lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c2ccncc12
InChIKey: CHJJAEKFYOTBOU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3170 nM (pChEMBL 5.499000072479248)
Descriptors: MW 313.74, ALogP 4.41, HBA 4, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1
InChIKey: IKIUEHCOJWASMZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.57, ALogP 4.14, HBA 7, HBD 1, PSA 68.1, QED 0.44
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccc(C)cc2C)C=CC1OC(C)=O
InChIKey: FLENGSMTXSLATM-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.39, ALogP 2.47, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): COc1ccc(C(=O)C2C3C4COC(O4)C(=O)C3C3C=Cc4ccccc4N32)c(OC)c1
InChIKey: SENZXLJEQCKYHY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.46, ALogP 2.73, HBA 7, HBD 0, PSA 74.3, QED 0.69
Compound (SMILES): C=C1CN(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: OZQGKCSLYNOXSK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.37, ALogP 2.9, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CN(C)c1nc(-c2ccoc2)nc2ccccc12
InChIKey: DSUNFLUPNDEDPT-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 2.96, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): COc1ncc2nc(C)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: RKLOEYSGXZLGCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.29, ALogP 1.69, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: DROZSLPUNDKTKJ-UHFFFAOYSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.77, ALogP 2.59, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): c1cc(CNCCN2CCNCC2)ccn1
InChIKey: IBYTYGDHBRNVOK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.32, ALogP 0.08, HBA 4, HBD 2, PSA 40.19, QED 0.69
Compound (SMILES): CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CC[C@@H](O)C3
InChIKey: JDTZAGLGBRRCJT-SNVBAGLBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.41, ALogP 2.22, HBA 6, HBD 2, PSA 85.44, QED 0.65
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: HQGHYHCUUKCRHP-MRXNPFEDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.51, ALogP 3.85, HBA 9, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): COc1cccc(CNc2ncc(-c3ccc(Br)cc3)n2C)c1
InChIKey: UBFGAIHRWAPZPF-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.27, ALogP 4.47, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: BMPXLFNVEDLWLI-FMIVXFBMSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 346.18, ALogP 4.18, HBA 4, HBD 0, PSA 63.23, QED 0.47
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCCc2cnc[nH]2)cc1
InChIKey: DTAYIWANSJBPDS-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.39, ALogP 2.59, HBA 5, HBD 2, PSA 69.73, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2nccc(NCc3ccccc3)n2)c1
InChIKey: WVPZYKQUSRFKLQ-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 286.34, ALogP 3.63, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1
InChIKey: QRGDJLLTPXLDFW-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 531.47, ALogP 6.41, HBA 2, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(C(C)(C)C)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: VWKVMMOOFOSRAX-SVBPBHIXSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11300 nM (pChEMBL 4.947000026702881)
Descriptors: MW 524.08, ALogP 6.83, HBA 3, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): Cc1ccc(O)c(N=Nc2nccs2)c1
InChIKey: MZRKINSTWYZJLV-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 219.27, ALogP 3.57, HBA 5, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(Cl)c(C(F)(F)F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: NZHRCCFKPOZGEA-ZZSYSKQCSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 708.15, ALogP 7.15, HBA 5, HBD 0, PSA 71.85, QED 0.15
Compound (SMILES): C[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: BDVFVCGFMNCYPV-LLVKDONJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): CC[C@@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@H]32
InChIKey: WYJAPUKIYAZSEM-RBUKOAKNSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.4, ALogP 3.77, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): COc1cc(-c2[nH]c(C(=O)NCC3CCCO3)cc3c4ccccc4nc2-3)cc(OC)c1OC
InChIKey: UJTKFAJRHSQRMS-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 461.52, ALogP 4.27, HBA 6, HBD 2, PSA 94.7, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1
InChIKey: FKLWTZDHAQPMOA-RBKLEYEVSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.57, ALogP 4.98, HBA 6, HBD 1, PSA 97.83, QED 0.38
Compound (SMILES): Cc1cc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)nn1C
InChIKey: HSLSZMIILKBKJJ-PFCXFHTISA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.61, ALogP 4.67, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cccc(F)c4)C3)C2)cc1
InChIKey: SUVAHELZIMFWTB-HSZRJFAPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.48, ALogP 3.99, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc2c1CCCCC2
InChIKey: KJUSHPGMASSCPN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.47, ALogP 4.07, HBA 6, HBD 1, PSA 73.86, QED 0.62
Compound (SMILES): COc1ccc(/C=C/c2nc(C#N)c(N3CCCCC3)o2)cc1OC
InChIKey: OLWQOCOSSYTIGM-VQHVLOKHSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 339.4, ALogP 3.72, HBA 6, HBD 0, PSA 71.52, QED 0.83
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: SBCCSJPMICDSGK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.49, ALogP 2.79, HBA 7, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): O=S(=O)(NCC(Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIKey: SSYJOGFDCBRAOG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.9, ALogP 4.47, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1cccs1)c1ccc(C(F)(F)F)cc1
InChIKey: ZMCIWSPQAUSUEB-OVCLIPMQSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 395.49, ALogP 6.76, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): NC(=O)SCC(=O)Nc1ccc2ncccc2c1
InChIKey: QHLDTZSGYPBOIJ-UHFFFAOYSA-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 261.31, ALogP 1.99, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): Cc1ccsc1CN(C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: MNTINTDTQABOKE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of Clk1 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.48, ALogP 5.03, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O.O
InChIKey: ZOEFQKVADUBYKV-CAMOTBBTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@H]12
InChIKey: CNIVQYNHMXWFBJ-NKAZZIAVSA-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 390.48, ALogP 1.32, HBA 6, HBD 2, PSA 99.43, QED 0.33
Compound (SMILES): CN(C)C1CCN(Cc2cc(COCc3ccccc3)c3cccnc3c2O)C1
InChIKey: XIHNPVJFZXLPOA-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  5978 nM (pChEMBL 5.2230000495910645)
Descriptors: MW 391.52, ALogP 3.79, HBA 5, HBD 1, PSA 48.83, QED 0.66
Compound (SMILES): Cn1c(=O)cnc2cnc(OCc3ccccc3)nc21
InChIKey: OBRRSRZMCRKVQE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.28, ALogP 1.3, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2O
InChIKey: KXFFLWDYUNIJNU-UHFFFAOYSA-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 330.38, ALogP 3, HBA 5, HBD 1, PSA 57.15, QED 0.91
Compound (SMILES): COC(=O)N1C(=O)[C@](c2ccccc2)(C2CCCCC2)N1C(=O)OC
InChIKey: AAVLLOQMPXZIFJ-SFHVURJKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  968 nM (pChEMBL 6.013999938964844)
Descriptors: MW 346.38, ALogP 3.05, HBA 5, HBD 0, PSA 76.15, QED 0.82
Compound (SMILES): COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc1O
InChIKey: VFLDPWHFBUODDF-VHOZIDCHSA-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 368.39, ALogP 3.37, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): COc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4c3O)c(OC)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: BPHHNXJPFPEJOF-MCOZZWBDSA-J
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(C#N)c1C
InChIKey: OEELJJUYHQCWHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.84, ALogP 3.46, HBA 8, HBD 1, PSA 110.15, QED 0.65
Compound (SMILES): COc1cc(CN2CCC(C(=O)N3CCCC(C)C3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIKey: WBUXZIADNDKWGC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.5, ALogP 2.88, HBA 5, HBD 1, PSA 62.24, QED 0.86
Compound (SMILES): N#CCSc1ccc2nc(-c3ccccc3)cn2n1
InChIKey: VXBMKMMDZMZPBL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.33, ALogP 3.01, HBA 5, HBD 0, PSA 53.98, QED 0.68
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)CCl)CSC3)cc1
InChIKey: VBHNDRFOCUQDRA-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 = 26910 nM (pChEMBL 4.570000171661377)
Descriptors: MW 323.81, ALogP 2.81, HBA 5, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3ccc(O)cc3)C2=C(O)C1
InChIKey: MMSAGQUOEJMXLN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.44, ALogP 5.17, HBA 4, HBD 2, PSA 69.89, QED 0.73
Compound (SMILES): C/C=C1\C[N@@+]2(C)CC[C@@]34C(=C(C=O)[C@H]1C[C@H]32)Nc1ccccc14
InChIKey: ZEMNDQUOMWGCAZ-VNNXDSNDSA-O
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.42, ALogP 3, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(N)scc12
InChIKey: UALXMGIRZSPAGD-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.41, ALogP 2.82, HBA 7, HBD 1, PSA 87.21, QED 0.74
Compound (SMILES): Cc1n[nH]c(N2CCCCCC2)c1[N+](=O)[O-]
InChIKey: BBIOAJZRRCXVOY-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 224.26, ALogP 2.01, HBA 4, HBD 1, PSA 75.06, QED 0.62
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1C
InChIKey: HBNJIDFOKDSQMM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.43, ALogP 3.33, HBA 3, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(NC(=S)NC(=O)c2ccco2)nc1C
InChIKey: VOIQFWHGPXADHK-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 339.4, ALogP 2.35, HBA 7, HBD 2, PSA 93.46, QED 0.65
Compound (SMILES): Cc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3c2=O)cc1
InChIKey: OAMILZIOVPXMTG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 529.54, ALogP 4.63, HBA 4, HBD 3, PSA 108.13, QED 0.32
Compound (SMILES): COc1ccc(OC)c(-c2nc3cc4ccccc4cc3nc2-c2ccccc2)c1
InChIKey: TVSHEJXAVPFDIX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.46, ALogP 6.13, HBA 4, HBD 0, PSA 44.24, QED 0.34
Compound (SMILES): C[N+](C)(C)C1=NNC2=Nc3ccccc3SC2=C1
InChIKey: IDDSKENHGJTBEQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.36, ALogP 2.33, HBA 4, HBD 1, PSA 36.75, QED 0.73
Compound (SMILES): COc1cccc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)c1
InChIKey: RGTKYXHNGGNZIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 4.51, HBA 5, HBD 0, PSA 53.47, QED 0.83
Compound (SMILES): Cc1nc2c(Br)cc(Br)cc2cc1O
InChIKey: CFQPLIFZQANEHN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.98, ALogP 3.77, HBA 2, HBD 1, PSA 33.12, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cn3cc(C(=O)O)ccc3n2)cc1
InChIKey: FYMLPOXBAZJDJK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.34, ALogP 2.1, HBA 5, HBD 1, PSA 88.74, QED 0.8
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(OCC(=O)O)c(Cl)c1
InChIKey: LPANKCMNOHEJLB-ACAGNQJTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.83, ALogP 3.81, HBA 6, HBD 2, PSA 133.02, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)c1
InChIKey: OUFRDVWPQVPCOV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.43, ALogP 3.97, HBA 6, HBD 1, PSA 77.75, QED 0.56
Compound (SMILES): CCCCC[C@H](O)/C=C\[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-UIODNQDVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc2ncc(CCCl)cn2n1
InChIKey: YYWDYAPEXPQOPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.75, ALogP 3.78, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): COC(=O)C1(Cc2ccccc2)C2c3cc(C(=O)N4CCCC4)n(Cc4ccc(OC(F)(F)F)cc4)c3CC2CN1C(=O)c1ccccc1
InChIKey: RHUHLOATDMWRHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 671.72, ALogP 6.24, HBA 6, HBD 0, PSA 81.08, QED 0.21
Compound (SMILES): CC(=O)Nc1c(C)ccc2nsnc12
InChIKey: YXYMSMSVXNBMRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.26, ALogP 1.96, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc([N+](=O)[O-])cc(Cl)[n+]2[O-])cc1
InChIKey: UAYWELHGTMJAGY-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 322.71, ALogP 2.58, HBA 5, HBD 2, PSA 111.21, QED 0.3
Compound (SMILES): C[n+]1ccc(/C=C/c2ccc3ccccc3c2)cc1
InChIKey: FSJHKYCCUKGKLN-VOTSOKGWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): COc1cc(N=c2ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)ccc1OCc1ccccc1F
InChIKey: QKTUUPCFPKVPHG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 406.5, ALogP 5.63, HBA 4, HBD 1, PSA 33.73, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(C#N)c(Oc2ccccc2)nc1-c1ccccc1
InChIKey: VTKBDLHBAOQTAO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.37, ALogP 4.59, HBA 5, HBD 0, PSA 72.21, QED 0.63
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccc(O)cc3)cs2)cc1OC
InChIKey: WZTFEFMIYFVZAC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.45, ALogP 4.19, HBA 6, HBD 2, PSA 63.61, QED 0.66
Compound (SMILES): COc1ccc2nc(NCCN=C(S)NCCCN3CCOCC3)c(C#N)cc2c1
InChIKey: VTPFMGSSTNGTAN-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 428.56, ALogP 2.12, HBA 7, HBD 3, PSA 94.8, QED 0.24
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3ccoc3)n2)cn1
InChIKey: HWENXJZWIPBPSL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.29, ALogP 2.45, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCOCC2)c1
InChIKey: VQIIRERRLVLKQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.5, ALogP 3.21, HBA 7, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(S)cc32)CC1
InChIKey: FSMMNOOABRVLIP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.53, ALogP 3.97, HBA 4, HBD 1, PSA 6.48, QED 0.78
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1
InChIKey: WQJKEHDVZWHTDT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 2.95, HBA 5, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: DAKDWEDFCMMLIC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.5, ALogP 4.75, HBA 3, HBD 2, PSA 57.78, QED 0.64
Compound (SMILES): CCC(=O)NCCCNc1nc2c(C)cccc2cc1C#N
InChIKey: SEONXVBLGCGMKL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.37, ALogP 2.74, HBA 4, HBD 2, PSA 77.81, QED 0.8
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(O)nc12
InChIKey: VMJBNJNVAXEBQR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.6, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.38
Compound (SMILES): c1ccc(CCNc2nc3ccccc3n3nnnc23)cc1
InChIKey: COBFUWCMGQAOEH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 2.33, HBA 6, HBD 1, PSA 68, QED 0.62
Compound (SMILES): CCN1CSC(=S)N(Cc2ccc(OC)cc2)C1
InChIKey: POLBPICNUOKUOO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.43, ALogP 2.77, HBA 4, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN(C)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIKey: BODLXOCESVMLAZ-INIZCTEOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.55, ALogP 3.54, HBA 7, HBD 2, PSA 113.35, QED 0.53
Compound (SMILES): CCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChIKey: ZLBIJHLTFLOTDR-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.5, ALogP 4.71, HBA 5, HBD 2, PSA 91.34, QED 0.43
Compound (SMILES): COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: LVFOUKAULSQASE-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 477.54, ALogP 3.21, HBA 7, HBD 0, PSA 119.29, QED 0.42
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccccc1NS(C)(=O)=O
InChIKey: MHDUPYHBAPIONE-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.41, ALogP 2.49, HBA 5, HBD 2, PSA 101.57, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1
InChIKey: QGOLUFADLHBJOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 2.34, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4ncc(Cl)c4C)C3SC2)s1
InChIKey: CMDBCEFATJNRLA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 501.02, ALogP 1.54, HBA 10, HBD 2, PSA 130.31, QED 0.43
Compound (SMILES): Cc1ccc(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: PJJARSYRNWSUPJ-OQLLNIDSSA-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 264.28, ALogP 3.97, HBA 3, HBD 0, PSA 66.93, QED 0.36
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: LCDHNNJJZLCNQF-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.34, ALogP 4.81, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
InChIKey: KYAKGJDISSNVPZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.85, ALogP 1.49, HBA 9, HBD 0, PSA 97.35, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N=C(N)Nc2nc3ccccc3o2)cc1
InChIKey: NBHVHLPLQHSPON-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.31, ALogP 2.4, HBA 4, HBD 2, PSA 102.74, QED 0.57
Compound (SMILES): [O-][N+]1=c2ccc(Nc3ccccc3)cc2=NC12CCCCC2
InChIKey: QEKYDTGXFOVMRB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.37, ALogP 2.71, HBA 3, HBD 1, PSA 50.46, QED 0.68
Compound (SMILES): Cn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIKey: SJZLTFZFTPYYDQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.32, ALogP 2.06, HBA 5, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)C1=NCCN1
InChIKey: PHMXXFCOEZYAHA-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 273.21, ALogP 1.53, HBA 4, HBD 2, PSA 62.72, QED 0.88
Compound (SMILES): CCSc1cnn(-c2ccccc2)c(=O)c1SCC
InChIKey: RHIIWOOAQBPGAP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.43, ALogP 3.46, HBA 5, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN(S(=O)(=O)c3cccs3)C2)c1
InChIKey: VYWRWCKYYPGACQ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.57, ALogP 3.58, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): Br.O=S(=O)(c1ccc(-c2csc(Nc3ccc(Br)cc3)n2)cc1)N1CCCC1
InChIKey: XAOGQNJYOUAGTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.41, ALogP 5.1, HBA 5, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: XTAQOPQLTSEANH-KRWDZBQOSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.54, ALogP 2.37, HBA 7, HBD 3, PSA 139.48, QED 0.45
Compound (SMILES): C=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1CC=C
InChIKey: QXOGUJBLFGTMLN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 3.25, HBA 6, HBD 0, PSA 67.91, QED 0.44
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OZVDWCWYBLMCMF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.48, ALogP 5.23, HBA 4, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): Cc1ccccc1-c1nc2cc(N)ccc2o1
InChIKey: UETQYGACINQVKI-UHFFFAOYSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.64