lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccnc2ccccc12
InChIKey: CPFPCEKODISHHR-IFRROFPPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.74, ALogP 2.71, HBA 6, HBD 2, PSA 89.08, QED 0.44
Compound (SMILES): CC(C)NC(=S)N/N=C/c1cc(Br)ccc1O
InChIKey: QDDHNSOBCFFRNK-AWNIVKPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.22, ALogP 2.36, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: LUQCAHUGIGLIBE-QGOAFFKASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.29, ALogP 4.15, HBA 6, HBD 1, PSA 106.07, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cn1
InChIKey: RDSWWDUAAFOOEC-RGVLZGJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.33, ALogP 3.32, HBA 6, HBD 1, PSA 110.63, QED 0.43
Compound (SMILES): CC(=O)c1sc(N/N=C/c2cccc(O)c2)nc1C
InChIKey: AOICFTFKVOYZOB-VGOFMYFVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.33, ALogP 2.81, HBA 6, HBD 2, PSA 74.58, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)C(=O)N/N=C/c1ccc(O)cc1O
InChIKey: IDNCTMMAWXJSJE-ZEELXFFVSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.31, ALogP 0.11, HBA 8, HBD 6, PSA 163.84, QED 0.26
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(OC)c(O)c3)ccc21
InChIKey: HONZTZXKJAHWQU-RGVLZGJSSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 352.39, ALogP 2.84, HBA 6, HBD 2, PSA 88.74, QED 0.55
Compound (SMILES): C/C(=N\Nc1nncc2ccccc12)c1cccc(OC(F)F)c1
InChIKey: BMNVLLLPJIHCQZ-SRZZPIQSSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.32, ALogP 4.07, HBA 5, HBD 1, PSA 59.4, QED 0.57
Compound (SMILES): COc1c(Br)cc(Br)cc1/C=N/n1c(C)nnc1C
InChIKey: NEAMJYBMOALBNZ-GIDUJCDVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.06, ALogP 3.31, HBA 5, HBD 0, PSA 52.3, QED 0.76
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1
InChIKey: MORMFMXGUXFXPZ-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.42, ALogP 1.71, HBA 5, HBD 2, PSA 63.47, QED 0.37
Compound (SMILES): Fc1ccccc1NC(=S)N/N=C/c1ccccc1Br
InChIKey: ITXAOUGARQFJLP-RQZCQDPDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.23, ALogP 3.91, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: ILMJQMSWAJLTDA-ZMOGYAJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 396.41, ALogP 3.67, HBA 6, HBD 1, PSA 87.79, QED 0.42
Compound (SMILES): Fc1ccccc1/C=N/n1cc(-c2ccccc2)nc1S
InChIKey: XHELTRJXBWYPIM-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.36, ALogP 3.86, HBA 4, HBD 1, PSA 30.18, QED 0.58
Compound (SMILES): CNC(=S)N/N=C/C1=CCC2CC1C2(C)C
InChIKey: HWMYIJGLRPXOQU-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.37, ALogP 2.06, HBA 2, HBD 2, PSA 36.42, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: DAIUCFCXLZZLSR-DEDYPNTBSA-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  85330 nM (pChEMBL 4.068999767303467)
Descriptors: MW 403.46, ALogP 2.04, HBA 6, HBD 3, PSA 119.3, QED 0.4
Compound (SMILES): O=C(N/N=C1/CC2CCC1C2)c1cc2ccccc2cc1O
InChIKey: GUXLIZBICPCSSH-MNDPQUGUSA-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 294.35, ALogP 3.45, HBA 3, HBD 2, PSA 61.69, QED 0.83
Compound (SMILES): O=C(CSc1ccccn1)N/N=C/c1c[nH]c2ccccc12
InChIKey: WRPVVNKSRHKIEP-VXLYETTFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.38, ALogP 2.81, HBA 4, HBD 2, PSA 70.14, QED 0.43
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1[nH]nc2c1CCC2)=C\c1ccco1
InChIKey: HIYUBIUYIOWMLI-CCLXQDPASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.41, ALogP 2.98, HBA 7, HBD 2, PSA 84.89, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1
InChIKey: LAEAICIHMHJQSL-LFIBNONCSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 313.39, ALogP 2.42, HBA 6, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1Cl
InChIKey: WCDZFNKPWPXDMY-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.76, ALogP 3.71, HBA 4, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1OC(F)(F)C(F)F
InChIKey: CACWPPWNCCXMRE-LIMNOBDPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478.2, ALogP 3.48, HBA 5, HBD 3, PSA 100.02, QED 0.26
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccccn2)s1
InChIKey: MMKIBXLZUXTSKE-RIYZIHGNSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 245.31, ALogP 2.22, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CC(/C=C/C=C/c1ccccc1)=N/NC(=O)CNc1ccc(C)cc1
InChIKey: DMOUOCQUMBMMJH-DNBJZMSNSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.44, ALogP 4.17, HBA 3, HBD 2, PSA 53.49, QED 0.45
Compound (SMILES): C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: PMHRVSSRXJGKHI-OGLMXYFKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.54, ALogP 6.52, HBA 6, HBD 1, PSA 67.49, QED 0.15
Compound (SMILES): CCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2cccc(OC)c2)c(OC)c1
InChIKey: ONPIFDREIRHMOB-AFUMVMLFSA-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 456.5, ALogP 2.09, HBA 7, HBD 3, PSA 127.35, QED 0.21
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C(\C)COc3ccccc3)nnn2-c2nonc2N)cc1
InChIKey: NEWPZTZNGAJILM-MFKUBSTISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.5, ALogP 2.87, HBA 11, HBD 2, PSA 155.57, QED 0.26
Compound (SMILES): COc1ccc(/N=C\c2ccc(-c3ccccc3)o2)cc1
InChIKey: LOFNWALEXHZUGO-UYRXBGFRSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.32, ALogP 4.71, HBA 3, HBD 0, PSA 34.73, QED 0.65
Compound (SMILES): N#C/C(=N/Nc1ccccc1[N+](=O)[O-])C(N)=S
InChIKey: JQQOOMBCCJYPAQ-QPEQYQDCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 249.25, ALogP 1.17, HBA 6, HBD 2, PSA 117.34, QED 0.36
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1)NCc1ccco1
InChIKey: IYDMATBYCQDXBF-BRJLIKDPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.52, ALogP 3.27, HBA 8, HBD 2, PSA 136.07, QED 0.23
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(Br)cc2)n1N.Cl
InChIKey: JEMDVMROGAMHNI-AWFSDRIXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.14, ALogP 1.51, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: HJRQRNHNAUWGAL-CVKSISIWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.48, ALogP 4.53, HBA 4, HBD 1, PSA 55.62, QED 0.37
Compound (SMILES): C(=N/NCc1ccccc1)\c1ccc2ncccc2c1
InChIKey: KXVUUUGQERAIMJ-DEDYPNTBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 261.33, ALogP 3.36, HBA 3, HBD 1, PSA 37.28, QED 0.58
Compound (SMILES): C(=N/Nc1ccccc1)\c1nc2ccccc2s1
InChIKey: HQPNSDYDYJDSHY-XNTDXEJSSA-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 253.33, ALogP 3.74, HBA 4, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): CCc1nnc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1N
InChIKey: JMECPFYVVBZRIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.33, ALogP 2.17, HBA 9, HBD 2, PSA 137.4, QED 0.3
Compound (SMILES): Cn1cccc1/C=N/NC(=O)Cc1cccc2ccccc12
InChIKey: OMBDHPOJZUWSKA-CPNJWEJPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.35, ALogP 2.87, HBA 3, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)c(OC)c1
InChIKey: CSUCZXBVNATANU-OEAKJJBVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 472.59, ALogP 4.06, HBA 8, HBD 1, PSA 93.12, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1cc(/C=N/NC(=O)c2ccco2)c2ccccc21
InChIKey: IAIZMRPUKQAUML-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.38, ALogP 3.78, HBA 6, HBD 1, PSA 85.83, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: UXWDRTPXZRHHCL-REZTVBANSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7449 nM (pChEMBL 5.130000114440918)
Descriptors: MW 350.33, ALogP 1.68, HBA 6, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): CN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1
InChIKey: JMXVXXYHXWIOOS-CIAFOILYSA-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 325.41, ALogP 3.27, HBA 2, HBD 1, PSA 65.53, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/n1c(S)nnc1-c1ccccn1)OCO2
InChIKey: HHUIEVIKOSGJDI-REZTVBANSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.35, ALogP 2.15, HBA 10, HBD 1, PSA 117.56, QED 0.32
Compound (SMILES): Fc1cccc(/C=N/Nc2nncc3ccccc23)c1
InChIKey: LPRBFSCGWYSGQM-RQZCQDPDSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 266.28, ALogP 3.21, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): COc1cccc(/C=N/c2ccc3c(c2)CCC3)c1O
InChIKey: ASFLQPSNVCRBOH-WOJGMQOQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.33, ALogP 3.64, HBA 3, HBD 1, PSA 41.82, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=O)CN3CCCC3)o2)cc1Cl
InChIKey: YYQOAOIDYFOEGI-RGVLZGJSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 345.83, ALogP 3.45, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1cccc(Cl)c1
InChIKey: NTTQBGWLVYQFAL-NHDPSOOVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.79, ALogP 4.18, HBA 6, HBD 1, PSA 106.97, QED 0.36
Compound (SMILES): CN1CCc2c1nc1ccccc1c2/N=C1\CCCN1Cc1ccccc1.Cl
InChIKey: YJUKURVQOSZUFR-JMFMGIQESA-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 356.47, ALogP 4.55, HBA 3, HBD 0, PSA 31.73, QED 0.69
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1cccc(Cl)c1Cl
InChIKey: LLLJOWDTLKKXNP-GAYQJXMFSA-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 271.11, ALogP 1.74, HBA 6, HBD 2, PSA 81.12, QED 0.51
Compound (SMILES): Cc1cc(=O)n2c(n1)/C(=N\Nc1ccccc1)C(=O)N2
InChIKey: RATDWVDVSQDWCF-LFIBNONCSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 269.26, ALogP 0.45, HBA 6, HBD 2, PSA 88.38, QED 0.77
Compound (SMILES): C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1
InChIKey: MNRKMNLKMNYVRO-CPNJWEJPSA-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 313.43, ALogP 3.72, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): CC/N=c1\scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1
InChIKey: KZIIEGBODOVEML-KZBGNHQJSA-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 370.27, ALogP 3.14, HBA 6, HBD 1, PSA 59.11, QED 0.84
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1ccco1
InChIKey: XEZRVVOHNWTUAE-NTUHNPAUSA-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 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 290.37, ALogP 3.08, HBA 7, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): Cc1ccc(O)c(/N=C/c2sc3ccccc3c2Cl)c1
InChIKey: XHMAXRGFAJKLCU-GIJQJNRQSA-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 301.8, ALogP 5.32, HBA 3, HBD 1, PSA 32.59, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CC(c3cccs3)CC(O)=C2C1c1cccs1
InChIKey: VNVZNZXZELRKRR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 35987 nM (pChEMBL 4.440000057220459)
Descriptors: MW 399.54, ALogP 5.57, HBA 6, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C(=O)Nc1ccccn1
InChIKey: KXYFGDQQDXQQBJ-CXUHLZMHSA-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  10816 nM (pChEMBL 4.966000080108643)
Descriptors: MW 284.28, ALogP 0.88, HBA 5, HBD 3, PSA 103.68, QED 0.44
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=N/Nc3nc(C)cc(O)n3)cc2)cc1
InChIKey: FHIICLDBPVHFJG-WSDLNYQXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.42, ALogP 3.3, HBA 8, HBD 2, PSA 105.93, QED 0.36
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc(Br)c1O
InChIKey: VGPSROPZQINQSN-LPYMAVHISA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.38, ALogP 3.1, HBA 6, HBD 2, PSA 108.3, QED 0.47
Compound (SMILES): CCOc1cc(/C=N/O)ccc1OCc1ccc(C)cc1
InChIKey: ORZXAVVYGYBRFH-WOJGMQOQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.34, ALogP 3.78, HBA 4, HBD 1, PSA 51.05, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cc3ccccc3nc2Cl)cc1
InChIKey: IEFQXBVSDWMOGI-VXLYETTFSA-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 325.76, ALogP 4.03, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)c(O)c1
InChIKey: KMXMWTWCMDZJJY-XIEYBQDHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.48, ALogP 5.11, HBA 4, HBD 1, PSA 48.19, QED 0.46
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1cccc(C)c1
InChIKey: QRQSPILCQPGILA-LPYMAVHISA-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 353.38, ALogP 1.85, HBA 5, HBD 3, PSA 112.55, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccc(OC)cc2)cc1
InChIKey: LNWZCAHWHXGGAY-PXLXIMEGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.52, ALogP 3.54, HBA 4, HBD 2, PSA 48.89, QED 0.42
Compound (SMILES): COc1cccc(N2C(=O)CC(N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)c1
InChIKey: NMBHWESBQMKHGT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 482.58, ALogP 1.38, HBA 8, HBD 1, PSA 99.26, QED 0.27
Compound (SMILES): COc1ccc(-c2oc(/N=C/N3CCOCC3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: DMDYKLQVNPROFL-WGOQTCKBSA-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 417.47, ALogP 4.49, HBA 6, HBD 0, PSA 80.22, QED 0.43
Compound (SMILES): Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)c(O)c1Br
InChIKey: RUMPQGYSGMSMKV-CNHKJKLMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.15, ALogP 4.05, HBA 7, HBD 3, PSA 83.53, QED 0.4
Compound (SMILES): O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: KQJDRHLNGAEBBK-WYMPLXKRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.38, ALogP 2.66, HBA 5, HBD 2, PSA 107.94, QED 0.47
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1
InChIKey: VBFHXBJHDFRLDK-BUVRLJJBSA-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 359.43, ALogP 4.35, HBA 4, HBD 2, PSA 62.72, QED 0.49
Compound (SMILES): CCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: FCXLTQGDMSICFY-FYJGNVAPSA-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 373.48, ALogP 3.1, HBA 5, HBD 2, PSA 64.11, QED 0.42
Compound (SMILES): Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: BZUJMHCJEWXJLM-UFFVCSGVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.38, ALogP 3.54, HBA 7, HBD 2, PSA 122.65, QED 0.38
Compound (SMILES): COC(=O)C1C(O)C(C)C(O)C(C)/C=C\C=C(/C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)/C(C)=C/C(C)(O)C(O)C(C)C1O
InChIKey: JDECNKBYILMOLE-VWSKNAGGSA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 769.84, ALogP 3.1, HBA 14, HBD 7, PSA 238.61, QED 0.13
Compound (SMILES): O=c1nc2s/c(=C\c3ccco3)c(=O)n2nc1Cc1ccccc1
InChIKey: DBNKXWNKLFLOHW-UVTDQMKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.36, ALogP 1.24, HBA 7, HBD 0, PSA 77.47, QED 0.56
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccco2)c1
InChIKey: VTCYKUIOEFIJPJ-OQLLNIDSSA-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 284.34, ALogP 3.02, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccc(Cl)c1)C(c1ccncc1)N1CCOCC1
InChIKey: PKVOURYNIIDCGC-FYJGNVAPSA-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 358.83, ALogP 2.26, HBA 5, HBD 1, PSA 66.82, QED 0.66
Compound (SMILES): C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccccn1
InChIKey: NNHOXDDQALNHRY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.38, ALogP 2.03, HBA 4, HBD 2, PSA 83.45, QED 0.64
Compound (SMILES): C=C1S/C(=N/c2ccccc2Cl)N(C(=O)c2sc3ccccc3c2Cl)C1(C)C
InChIKey: UWGWRVLVWZBCQF-HIXSDJFHSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 447.41, ALogP 7.38, HBA 4, HBD 0, PSA 32.67, QED 0.41
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(/C=N/Nc2ccc(Br)cc2)o1
InChIKey: XSWMZGMUJQTAAH-SRZZPIQSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.24, ALogP 5.16, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cc(OC)cc([N+](=O)[O-])c2O)sc(C)c1C
InChIKey: UXRPLEBPCKOVPS-QGMBQPNBSA-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 378.41, ALogP 3.91, HBA 8, HBD 1, PSA 111.26, QED 0.35
Compound (SMILES): COCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: SKANKTHLRZCADV-OVCLIPMQSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.31, ALogP 0.98, HBA 6, HBD 2, PSA 88.74, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(=O)Cc2cccs2)c([N+](=O)[O-])cc1OC
InChIKey: ZBRTVHRVIKDHPC-CXUHLZMHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.37, ALogP 2.37, HBA 7, HBD 1, PSA 103.06, QED 0.47
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCCC3)/C1=N/Nc1cccc(C(F)(F)F)c1
InChIKey: ZUGDHVGQUMCMSJ-QRVIBDJDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.33, ALogP 2.04, HBA 6, HBD 2, PSA 88.38, QED 0.78
Compound (SMILES): Cc1ccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)o1
InChIKey: JSVXRIOGJDFPBM-VCHYOVAHSA-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 301.39, ALogP 3.19, HBA 3, HBD 2, PSA 66.63, QED 0.66
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1ccccc1)CCCC3
InChIKey: ISNUDAUTHOXMNQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.39, ALogP 3.22, HBA 5, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: JSQRKBXDHZKOIA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.96, ALogP 3.52, HBA 6, HBD 1, PSA 96.66, QED 0.42
Compound (SMILES): Clc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCn2ccnc2)cc1Cl
InChIKey: LIJFTMQMIGHAKU-QQTULTPQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.36, ALogP 5.44, HBA 6, HBD 0, PSA 48, QED 0.41
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIKey: FYOGNADCOHPXCH-MFKUBSTISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.52, ALogP 3.35, HBA 8, HBD 1, PSA 151.29, QED 0.32
Compound (SMILES): Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1
InChIKey: KQXADGBCQLGYOI-OQLLNIDSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.25, ALogP 3.39, HBA 5, HBD 1, PSA 71.76, QED 0.73
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1
InChIKey: NUHLAYHIDANNAI-DJKKODMXSA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5949 nM (pChEMBL 5.230000019073486)
Descriptors: MW 324.26, ALogP 3.73, HBA 4, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): C=CCn1c(N/N=C/c2ccc(O)cc2)nc2ccccc2c1=O
InChIKey: LEDHKHXTGQUQCZ-XDHOZWIPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.35, ALogP 2.73, HBA 6, HBD 2, PSA 79.51, QED 0.43
Compound (SMILES): NC(=O)c1ccccc1/N=C/C=C(\O)c1ccccc1
InChIKey: FCEFMKSEZNRGQR-ODXRKRKHSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 266.3, ALogP 3.09, HBA 3, HBD 2, PSA 75.68, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1
InChIKey: JKNCBDOZPMOPLE-MHWRWJLKSA-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 317.42, ALogP 2.34, HBA 6, HBD 1, PSA 66.28, QED 0.68
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIKey: QEEBOUMSFBGTCJ-FYJGNVAPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.84, ALogP 3.19, HBA 6, HBD 0, PSA 88.28, QED 0.44
Compound (SMILES): CCOc1ccc(/C=N/NC(=S)NC2CC3CC2C2C=CCC32)cc1
InChIKey: JELVGAHNVHSJON-CIAFOILYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.51, ALogP 3.48, HBA 3, HBD 2, PSA 45.65, QED 0.37
Compound (SMILES): OCC(CO)(CO)/N=C/c1c(O)ccc2ccccc12
InChIKey: FCOBRBNHDSNMTB-FRKPEAEDSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 275.3, ALogP 0.68, HBA 5, HBD 4, PSA 93.28, QED 0.6