lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1cccs1
InChIKey: NMUKGJWVGZKRSV-VIZOYTHASA-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 286.19, ALogP 4.29, HBA 4, HBD 1, PSA 37.28, QED 0.67
Compound (SMILES): N=C1/C(=N\Nc2ccccc2F)C(=O)NN1c1ccccc1
InChIKey: KMQCLTHPCUOTPC-QFVQXBGYSA-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 297.29, ALogP 2.12, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): O=C1/C(=N/n2cnnc2)c2ccccc2N1Cc1ccccc1
InChIKey: RMIXXYYQMKRIIO-CAPFRKAQSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 303.33, ALogP 2.08, HBA 5, HBD 0, PSA 63.38, QED 0.74
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1
InChIKey: KNNPARRQZHDDDF-FSJBWODESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.43, ALogP 3.31, HBA 7, HBD 2, PSA 111.33, QED 0.52
Compound (SMILES): COc1ccc(OC)c(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)c1
InChIKey: XNSVTSBDYYWHER-YBFXNURJSA-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 347.37, ALogP 3.41, HBA 7, HBD 1, PSA 86.58, QED 0.66
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cccc(OC)c21
InChIKey: QLSLKIKHHYNILC-VLGSPTGOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.86, ALogP 3.8, HBA 5, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): C(=N/c1nc2ccccc2[nH]1)\c1cccs1
InChIKey: LBYHYFUUKWJWTM-MDWZMJQESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 227.29, ALogP 3.38, HBA 3, HBD 1, PSA 41.04, QED 0.67
Compound (SMILES): CCOc1ccc2nc3c(cc2c1)CN(CCOC)/C(=N\C)S3.Cl
InChIKey: UHFWIXBNFFKSRA-ZAGWXBKKSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.44, ALogP 3.17, HBA 5, HBD 0, PSA 46.95, QED 0.84
Compound (SMILES): CSc1ccccc1/N=C/c1nc(-c2ccccc2)oc1O
InChIKey: NAFBKLZPZGSDOA-WOJGMQOQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.38, ALogP 4.52, HBA 5, HBD 1, PSA 58.62, QED 0.57
Compound (SMILES): O=C(CC1SC(N/N=C/c2c[nH]c3ccc(OCc4ccccc4)cc23)=NC1=O)Nc1ccccc1
InChIKey: QKDWYGMBHIGSLG-MUFRIFMGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.58, ALogP 4.7, HBA 6, HBD 3, PSA 107.94, QED 0.24
Compound (SMILES): COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1
InChIKey: OMFMROYPCSSRPV-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.33, ALogP 4.58, HBA 4, HBD 0, PSA 58.52, QED 0.66
Compound (SMILES): COc1ccc(N(/N=C2\Sc3ccccc3C2=O)C(C)=O)cc1
InChIKey: CCNNPZAKZZUNBG-ZCXUNETKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.38, ALogP 3.35, HBA 5, HBD 0, PSA 58.97, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc2c(c1)OCO2
InChIKey: NJYGRFRKBOTJHP-CIAFOILYSA-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.36, ALogP 3.43, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(OC)cc1)c1csc(Nc2ccccc2)n1
InChIKey: BOXGEERGDBWEHW-MOHJPFBDSA-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 = 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 396.47, ALogP 4.27, HBA 8, HBD 2, PSA 84.84, QED 0.34
Compound (SMILES): C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1
InChIKey: PJYMQECIADKBSP-YZSQISJMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.01, ALogP 4.72, HBA 8, HBD 2, PSA 126.17, QED 0.25
Compound (SMILES): COc1ccc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)cc1
InChIKey: ROFNJSNSRYEUCK-HNENSFHCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.42, ALogP 3.31, HBA 5, HBD 0, PSA 52.82, QED 0.73
Compound (SMILES): COc1cc(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIKey: VOIXUJQSPVUIPB-XHLNEMQHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 472.59, ALogP 3.65, HBA 6, HBD 2, PSA 77.4, QED 0.37
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2cccc3cccnc23)o1
InChIKey: QFLYNZHDPSNOJV-OGLMXYFKSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 437.52, ALogP 5.83, HBA 5, HBD 1, PSA 67.49, QED 0.27
Compound (SMILES): O=C(N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1)c1ccc(Cl)cc1
InChIKey: VPHGVZNVGCNSQR-CVKSISIWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.88, ALogP 5.23, HBA 4, HBD 1, PSA 63.58, QED 0.35
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1cccs1
InChIKey: AOFKPIBGMYTJGH-CXUHLZMHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.33, ALogP 3.46, HBA 4, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2c2ccccc2)cc1
InChIKey: VRAPIPWTLGNSLM-LQEKTIAZSA-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 522.63, ALogP 6.78, HBA 6, HBD 0, PSA 58.89, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: IYPQWYJDTBFOEO-YBFXNURJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.37, ALogP 2.48, HBA 6, HBD 3, PSA 133.93, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CSc1nc2ccccc2s1
InChIKey: MRXBGFJPRIUPTD-ZMOGYAJESA-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 434.55, ALogP 4.76, HBA 7, HBD 1, PSA 76.47, QED 0.26
Compound (SMILES): C=CCn1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: WPBYXCPKBXBZSV-YSMPRRRNSA-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 393.45, ALogP 5.49, HBA 4, HBD 1, PSA 59.53, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIKey: RKFMSVAVRCLQON-XDHOZWIPSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.3, ALogP 4.13, HBA 5, HBD 1, PSA 84.6, QED 0.41
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccco1
InChIKey: FAGJHGPKZZNRMU-VCHYOVAHSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.76, ALogP 3.19, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(N/N=C/c2ccc(N3CCOCC3)s2)c1
InChIKey: GPRVDBNZTWBIJR-UFFVCSGVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.83, ALogP 4.7, HBA 5, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C/c2ccc(C(=O)N3[C@H](c4ccc(C)cc4)[C@@H](C)CC[C@H]3C(=O)OC)cc2)[C@@H](CO)O1
InChIKey: QLADREMRYAWKAH-WABAOXJQSA-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 546.66, ALogP 4.76, HBA 7, HBD 1, PSA 97.66, QED 0.21
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
InChIKey: WNJVJGJCDUQKHZ-LPYMAVHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 2.61, HBA 7, HBD 1, PSA 87.61, QED 0.63
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: NLEDPRHIQSRERF-CIAFOILYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.23, ALogP 5.02, HBA 4, HBD 1, PSA 42.21, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1
InChIKey: VODVJMAXABFWMF-JJIBRWJFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.54, ALogP 3.7, HBA 5, HBD 1, PSA 42.31, QED 0.74
Compound (SMILES): COc1ccc(/C=N/Nc2ccccn2)c(OC)c1OC
InChIKey: ZFSCKBHLUILGCT-LICLKQGHSA-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 287.32, ALogP 2.55, HBA 6, HBD 1, PSA 64.97, QED 0.65
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OCC)cc3)nnn2-c2nonc2N)cc1
InChIKey: PGMUBVHBLVNEIH-AFUMVMLFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.5, ALogP 2.85, HBA 11, HBD 2, PSA 155.57, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C1\CCc2ccccc21
InChIKey: YHFOOEZWVLLHPT-DTQAZKPQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.29, ALogP 3.36, HBA 4, HBD 1, PSA 67.53, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccccc2)c1)c1ccccc1
InChIKey: NLZPQJKGVNXTCV-WZGDJCGDSA-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 370.46, ALogP 4.68, HBA 4, HBD 2, PSA 65.85, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1
InChIKey: CUGCGTYXPCRTLR-LPYMAVHISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 67330 nM (pChEMBL 4.170000076293945)
Descriptors: MW 390.4, ALogP 4.31, HBA 6, HBD 3, PSA 116.86, QED 0.33
Compound (SMILES): CCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: NVUYZWVSOBOUGG-LHLOQNFPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.45, ALogP 2.37, HBA 8, HBD 0, PSA 107.92, QED 0.35
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccccc1Cl
InChIKey: IDDQIYZGJMLTCJ-OAMFTAOGSA-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 454.98, ALogP 5.91, HBA 6, HBD 1, PSA 66.29, QED 0.2
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSC1=NCCS1
InChIKey: WHDRZXOPRHXSMY-DNTJNYDQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.52, ALogP 1.34, HBA 13, HBD 2, PSA 158.7, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1c[nH]c2ccccc12
InChIKey: OMUNCMNLGJWBIB-WKULSOCRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.48, ALogP 5.53, HBA 5, HBD 2, PSA 88.21, QED 0.27
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OCC)cc1
InChIKey: JQGAHXVEWUKPLB-RORWIDQYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.47, ALogP 5, HBA 5, HBD 0, PSA 55.04, QED 0.67
Compound (SMILES): Cc1cc(C)c2nc3s/c(=C/c4ccccc4)c(=O)n3c2c1
InChIKey: NWQHWMXFZYTJDR-XNTDXEJSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.39, ALogP 3.07, HBA 4, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)o1)C(O)(c1ccccc1)c1ccccc1
InChIKey: MFBNOVHQKIMWOR-XIEYBQDHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.48, ALogP 3.66, HBA 5, HBD 2, PSA 78.07, QED 0.49
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1cc(Cl)ccc1O
InChIKey: LNJLRIULTFESJC-CXUHLZMHSA-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 280.76, ALogP 3.34, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)cc1
InChIKey: NWTKBZMVLCIZPM-WPWMEQJKSA-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 430.55, ALogP 4, HBA 5, HBD 1, PSA 58.86, QED 0.48
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-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 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIKey: CJCNDUFXXRRGDZ-BHGWPJFGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.28, ALogP 4.48, HBA 4, HBD 2, PSA 75.07, QED 0.37
Compound (SMILES): CCn1c(C)c(/C=N/Nc2nc3ccccc3s2)c2ccccc21
InChIKey: CRGFTAFCLJXINH-UDWIEESQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.45, ALogP 5.03, HBA 5, HBD 1, PSA 42.21, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2S/C(=N\C)N(C)C2=O)sc(C)c1C
InChIKey: AQMWZJMIANAXFM-MSUUIHNZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.5, ALogP 2.43, HBA 7, HBD 1, PSA 88.07, QED 0.79
Compound (SMILES): O=C1CCSC(N/N=C/c2ccc(Cl)cc2Cl)=N1
InChIKey: XJGNAVKCPAPPGC-MKMNVTDBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.19, ALogP 2.94, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: YUZAKZNLTPXJGT-WOJGMQOQSA-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 328.33, ALogP 2.3, HBA 6, HBD 1, PSA 106.72, QED 0.5
Compound (SMILES): COc1cc(/C=N/N(C)c2ccccc2)ccc1O
InChIKey: AMZSDOVHMZVCSI-LFIBNONCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.31, ALogP 2.87, HBA 4, HBD 1, PSA 45.06, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)cc1
InChIKey: NOIFWEYOLLHIMW-GXDHUFHOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.25, ALogP 3.04, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): Brc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)s1
InChIKey: FDWISOQOYCHXRK-XDHOZWIPSA-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 357.28, ALogP 6, HBA 3, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)c1
InChIKey: RPXGZCCOQIIMPO-TWKHWXDSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 558.66, ALogP 4.35, HBA 8, HBD 2, PSA 117.92, QED 0.23
Compound (SMILES): CCN(CC)c1ccc(C2C(C(=O)OC)=C(C)N=C(C)/C2=C(/O)OC)cc1
InChIKey: YHZCNBBIUJDVFL-LVZFUZTISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.47, ALogP 3.95, HBA 6, HBD 1, PSA 71.36, QED 0.6
Compound (SMILES): CCOc1cc(/C=N/NC(=O)COc2cccc(C)c2)ccc1OC(=O)c1cccs1
InChIKey: ZCOCFRDIOWPFCZ-ZVHZXABRSA-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 438.51, ALogP 4.2, HBA 7, HBD 1, PSA 86.22, QED 0.23
Compound (SMILES): N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)c2cccnc2Cl)cc1
InChIKey: WGOGLMNVJZRWAD-QQTULTPQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.82, ALogP 4.21, HBA 3, HBD 0, PSA 69.35, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: NJCIPBMPCDJPIM-ZMOGYAJESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.48, ALogP 3.78, HBA 8, HBD 1, PSA 116.37, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cc2cc3c(cc2nc1Cl)OCCO3)c1ccccc1O
InChIKey: TVMSRCYWIQWVQL-UFFVCSGVSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.79, ALogP 3.13, HBA 6, HBD 2, PSA 93.04, QED 0.41
Compound (SMILES): COc1ccc2o/c(=N/NC(=S)Nc3ccccc3)c(C(N)=O)cc2c1
InChIKey: WWWRTUORCYCVAJ-HEHNFIMWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.42, ALogP 2.34, HBA 5, HBD 3, PSA 101.88, QED 0.48
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIKey: HJLSBIOYAYQNPN-GIJQJNRQSA-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 318.76, ALogP 2.91, HBA 4, HBD 1, PSA 69.97, QED 0.39
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cccc(OC)c2)sc2cc(OC)ccc21
InChIKey: KECGVHIMXBCEIC-VXPUYCOJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 386.43, ALogP 2.63, HBA 7, HBD 0, PSA 79.12, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1
InChIKey: NGXHBLPYQKALAI-UZWMFBFFSA-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 581.65, ALogP 5.12, HBA 8, HBD 2, PSA 123.91, QED 0.17
Compound (SMILES): Cn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21
InChIKey: ALZRXBMWITZQOA-GFMRDNFCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.52, ALogP 4.12, HBA 6, HBD 0, PSA 88.11, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1cccc(F)c1
InChIKey: QMSQGTWIDROFKH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.7, ALogP 3.24, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2nc3ccccc3n2C)cc1
InChIKey: GMZKZKKUGRZMQA-WOJGMQOQSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 292.34, ALogP 2.65, HBA 4, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccc(Cl)cc3)cc2n2ccccc12
InChIKey: JXEQNKIGNUUZKM-VULFUBBASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 449.89, ALogP 4.45, HBA 6, HBD 1, PSA 81.4, QED 0.26
Compound (SMILES): CC(=C/c1ccco1)/C=N/NC(=O)CSc1nnc(SCc2ccc(C)cc2)s1
InChIKey: LGJUWLXVYSLWHH-AWTHELJJSA-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 444.61, ALogP 5.03, HBA 8, HBD 1, PSA 80.38, QED 0.28
Compound (SMILES): CO/N=C(\Cn1ncc(N2CCCC2)c(Br)c1=O)c1ccc(Cl)cc1
InChIKey: WUATWPBVELCKLK-KGENOOAVSA-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 425.71, ALogP 3.31, HBA 6, HBD 0, PSA 59.72, QED 0.54
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1OC
InChIKey: KSCASRZMJZPAON-ZJELIMRPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.27, ALogP 4.31, HBA 7, HBD 2, PSA 117.86, QED 0.31
Compound (SMILES): CCCCC/N=C(/C)c1c(O)oc2ccccc2c1=O
InChIKey: ZOFVQCPJAPTLEG-BOPFTXTBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.33, ALogP 3.5, HBA 4, HBD 1, PSA 62.8, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(=S)N/N=C2/CCCCc3ccccc32)c1
InChIKey: NWVGHEMPUOSLMU-PYCFMQQDSA-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 337.49, ALogP 4.72, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: YYZKSEAWRHPAAL-ZYZAVJBWSA-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 337.41, ALogP 3.18, HBA 7, HBD 1, PSA 65.19, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)o1
InChIKey: AJFXAKTZPJLPHS-JJIBRWJFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.47, ALogP 3.51, HBA 5, HBD 2, PSA 78.07, QED 0.45
Compound (SMILES): CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(CN4CCOCC4)c3)c3ccccc3n2)c1
InChIKey: HDAJPHABDIEHDY-UZWMFBFFSA-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 524.62, ALogP 4.91, HBA 7, HBD 1, PSA 85.28, QED 0.25
Compound (SMILES): CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIKey: QXOAAPILNGTDRY-SQFISAMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 2.57, HBA 5, HBD 0, PSA 51.43, QED 0.88
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCCS/C1=N\c1ccccc1
InChIKey: DNPUOUXWIOBVCL-DQRAZIAOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.47, ALogP 4.92, HBA 5, HBD 0, PSA 58.7, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: MBBWQVQIMRGFRJ-HYARGMPZSA-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 347.37, ALogP 3.69, HBA 4, HBD 2, PSA 83.7, QED 0.55
Compound (SMILES): Cc1ccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc1
InChIKey: FOACXMGQYSRLBE-PXLXIMEGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.39, ALogP 5, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: LHMLDNHENMNJKV-ZHZULCJRSA-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 359.45, ALogP 3.05, HBA 4, HBD 2, PSA 87.63, QED 0.61
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(NC(C)=O)ccc3n2C)cc1
InChIKey: WRMHRTIQPOFKSI-BZZOAKBMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.64, ALogP 3.75, HBA 6, HBD 1, PSA 100.84, QED 0.52
Compound (SMILES): C/C(CCCO)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: IPTLJRIEZBMOMZ-WQLSENKSSA-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 282.26, ALogP 2.06, HBA 7, HBD 2, PSA 130.9, QED 0.45
Compound (SMILES): COc1ccc2nc(/N=C/c3c(C)nn(-c4ccc(C)cc4)c3O)sc2c1
InChIKey: WCNQAXOTZXXJML-SRZZPIQSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.46, ALogP 4.56, HBA 7, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccs2)ccc1O
InChIKey: SSBKRCFODRDMFY-RIYZIHGNSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  5620 nM (pChEMBL 5.25)
Descriptors: MW 276.32, ALogP 2.23, HBA 5, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C2\CC(=O)c3ccccc32)cc1
InChIKey: NTCDOWNXPSCQRK-LVZFUZTISA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 26850 nM (pChEMBL 4.570000171661377)
Descriptors: MW 322.36, ALogP 2.73, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): CCn1cc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c(C)n1
InChIKey: IJEIUYLDMUPBEV-WGARJPEWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.53, ALogP 4.6, HBA 5, HBD 1, PSA 64.21, QED 0.37
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cccc(C)c2)n(C)c1C
InChIKey: UNTJQEIRBAFDDV-MSUUIHNZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.4, ALogP 2.62, HBA 5, HBD 0, PSA 60.66, QED 0.82
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=S)NCc3ccccc3)ccc21
InChIKey: HSKAJXCGWJKRSC-UDWIEESQSA-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 353.45, ALogP 1.88, HBA 5, HBD 2, PSA 63.35, QED 0.43
Compound (SMILES): C/C(=N/NC(=O)c1ccc(C)s1)c1cccc(NC(=O)COc2ccc(Cl)cc2C)c1
InChIKey: ZAAAZACELDYEIA-QQXSKIMKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.97, ALogP 5.19, HBA 5, HBD 2, PSA 79.79, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: VAOXGZKYIZBTGH-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.38, ALogP 3.4, HBA 6, HBD 1, PSA 86.22, QED 0.31
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: JWNLQKIKUNYHBR-NTUHNPAUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.31, ALogP 1.2, HBA 3, HBD 3, PSA 73.72, QED 0.43