, HBD 1, PSA 32.5, QED 0.83
Compound (SMILES): CN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2cccc(Cl)c2)C1
InChIKey: ZFGLFJUKZQSCQO-AWEZNQCLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1
InChIKey: OFIQBORHGCOGLD-RQHZICMXSA-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 584.76, ALogP 8.9, HBA 6, HBD 0, PSA 63.75, QED 0.13
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: YSXPJHUEUUCPPW-CQSZACIVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 2.1, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(Cl)nn2)c1
InChIKey: RXUSEZZZIHWVMC-AWNIVKPZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 14064.32 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.67, ALogP 2.19, HBA 7, HBD 2, PSA 113.54, QED 0.51
Compound (SMILES): C[C@@H](C(=O)NCCF)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: LEJDQLMEJBEQHE-ONOGEGBSSA-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 412.51, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: LWMHBSBGDXNSQU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.52, ALogP 4.17, HBA 7, HBD 1, PSA 102.46, QED 0.63
Compound (SMILES): C=CC1=C(C)C2=N/C1=C\C1=[N+]3[Zn-2][N+]4=C(/C=C5\N=C(/C=C\3C(CCC(=O)O)=C1C)C(CCC(=O)O)=C5C)C(C)=C(C=C)/C4=C/2
InChIKey: XMMLUAGXJHFWAR-RGGAHWMASA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 626.04
Compound (SMILES): Cc1cccc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)c1
InChIKey: IRXUERLBHIFREV-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.52, ALogP 4.59, HBA 5, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: NMZLQFGKAZBGQT-NRFANRHFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.43, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-RDRKLIOFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
InChIKey: HQVZOORKDNCGCK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5433.4 nM (pChEMBL 5.260000228881836)
Descriptors: MW 365.34, ALogP 7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: ZBJBTPRLYOBPFR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: JSVQQJGSUDYBKB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1
InChIKey: KKTOITAISCXMHG-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.52, ALogP 3.25, HBA 7, HBD 0, PSA 82.35, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIKey: YSVYWVPJJXVIFM-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(OC)nc32)c1
InChIKey: GRSZGKWAPTURHP-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.4, ALogP 2.92, HBA 7, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1
InChIKey: FYETUTFFCYTDPF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.59, ALogP 4.97, HBA 7, HBD 1, PSA 84.67, QED 0.49
Compound (SMILES): c1cn2cc(-c3ccc4c(c3)OCO4)nc2s1
InChIKey: HYXXORLKYUZUGN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.28, ALogP 2.79, HBA 5, HBD 0, PSA 35.76, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: AVHYTXJNAXLTFO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 366.47, ALogP 2.74, HBA 6, HBD 2, PSA 73.39, QED 0.79
Compound (SMILES): COc1ccc(CCn2c(O)cc3nn(-c4nc5ccccc5s4)c(=O)c-3c2C)cc1
InChIKey: LZLDVYGFNOXIJV-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 432.51, ALogP 4.01, HBA 8, HBD 1, PSA 82.17, QED 0.45
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-XKZIYDEJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: UGVJHWHYSYFWHY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 5381 nM (pChEMBL 5.269999980926514)
Descriptors: MW 426.52, ALogP 4.72, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIKey: XHMCPIHBFUJMPR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.34, ALogP 2.99, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCc3ccccc32)cc1
InChIKey: NXEXJDFVTZWVIM-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.32, ALogP 3.29, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1csc(-c2ccccc2)n1
InChIKey: KLGVIRZZGLETAQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: COPIIRNBAOCVFX-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.9, ALogP 4.06, HBA 7, HBD 0, PSA 79.13, QED 0.41
Compound (SMILES): COCCN(CC(=O)NC1CCCCC1)C(=O)/C=C/C(=O)c1ccc(OC)cc1O
InChIKey: AGSSSXPKNBFAAT-ZHACJKMWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 418.49, ALogP 2.06, HBA 6, HBD 2, PSA 105.17, QED 0.45
Compound (SMILES): Nc1ncnc(Sc2ncccn2)c1[N+](=O)[O-]
InChIKey: KWBSPFVDEQNNLW-UHFFFAOYSA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11717 nM (pChEMBL 4.929999828338623)
Descriptors: MW 250.24, ALogP 0.91, HBA 8, HBD 1, PSA 120.72, QED 0.37
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIKey: CRUYZMAOBHSDEY-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4542 nM (pChEMBL 5.340000152587891)
Descriptors: MW 337.38, ALogP 3.7, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCc3cccnc3)no2)cc1
InChIKey: RMXSQFGUZZHXRB-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.43, ALogP 3.77, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(-c3nccc4ccccc34)oc2-c2ccccc2)cc1
InChIKey: IOAOVPFXAIBMCW-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.43, ALogP 6.53, HBA 3, HBD 0, PSA 38.92, QED 0.37
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Cl)cc1Cl
InChIKey: POKZHCQXNPREEI-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.41, ALogP 5.61, HBA 7, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc[nH]1
InChIKey: OTVNXYQKOLOLGW-HWKANZROSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 241.25, ALogP 2.64, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: ALVMYTXDIDVNBL-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCCc1cc(-c2nnc(S)n2C(C)c2ccccc2)cs1
InChIKey: CAWOEGSOGDTGOS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.49, ALogP 4.86, HBA 5, HBD 1, PSA 30.71, QED 0.68
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(F)cc2)n1
InChIKey: LIEQNFQFBUWUFS-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 10988 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.87, ALogP 3.8, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2o1
InChIKey: JJZXIMHWWAENGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.26, ALogP 3.69, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1
InChIKey: YSENULRQYGIRHS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.43, ALogP 3.88, HBA 6, HBD 2, PSA 98.97, QED 0.45
Compound (SMILES): COC(=O)c1cc2c(=O)n3ccccc3nc2n(C)c1=N
InChIKey: ZBKZMFSAWQLRBG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.28, ALogP 0.45, HBA 7, HBD 1, PSA 89.45, QED 0.52
Compound (SMILES): Cc1[nH]c(N=Nc2ccccc2)nc1N=Nc1ccccc1
InChIKey: JLRWIRBFDUKCMN-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.33, ALogP 5.55, HBA 5, HBD 1, PSA 78.12, QED 0.63
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1N1CCN(c2ccccc2)CC1
InChIKey: BXTXCZOPIMGXKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.42, ALogP 3.6, HBA 6, HBD 0, PSA 56.3, QED 0.73
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: ZDCCAMDJTWWSAJ-SFHVURJKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.54, ALogP 2.82, HBA 5, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccc2c(c1)OCO2
InChIKey: CJHSOCYXEPXZJP-GHXNOFRVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 36320 nM (pChEMBL 4.440000057220459)
Descriptors: MW 372.17, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccccc2OCC)c(O)c1
InChIKey: XRGFFJRDKKCRPQ-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.42, ALogP 4.93, HBA 5, HBD 2, PSA 76.6, QED 0.55
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NCc1ccco1
InChIKey: LGAQKLZPUUURLS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.55, ALogP 2.26, HBA 7, HBD 1, PSA 109.16, QED 0.49
Compound (SMILES): COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12
InChIKey: NNXYSMIQECFDPG-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.35, ALogP 4.58, HBA 5, HBD 1, PSA 69.93, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C)nc3c2oc2ccccc23)CC1.Cl
InChIKey: QVSDJHAWEMNNKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 4.02, HBA 6, HBD 0, PSA 54.63, QED 0.54
Compound (SMILES): CSc1ccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: HUKGMVXJQVSIOR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.47, ALogP 4.57, HBA 6, HBD 1, PSA 80.52, QED 0.53
Compound (SMILES): COc1ccc(NCc2ccc([N+](=O)[O-])s2)c(OC)c1
InChIKey: BSQFSNSWBWQLBI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  34360 nM (pChEMBL 4.464000225067139)
Descriptors: MW 294.33, ALogP 3.29, HBA 6, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(O)c(CN3CCCC(C)C3)c2oc1=O
InChIKey: KOAGEOMHLJIDSC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.42, ALogP 2.75, HBA 6, HBD 1, PSA 79.98, QED 0.67
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3cccc(F)c3)[nH]n2)c1
InChIKey: ZLOZEHOWNJRPHU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human 12/15-LOX using arachidonic acid as substrate by UV-visible spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(C)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIKey: WVNMAZCHHQLWIY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  13993 nM (pChEMBL 4.854000091552734)
Descriptors: MW 318.33, ALogP 3.11, HBA 5, HBD 0, PSA 65.1, QED 0.51
Compound (SMILES): CSc1nnc2c(n1)c(C)nn2-c1cccc(C)c1
InChIKey: FHGZHWBWCYHQSN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.35, ALogP 2.55, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): Nc1ccc(N2CCCCC2)cc1N1CCCCC1
InChIKey: CHRDROHURUMVLJ-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 259.4, ALogP 3.25, HBA 3, HBD 1, PSA 32.5, QED 0.83
Compound (SMILES): CN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2cccc(Cl)c2)C1
InChIKey: ZFGLFJUKZQSCQO-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: YSXPJHUEUUCPPW-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 2.1, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(Cl)nn2)c1
InChIKey: RXUSEZZZIHWVMC-AWNIVKPZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.67, ALogP 2.19, HBA 7, HBD 2, PSA 113.54, QED 0.51
Compound (SMILES): N#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: LWMHBSBGDXNSQU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.52, ALogP 4.17, HBA 7, HBD 1, PSA 102.46, QED 0.63
Compound (SMILES): C=CC1=C(C)C2=N/C1=C\C1=[N+]3[Zn-2][N+]4=C(/C=C5\N=C(/C=C\3C(CCC(=O)O)=C1C)C(CCC(=O)O)=C5C)C(C)=C(C=C)/C4=C/2
InChIKey: XMMLUAGXJHFWAR-RGGAHWMASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 626.04
Compound (SMILES): Cc1cccc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)c1
InChIKey: IRXUERLBHIFREV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.52, ALogP 4.59, HBA 5, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: NMZLQFGKAZBGQT-NRFANRHFSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 338.43, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-RDRKLIOFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
InChIKey: HQVZOORKDNCGCK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.34, ALogP 7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: ZBJBTPRLYOBPFR-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: JSVQQJGSUDYBKB-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1
InChIKey: KKTOITAISCXMHG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.52, ALogP 3.25, HBA 7, HBD 0, PSA 82.35, QED 0.7
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(OC)nc32)c1
InChIKey: GRSZGKWAPTURHP-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 2.92, HBA 7, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(C(c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1
InChIKey: FYETUTFFCYTDPF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Radioligand Displacement. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 3462000 nM (pChEMBL 2.4600000381469727)
Descriptors: MW 467.59, ALogP 4.97, HBA 7, HBD 1, PSA 84.67, QED 0.49
Compound (SMILES): c1cn2cc(-c3ccc4c(c3)OCO4)nc2s1
InChIKey: HYXXORLKYUZUGN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.28, ALogP 2.79, HBA 5, HBD 0, PSA 35.76, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: AVHYTXJNAXLTFO-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 366.47, ALogP 2.74, HBA 6, HBD 2, PSA 73.39, QED 0.79
Compound (SMILES): COc1ccc(CCn2c(O)cc3nn(-c4nc5ccccc5s4)c(=O)c-3c2C)cc1
InChIKey: LZLDVYGFNOXIJV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.51, ALogP 4.01, HBA 8, HBD 1, PSA 82.17, QED 0.45
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-XKZIYDEJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: UGVJHWHYSYFWHY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 426.52, ALogP 4.72, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)N2CCc3ccccc32)cc1
InChIKey: NXEXJDFVTZWVIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.32, ALogP 3.29, HBA 2, HBD 1, PSA 41.57, QED 0.91