lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c([N+](=O)[O-])c1
InChIKey: WQZYYJRVBIQUGH-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 497.52, ALogP 2.8, HBA 8, HBD 4, PSA 150.12, QED 0.29
Compound (SMILES): O=C(Nc1nnc(C2COc3ccccc3O2)o1)c1ccc(F)cc1
InChIKey: UCXQBQPSKTUKRS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.3, ALogP 2.97, HBA 6, HBD 1, PSA 86.48, QED 0.79
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)c1
InChIKey: BECJLLKUERJIJL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.52, ALogP 2.56, HBA 5, HBD 1, PSA 95.91, QED 0.8
Compound (SMILES): Cc1ccc2nc(C)c3c(c2c1)OC(C(C)(Cl)Br)C3
InChIKey: XAIFIFDYGKGPIJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.65, ALogP 4.51, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): O=S(=O)(NCc1ccncc1)c1ccc(Br)s1
InChIKey: QSMVBOULCKMAMR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.23, ALogP 2.38, HBA 4, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): CC(C)c1ccccc1OCCCCCNCCO
InChIKey: QBSZKPXSJZSUFQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.4, ALogP 2.94, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): C=CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1
InChIKey: YVYPQEQPSCAECC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.46, ALogP 3.99, HBA 6, HBD 1, PSA 64.11, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(OCC(=O)NC(C)c2ccc3ccccc3c2)c1
InChIKey: ABSPCBSIRGQAKA-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 = 622.97 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.43, ALogP 4.05, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): Cc1cccc(NC(S)=NN=C(S)NCc2ccccc2)c1
InChIKey: FTNDDDBPZLMNHS-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 330.48, ALogP 3.68, HBA 2, HBD 4, PSA 48.78, QED 0.3
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NCCN1CCNCC1
InChIKey: ISKABIHTLJODFW-PEZBUJJGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.47, ALogP 0.33, HBA 6, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIKey: LJUVZEBMTSNHOT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.34, ALogP 4.41, HBA 5, HBD 0, PSA 66.65, QED 0.59
Compound (SMILES): COCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccoc1C
InChIKey: SYSNWXVCEYISPB-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.52, ALogP 3.56, HBA 7, HBD 0, PSA 73.39, QED 0.55
Compound (SMILES): COc1ccccc1-c1cc(NCc2cccnc2)ncn1
InChIKey: YITIDNUFEKAHRA-UHFFFAOYSA-N
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): CC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1
InChIKey: LOLCMVVLVVXJSJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 296.39, ALogP 4.09, HBA 3, HBD 0, PSA 34.14, QED 0.8
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2
InChIKey: MDBPHXAAOQMYLA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.36, ALogP 3.18, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): COC1CCCCC1Nc1cc(C)ccc1C
InChIKey: UUDIMGZYVHTDFS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 233.35, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): O=C(/C=C\c1ccccc1)Oc1cccc2cccnc12
InChIKey: MGYIGSPQIHQSAA-QXMHVHEDSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.31, ALogP 3.85, HBA 3, HBD 0, PSA 39.19, QED 0.41
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1
InChIKey: TVITVWGPKBSQHY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.85, HBA 4, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): CC(=O)N(N=C1C(=O)Nc2ccccc21)c1ccccc1
InChIKey: NAKGRIPXHJWNSR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.3, ALogP 2.4, HBA 3, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2ccc(O)cc12
InChIKey: NTWCNFXUUKYORX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.31, ALogP 4.46, HBA 4, HBD 3, PSA 91.19, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(NCCCN(C)C)c3ccccc3n2)cc1.Cl
InChIKey: IXCLDPPQVWPQHR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.44, ALogP 3.67, HBA 5, HBD 1, PSA 50.28, QED 0.67
Compound (SMILES): c1ccc(COc2nsnc2N2CCOCC2)cc1
InChIKey: ANCGOXWBXXNPNP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 1.95, HBA 6, HBD 0, PSA 47.48, QED 0.85
Compound (SMILES): CCOc1cc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)cc(OCC)c1OCC
InChIKey: WYFXYENCCUQGED-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 418.52, ALogP 3.42, HBA 7, HBD 2, PSA 94.6, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NN2CCCCC2c2cccnc2)cc1
InChIKey: JWFRQQDABGRRHT-FMIVXFBMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.52, ALogP 3.24, HBA 5, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): Nc1ccc(C2CCCc3nonc32)c2nonc12
InChIKey: KUULVZYLNFPPRV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.25, ALogP 1.66, HBA 7, HBD 1, PSA 103.86, QED 0.66
Compound (SMILES): O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCOCC1
InChIKey: MUZYMFWCTKVXSG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.54, ALogP 4.95, HBA 6, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): CSc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)c2c3c(sc2n1)CN(C)CC3
InChIKey: KQHIUYKDOFHJTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.72, ALogP 5.4, HBA 7, HBD 1, PSA 58.12, QED 0.21
Compound (SMILES): c1ccc(COc2ccc(OCCCn3cncn3)cc2)cc1
InChIKey: PISGYADAWDJUIS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.37, ALogP 3.33, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(=O)NC1CCCCC1
InChIKey: BPZQUKYIULNGMR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2060 nM (pChEMBL 5.685999870300293)
Descriptors: MW 480.97, ALogP 4.01, HBA 6, HBD 2, PSA 102.96, QED 0.62
Compound (SMILES): Cc1ccc(/C=C/c2nnc(-c3cccs3)o2)cc1
InChIKey: KDEULOBQHLTUPO-CMDGGOBGSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 268.34, ALogP 4.28, HBA 4, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CCN(CC)C(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N
InChIKey: ILECOIDDBKYPMO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.4, ALogP 4.19, HBA 5, HBD 0, PSA 70.13, QED 0.7
Compound (SMILES): CC(C)N(C(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(C)C
InChIKey: SPQPTBCTOYQZSU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.53, ALogP 6.22, HBA 3, HBD 0, PSA 46.09, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccccc1
InChIKey: DFAKYWYHJUOCTF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.52, ALogP 3.85, HBA 5, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1OCC
InChIKey: HMPCJOLCVCBBCX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.37, ALogP 2.87, HBA 7, HBD 1, PSA 126.28, QED 0.25
Compound (SMILES): CC(C)(C)c1ccccc1OCCOCCSc1ncccn1
InChIKey: YUOJAQKQVKIORQ-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 332.47, ALogP 3.96, HBA 5, HBD 0, PSA 44.24, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(C)c4ccccc34)o2)cc1
InChIKey: DIXVJUCIQUFRQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.48, ALogP 4.84, HBA 4, HBD 1, PSA 76.38, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccccc2OCC)nc1C
InChIKey: NLEBDEFUWFVLLA-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.4, ALogP 3.28, HBA 6, HBD 1, PSA 77.52, QED 0.82
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OC
InChIKey: FLHAEZOSRZFCMP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.44, ALogP 1.68, HBA 6, HBD 1, PSA 93.63, QED 0.69
Compound (SMILES): CCCn1nc(NC(=O)c2cccs2)c2cc3cc(OC)ccc3nc21
InChIKey: LIQJUSTWLWJXCU-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.45, ALogP 4.32, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1
InChIKey: AZFUKPSFXJUWLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.33, ALogP 2.83, HBA 6, HBD 0, PSA 93.89, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CSCc2ccco2)cc1
InChIKey: SUDZVHVERINPDZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.35, ALogP 3.46, HBA 3, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)c3c([nH]c(C(=O)OCC4CCCO4)c3C)C2)c1
InChIKey: MDFKVQORLUIXMU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.47, ALogP 3.59, HBA 6, HBD 1, PSA 86.85, QED 0.73
Compound (SMILES): Cc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4cccs4)cc3nc2s1
InChIKey: UBPGUCKTEVOXNM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.55, ALogP 4.35, HBA 8, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)s1
InChIKey: YAHMPHOOKMWOTF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.4, ALogP 4.23, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(NCCCO)c1ccc2[nH]c3ccccc3c2c1
InChIKey: SKCSYJJRJIWHLT-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.32, ALogP 2.43, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): Oc1ccccc1CNc1ccc(OC(F)(F)F)cc1
InChIKey: WIIYVZYUDQESBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.25, ALogP 3.9, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): Cc1cccc(C)c1N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: DXMOCWRWXPCGHL-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 325.26, ALogP 5.64, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C(N1CCCCC1)N1CCCCC1
InChIKey: MWUMIOZSZRFLPF-ACCUITESSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 344.8, ALogP 2.76, HBA 6, HBD 0, PSA 92.76, QED 0.33
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: OOYUXDPRVIHAEV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.4, ALogP 4.05, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(Br)o2)c([N+](=O)[O-])c1
InChIKey: IXGSXGBHLTWJDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.14, ALogP 3.6, HBA 5, HBD 1, PSA 94.61, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(c3cnc4ccccc4n3)CC2)c1
InChIKey: HKAXOFJWRQAGHE-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 320.4, ALogP 2.97, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1
InChIKey: JCODIOPPRDUNST-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.73, ALogP 2.83, HBA 4, HBD 1, PSA 73.91, QED 0.41
Compound (SMILES): CC1CCCC(C)N1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: IBEYQRIVKAUWCZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.25, ALogP 5.05, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): CCCC[n+]1c2ccccc2cc2ccccc21.[I-]
InChIKey: XPIJSKXSRUGYBM-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.34, ALogP 4.08, HBA 0, HBD 0, PSA 3.88, QED 0.48
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1cc(C)ccn1
InChIKey: IJWXLUJQSGHDPB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.37, ALogP 3.37, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCCn1c(NCc2ccc(N(CC)CC)cc2)nc2ccccc21
InChIKey: YYKXVVPZXUIMIJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.48, ALogP 4.9, HBA 4, HBD 1, PSA 33.09, QED 0.63
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCc1ccccc1F
InChIKey: PEDJPQCZLJXYHL-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 472.31, ALogP 4.96, HBA 4, HBD 3, PSA 79.14, QED 0.36
Compound (SMILES): Cc1nnc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: QPQZXHTVYCKGSQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.64, ALogP 1.71, HBA 12, HBD 0, PSA 94.08, QED 0.37
Compound (SMILES): CN(C(=O)CSc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: GYOGRRCTXWVBAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.51, ALogP 5.86, HBA 4, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(NC4CC4)c3c2)cc1
InChIKey: AGIUXJHYRATCFR-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 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.57, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): O=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: XMUVHLLLTHCLJG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.6, ALogP 3.44, HBA 8, HBD 0, PSA 74.94, QED 0.49
Compound (SMILES): Cc1ccccc1C1c2[nH]c3ccccc3c2CCN1CCCn1cccn1
InChIKey: GBUVNQBCXRVLFU-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 370.5, ALogP 4.71, HBA 3, HBD 1, PSA 36.85, QED 0.55
Compound (SMILES): Cc1c2ccccc2c(CSC(=N)N)c2ccccc12.Cl
InChIKey: VIBMUYOXJUCEMA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.4, ALogP 4.43, HBA 2, HBD 2, PSA 49.87, QED 0.41
Compound (SMILES): CC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(S)nc2O)c1
InChIKey: DCIDOXBJPJVTFZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 2.76, HBA 7, HBD 3, PSA 92.54, QED 0.44
Compound (SMILES): O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1
InChIKey: YIRULZAXOKEDER-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.56, ALogP 2.31, HBA 7, HBD 1, PSA 114.63, QED 0.67
Compound (SMILES): CCCC(=O)n1nc(-c2ccc(OC)cc2)nc1N
InChIKey: UQEBKUFDCAZKBC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  24502.98 nM (pChEMBL 4.611000061035156)
Descriptors: MW 260.3, ALogP 1.98, HBA 6, HBD 1, PSA 83.03, QED 0.91
Compound (SMILES): COc1ccc(C2(CNC(=O)/C=C/c3ccco3)CCCC2)cc1OC
InChIKey: MBUHXLRLEXBOPE-CSKARUKUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.43, ALogP 3.94, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): O=C(Oc1c(Br)cc(C(=S)N2CCOCC2)cc1Br)c1ccc(Cl)cc1
InChIKey: TXXARFDHUJIHES-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.64, ALogP 5.09, HBA 4, HBD 0, PSA 38.77, QED 0.32
Compound (SMILES): Cc1noc(C)c1CN1C(=O)NC2(CCCCCCC2)C1=O
InChIKey: SZFZMASAKIVHAG-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 305.38, ALogP 2.83, HBA 4, HBD 1, PSA 75.44, QED 0.85
Compound (SMILES): O=C(OCC(=O)c1ccc[nH]1)c1ccccc1
InChIKey: VVDDSBJBGDSEJF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 229.24, ALogP 2.05, HBA 3, HBD 1, PSA 59.16, QED 0.64
Compound (SMILES): CC(=O)[O-].[K+].c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
InChIKey: FVHRRVANAHWDHP-UHFFFAOYSA-M
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.41, ALogP 2.95, HBA 6, HBD 0, PSA 55.38, QED 0.72
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIKey: IJAWDUQZICHAMQ-OUKQBFOZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.44, ALogP 4.94, HBA 5, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c(c2=O)SCC3)cc1
InChIKey: QSHZHMOHJRVJFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.55, ALogP 3.38, HBA 8, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(Br)o1
InChIKey: XGYZVKRLSDCLNC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.2, ALogP 4.87, HBA 2, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): COc1ccccc1Nc1nc2c(C)cccc2cc1C#N
InChIKey: JCZUKBMQBQFZDZ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 289.34, ALogP 4.17, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1Cl
InChIKey: IHSLLCPRCFFVGN-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 361.83, ALogP 5.53, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3
InChIKey: QFTBUYQYYPLHDV-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 328.42, ALogP 4.03, HBA 5, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): COc1cc(C)nc(Nc2nc(C)c(C(C)=O)s2)n1
InChIKey: PFHCKMLMRSDEKZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 278.34, ALogP 2.5, HBA 7, HBD 1, PSA 77, QED 0.87
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C3=O
InChIKey: ZNGNCMCDFXRISH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.48, ALogP 3.51, HBA 5, HBD 0, PSA 62.99, QED 0.61
Compound (SMILES): O=c1oc2ccccc2cc1NCc1ccccc1O
InChIKey: YRPBMYZQRHWGOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.28, ALogP 3.11, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): N#Cc1c(-c2cccc(Br)c2)cc(-c2cccnc2)nc1N
InChIKey: BOEITQUNAFNQTP-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 351.21, ALogP 4.03, HBA 4, HBD 1, PSA 75.59, QED 0.76
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)C1c1cccnc1
InChIKey: PZLXBGKOVAKZCM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.52, ALogP 4.04, HBA 6, HBD 1, PSA 88.96, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c(OC)c1
InChIKey: VNFHKGCDDQWBCK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 456.54, ALogP 3.73, HBA 7, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1C
InChIKey: VRAKKOVOEZOSBS-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 413.43, ALogP 3.87, HBA 5, HBD 1, PSA 89.54, QED 0.51
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NN3CCN(C)CC3)c3ccccc3n2)cc1
InChIKey: BXJXHXNSQWRVHT-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.49, ALogP 3.36, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): O=C(Nc1nnc(CSCc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1
InChIKey: KRMBRWLKZYYEDS-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.45, ALogP 4.27, HBA 7, HBD 1, PSA 98.02, QED 0.47
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: UDOROTLWKKPXOU-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 418.53, ALogP 2.72, HBA 8, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C2=Cc3cccc(OC)c3OC2)cc1
InChIKey: DAQUNDCGLQWHHN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CC(C(=O)NC(=O)NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MXOVZBHKCPBCHH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 448.61, ALogP 3.94, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): c1cc(-c2noc(CC3CCCCC3)n2)ccn1
InChIKey: KDCMKVDAFILOHK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.31, ALogP 3.25, HBA 4, HBD 0, PSA 51.81, QED 0.83
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C(NS(=O)(=O)c1ccc(Cl)cc1)C(C)O
InChIKey: UIMRCKISAWGKSR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.38, ALogP 2.52, HBA 7, HBD 3, PSA 131.03, QED 0.45
Compound (SMILES): Nc1ccc(Br)cc1-c1nc2ccccc2nc1O
InChIKey: ZLSNNRUTNMLOKS-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  449 nM (pChEMBL 6.3480000495910645)
Descriptors: MW 316.16, ALogP 3.35, HBA 4, HBD 2, PSA 72.03, QED 0.68
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/c2cn(C(C)=O)nc2-c2ccccc2)S1
InChIKey: LAFKWDUNTHDDAB-ZSOIEALJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.39, ALogP 2.32, HBA 6, HBD 1, PSA 93.42, QED 0.84
Compound (SMILES): COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1
InChIKey: BUDRRCICFGAAEE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.55, ALogP 2.87, HBA 8, HBD 3, PSA 153.78, QED 0.44
Compound (SMILES): COc1ccc2cc(CCNC(=O)C3CCCC3)c(O)nc2c1
InChIKey: DRFOUQDRFJPHDJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.39, ALogP 2.8, HBA 4, HBD 2, PSA 71.45, QED 0.89