lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(Br)ccc1/N=C1\CCCN1c1ccccc1
InChIKey: AWAWFSXKEDAMLE-LVZFUZTISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.22, ALogP 4.65, HBA 2, HBD 0, PSA 39.39, QED 0.8
Compound (SMILES): O=C(N/N=C/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: CJWSMGMNQHPJLV-JFNDZESESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.26, ALogP 2.62, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3ccccc3)cc2)cc1.O=S(=O)(O)O
InChIKey: RAVGEICABXGSOK-UNLLECTCSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 316.36, ALogP 4.5, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): Br.COc1ccc(/N=C/C=C2/C=C(c3ccccc3)OC(C)(C)O2)cc1
InChIKey: OZMZYULOGKLHNU-LMSAAKLUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.4, ALogP 5.11, HBA 4, HBD 0, PSA 40.05, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3nn(C)cc3Cl)cc2)cc1
InChIKey: BFRAZHCGQQQFSF-SRZZPIQSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.89, ALogP 2.91, HBA 7, HBD 1, PSA 102.65, QED 0.37
Compound (SMILES): Oc1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: ZBQBTXMGTASJET-FYJGNVAPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 4.69, HBA 3, HBD 2, PSA 61.27, QED 0.54
Compound (SMILES): COc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1
InChIKey: RLTDICOIKFBNMT-YBFXNURJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 293.32, ALogP 3.95, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1c(F)cccc1F
InChIKey: GWNNZQSFEKYADA-UUYOSTAYSA-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.36, ALogP 4.05, HBA 6, HBD 0, PSA 85.04, QED 0.33
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)cc(OC)c1OC
InChIKey: SSZDDSLJVQZUQO-CAOOACKPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.43, ALogP 2.17, HBA 9, HBD 2, PSA 99.44, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BJWONPQIIOGGNY-UDWIEESQSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 3.38, HBA 5, HBD 2, PSA 88.79, QED 0.34
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/C(Br)=C/c1ccccc1
InChIKey: POVNBUJGQZVBBA-AWTHELJJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.25, ALogP 3.57, HBA 4, HBD 1, PSA 59.28, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(O)cc3)ccc21
InChIKey: YLEJAJAJEBXBEW-OEAKJJBVSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.41, ALogP 4.28, HBA 4, HBD 2, PSA 66.62, QED 0.42
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1O
InChIKey: DUNMUAQOTAOVLM-VIZOYTHASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.3
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2c[nH]c3ccccc23)n1
InChIKey: CEGFJRNYMWHXAD-RQZCQDPDSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  63170 nM (pChEMBL 4.198999881744385)
Descriptors: MW 265.32, ALogP 3.02, HBA 4, HBD 2, PSA 65.96, QED 0.56
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccncc2)cc1
InChIKey: JOBNPYGSYSOBAN-ODYMTFIRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.44, ALogP 3.01, HBA 5, HBD 2, PSA 92.68, QED 0.36
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)ccc1O
InChIKey: NKGQBBLXXMEKLM-OEAKJJBVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 472.59, ALogP 4.14, HBA 8, HBD 2, PSA 104.12, QED 0.38
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(N)=S
InChIKey: XCICCEPDNVVCFU-OMCISZLKSA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 319.22, ALogP 2.53, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIKey: IWLRHVOMDRXXQP-AJBULDERSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 551.63, ALogP 5.11, HBA 7, HBD 2, PSA 114.68, QED 0.2
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)C1CC1(C)c1ccccc1
InChIKey: CCYDCULYFMGQFW-RWCCFGFOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.42, ALogP 4.17, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1ccc(O)c(C)c1
InChIKey: TWVXFJBZPYPNAJ-RQZCQDPDSA-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 276.73, ALogP 2.98, HBA 5, HBD 2, PSA 70.4, QED 0.67
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIKey: PFBHRRFZYBILFE-ZYXIAXNZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.45, ALogP 3.83, HBA 9, HBD 1, PSA 132.21, QED 0.25
Compound (SMILES): Clc1ccc(/C(Cc2nc3ccccc3[nH]2)=N\Nc2ccccc2)cc1
InChIKey: BNKDKWPPFOXHJE-QOMWVZHYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.85, ALogP 5.28, HBA 3, HBD 2, PSA 53.07, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(/C(C)=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: WMTBNZIXPHFNAP-MUFRIFMGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.52, ALogP 3.25, HBA 9, HBD 3, PSA 116.66, QED 0.37
Compound (SMILES): Br.O=C(O)Cc1sc(N/N=C\c2ccccc2)nc1-c1ccccc1
InChIKey: OBLBPTFTAXMFLQ-JHMJKTBASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 3.88, HBA 5, HBD 2, PSA 74.58, QED 0.53
Compound (SMILES): C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIKey: JADXIQMDAAPRIP-GZTJUZNOSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.36, ALogP 3.04, HBA 6, HBD 1, PSA 114.81, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccc(F)cc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: DDJAVDROWBVAEH-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 548.6, ALogP 3.18, HBA 7, HBD 2, PSA 115.89, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)c2ccccc21
InChIKey: OCFBZBOYVGGKTJ-HNENSFHCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.92, ALogP 2.21, HBA 7, HBD 0, PSA 84.64, QED 0.43
Compound (SMILES): COc1cccc(/N=C/c2c(O)oc3ccccc3c2=O)c1
InChIKey: BWTOPSVGRKPJPP-VCHYOVAHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.29, ALogP 3.26, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)c(O)c2)cc1)N1CCOCC1
InChIKey: FLKYYFFVVLRAKH-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.52, ALogP 1.44, HBA 7, HBD 4, PSA 123.49, QED 0.24
Compound (SMILES): O/C(=C\C=N\c1cccc(O)c1)c1ccccc1
InChIKey: ZQKUWBFVUCLMDY-CKOAPEAFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 3.69, HBA 3, HBD 2, PSA 52.82, QED 0.63
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccccc2F)nc1-c1ccc(C)cc1
InChIKey: MRBUIBAOXPUKIE-SRZZPIQSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.66, HBA 5, HBD 2, PSA 66.38, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(/N=C/c2ccc(O)cc2O)cc1C
InChIKey: GSXYVHWRDWQGOJ-LZYBPNLTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.36, ALogP 3.4, HBA 6, HBD 2, PSA 79.12, QED 0.67
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: ULOQRTSGZFTITF-REZTVBANSA-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 299.36, ALogP 2.28, HBA 5, HBD 3, PSA 96.16, QED 0.51
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2cc(Cl)ccc2s1
InChIKey: SLZAYXORXNXSQQ-HHNXZWBCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.83, ALogP 4.42, HBA 6, HBD 2, PSA 80.76, QED 0.38
Compound (SMILES): Oc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1
InChIKey: OBNJAHDNGMXYCP-RQZCQDPDSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.31, ALogP 2.43, HBA 7, HBD 2, PSA 87.7, QED 0.45
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1OC
InChIKey: ZBVBUBQCXVUXHS-LICLKQGHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.33, ALogP 3.03, HBA 5, HBD 2, PSA 71.53, QED 0.56
Compound (SMILES): CC(/C=C/C=C/c1ccccc1)=N\NC(=O)c1cccnc1
InChIKey: MNQFNQRIYJCBDF-VUQFOUIVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.35, ALogP 3.46, HBA 3, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Cc1ccc(CN2CCN(/N=C\c3cccc([N+](=O)[O-])c3)CC2)cc1
InChIKey: LVTSHKAPFSMDRC-ZHZULCJRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.41, ALogP 3.05, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): C/C(=N\Nc1ccc2nncn2n1)c1ccccn1
InChIKey: NPSXXNUFHOMKDH-OQLLNIDSSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.27, ALogP 1.36, HBA 7, HBD 1, PSA 80.36, QED 0.56
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C(\C)c2ccc(O)cc2O)cc1
InChIKey: FSZRFZJWJKIMLG-XDHOZWIPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.37, ALogP 2.58, HBA 5, HBD 3, PSA 91.15, QED 0.56
Compound (SMILES): COc1ccc(OC)c(/N=C/c2c(O)[nH]c3ccccc23)c1
InChIKey: BJWPIDPGBPNHEB-VCHYOVAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 296.33, ALogP 3.64, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: HJPALVQNWFRKHH-KEBDBYFISA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35882 nM (pChEMBL 4.445000171661377)
Descriptors: MW 372.45, ALogP 2.19, HBA 5, HBD 3, PSA 97.97, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1
InChIKey: UIBGAZZSQZORDP-ZMOGYAJESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.38, ALogP 5.05, HBA 4, HBD 3, PSA 82.95, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(C)=C2C)cc1
InChIKey: NFJUZUJPZBSEOT-PEZBUJJGSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 305.36, ALogP 2.3, HBA 4, HBD 0, PSA 72.8, QED 0.8
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/C=C/c1ccccc1
InChIKey: VCVALGNZBFXITM-CVUDBVLYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.44, ALogP 4.16, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cccc2cccnc12
InChIKey: MUQYCMMELRHRHE-LPYMAVHISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.38, ALogP 4.19, HBA 5, HBD 1, PSA 63.3, QED 0.57
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccncc1
InChIKey: IPERPVOPRRYREB-LICLKQGHSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.37, ALogP 2.42, HBA 7, HBD 1, PSA 65.19, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: DDRROHRAMZDTSC-RGVLZGJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.38, ALogP 2.32, HBA 8, HBD 2, PSA 131.88, QED 0.36
Compound (SMILES): Cc1c(/N=C/C=C(\O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: OJEHTIGGVFMYQK-MYECPZRPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.84, ALogP 4.44, HBA 5, HBD 1, PSA 59.52, QED 0.55
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccccc1
InChIKey: DTXNQVFKDSTXGZ-TURZUDJPSA-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 423.52, ALogP 4.48, HBA 4, HBD 2, PSA 66.62, QED 0.35
Compound (SMILES): CCCCn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: VRDUYENILPANKB-DEDYPNTBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.41, ALogP 4.16, HBA 5, HBD 2, PSA 70.89, QED 0.41
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2cccnc2)s1
InChIKey: QWZADTPBTOHMHZ-OVCLIPMQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)cc1
InChIKey: XVCRDLRDWDJUOB-PXLXIMEGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.44, ALogP 2.3, HBA 4, HBD 2, PSA 73.8, QED 0.57
Compound (SMILES): Oc1c(/C=N/c2nc[nH]n2)ccc2ccccc12
InChIKey: KMKDBJRZLMJMIR-VGOFMYFVSA-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 238.25, ALogP 2.41, HBA 4, HBD 2, PSA 74.16, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)cc(OC)c1OC
InChIKey: JWQQMLDDDSOEPF-VULFUBBASA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 476.56, ALogP 4.64, HBA 7, HBD 2, PSA 97.83, QED 0.21
Compound (SMILES): CN(C)/C=N/c1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIKey: IKXKJIHLPZXBCM-YAXRCOADSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.69, ALogP 2.56, HBA 5, HBD 0, PSA 59.2, QED 0.64
Compound (SMILES): CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CC1CCCO1
InChIKey: FWINXTFNGZSBNB-UDWIEESQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 3.74, HBA 7, HBD 1, PSA 72.53, QED 0.67
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)c1O
InChIKey: OOTYXRHFQMLHLX-VIZOYTHASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.37, ALogP 1.86, HBA 8, HBD 3, PSA 101.21, QED 0.5
Compound (SMILES): COc1ccc(NC2=CC(=S)NC(C)(C)C2)cc1
InChIKey: GCGPCFLURHPYIY-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.38, ALogP 3.09, HBA 3, HBD 2, PSA 33.29, QED 0.82
Compound (SMILES): COc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1
InChIKey: UMSYVUCKCOTQEL-VCHYOVAHSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 318.34, ALogP 2.73, HBA 7, HBD 1, PSA 76.7, QED 0.46
Compound (SMILES): Brc1ccc(/C=N/Nc2nc3ccccc3o2)cc1
InChIKey: WDXXKZQGXPUKCW-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.16, ALogP 4.04, HBA 4, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)ccc1O
InChIKey: KGHKSDNFYFJSDH-AFUMVMLFSA-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 399.45, ALogP 4.17, HBA 5, HBD 2, PSA 75.85, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C\c3cnn(C)c3C)c3ccccc3n2)cc1C
InChIKey: XMYMSJOTLQWCPD-MXAYSNPKSA-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 397.48, ALogP 4.32, HBA 5, HBD 1, PSA 72.17, QED 0.41
Compound (SMILES): CC(C)(C)c1cccc(/C=N/O)c1O
InChIKey: NJEQBBNVFXSQSG-KPKJPENVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 193.25, ALogP 2.5, HBA 3, HBD 2, PSA 52.82, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccccc3F)c2)cc1
InChIKey: FEDMVHJUWCOIHJ-ZVHZXABRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.4, ALogP 4.15, HBA 3, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1cccc(Cl)c1
InChIKey: CZVQZVXLUOAFKN-VYIQYICTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.95, ALogP 4.9, HBA 5, HBD 1, PSA 74.66, QED 0.58
Compound (SMILES): Cc1cc(C)nc(N/N=C2/CCCC/C2=C\c2ccccc2)n1
InChIKey: MPLQACKFDQFUJO-JOKCNHQFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 4.52, HBA 4, HBD 1, PSA 50.17, QED 0.85
Compound (SMILES): O=C(COc1cccc(Br)c1)N/N=C/C(=O)c1ccccc1
InChIKey: ATVJBTCFVXYWKM-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.2, ALogP 2.81, HBA 4, HBD 1, PSA 67.76, QED 0.49
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1ccc2c(c1)OCO2
InChIKey: PSXFZKHQJJCJDJ-LZYBPNLTSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.34, ALogP 3.47, HBA 6, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): Cn1cccc1/C=N\NC(=O)Cc1ccc(Br)c2ccccc12
InChIKey: DUVNGYUBIHHVAE-NDENLUEZSA-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 370.25, ALogP 3.63, HBA 3, HBD 1, PSA 46.39, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccc(O)cc2o/c1=N\O
InChIKey: SLQLIUHBARYDMJ-ZPHPHTNESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.31, ALogP 2.69, HBA 6, HBD 3, PSA 104.29, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: ZYMGFQRMJLJGKJ-NAOBDLHNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.45, ALogP 3.28, HBA 7, HBD 3, PSA 133.93, QED 0.23
Compound (SMILES): C/C(=N/NC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1)c1ccccc1
InChIKey: OTDFCELACZUSHG-MYYYXRDXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.4, ALogP 4.23, HBA 3, HBD 2, PSA 70.56, QED 0.52
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2c[nH]c3ccccc23)c1
InChIKey: DBRQBWCMOARKQF-VXLYETTFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.39, ALogP 3.19, HBA 3, HBD 4, PSA 89.51, QED 0.33
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2ccccc2OCc2ccccc2)c(OC)c1
InChIKey: CLNJEUPQXAZHNJ-KOEQRZSOSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.47, ALogP 4.44, HBA 5, HBD 1, PSA 69.15, QED 0.45
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: FAVKHRKHVZMCLZ-OBGWFSINSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.38, ALogP 2.45, HBA 6, HBD 1, PSA 84.83, QED 0.4
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: PLGDSQNTFRUOQS-OVCLIPMQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2c(Br)cnn2C)c(C)n1-c1cccc(Br)c1
InChIKey: OAKOHUOAAHTJBO-ZVBGSRNCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.18, ALogP 4.12, HBA 5, HBD 1, PSA 64.21, QED 0.45
Compound (SMILES): C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CC(=O)O)c4ccccc43)c(=O)n2C1c1ccc(OC)cc1.CC(=O)O
InChIKey: BXQHEFDSEOASAL-WKKHQKTCSA-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 545.57, ALogP 1.77, HBA 9, HBD 1, PSA 127.5, QED 0.35
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O
InChIKey: UKOGLHPDNKCNNA-VXLYETTFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.5, ALogP 4.38, HBA 8, HBD 3, PSA 95.84, QED 0.4
Compound (SMILES): Cc1nc(C)c(C(=O)N/N=C/c2cc(Br)ccc2O)s1
InChIKey: SMTCLIJPXXLZHV-GIDUJCDVSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1998 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.23, ALogP 2.99, HBA 5, HBD 2, PSA 74.58, QED 0.66
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(F)cc1
InChIKey: FBXHBBWRWIUZLV-CIAFOILYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.43, ALogP 4.74, HBA 5, HBD 1, PSA 50.17, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12
InChIKey: GBOOMRLVNXMOQM-SRZZPIQSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.81, ALogP 2.81, HBA 6, HBD 2, PSA 78.99, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc(-n2cccc2)cc1
InChIKey: SLNQFQIYABOZQH-SFQUDFHCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.37, ALogP 3.3, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)s1
InChIKey: VUAUGKILKHZLDI-VIZOYTHASA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  80470 nM (pChEMBL 4.093999862670898)
Descriptors: MW 294.76, ALogP 3.85, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CC12CCC(C/C1=N\NC1=NC(=O)/C(=C\c3ccc(Cl)cc3)S1)C2(C)C
InChIKey: PYCCCDOXZRYTIF-GLAYHYRKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.94, ALogP 5.1, HBA 4, HBD 1, PSA 53.82, QED 0.57
Compound (SMILES): Clc1cccc(/C=N\Nc2nccs2)c1
InChIKey: YLMKEUXFUDNJNG-QPEQYQDCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.72, ALogP 3.24, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): Cc1ccc(/N=C/c2c(O)[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: LMZXUVMSYKGAIN-RQZCQDPDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.3, ALogP 3.84, HBA 4, HBD 2, PSA 91.52, QED 0.44
Compound (SMILES): CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cc(O)ccc1O2
InChIKey: OYHRYVPSYREGSG-LKUDQCMESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.55, ALogP 3.55, HBA 5, HBD 3, PSA 86.19, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)N/N=C\c2cn(CC)nc2C)cc(OCC)c1OCC
InChIKey: CSWZGAHLPDZNMF-MTJSOVHGSA-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 388.47, ALogP 3.17, HBA 7, HBD 1, PSA 86.97, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: DKDMNUACOWYTOZ-LFVJCYFKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.61, ALogP 5, HBA 5, HBD 2, PSA 87.63, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc(OC)c1OC
InChIKey: PWEMCSAGRFLWOS-PCLIKHOPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 483.55, ALogP 3.3, HBA 7, HBD 1, PSA 106.53, QED 0.37
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)s3)nnn2-c2nonc2N)c1
InChIKey: NKVKLXISWHQACV-AWQFTUOYSA-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 424.45, ALogP 2.04, HBA 11, HBD 2, PSA 146.34, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(C)o1
InChIKey: VRJSVVSQXLQESD-AWNIVKPZSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4788 nM (pChEMBL 5.320000171661377)
Descriptors: MW 277.24, ALogP 2.16, HBA 6, HBD 1, PSA 110.88, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)cc1
InChIKey: GGDYNGQLHSQWEO-JVWAILMASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.53, ALogP 3.7, HBA 8, HBD 2, PSA 135.78, QED 0.27