lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)OCCCO1
InChIKey: GRGQGEXXFPYFLE-ZMOGYAJESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.32, ALogP 4.57, HBA 5, HBD 1, PSA 69.15, QED 0.51
Compound (SMILES): C/C(=N\OCC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1
InChIKey: JASSGMDNSVCUCB-ZVHZXABRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.46, ALogP 4.26, HBA 4, HBD 1, PSA 63.83, QED 0.64
Compound (SMILES): COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1
InChIKey: ZUQOTSUCEFVBFP-GYHWCHFESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.43, ALogP 3.29, HBA 6, HBD 2, PSA 93.29, QED 0.69
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccccc2F)C1=O
InChIKey: ZANJFXCNXVPZKX-DHRITJCHSA-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 456.5, ALogP 3.24, HBA 7, HBD 1, PSA 106.58, QED 0.31
Compound (SMILES): CCNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: ANCNMIYALYWRQU-SSDVNMTOSA-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 354.45, ALogP 3.65, HBA 3, HBD 2, PSA 41.35, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccncc1
InChIKey: MWRQHPQDTWMPLQ-ZVHZXABRSA-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 354.41, ALogP 3.85, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C1\CCCc2ccccc21
InChIKey: AXXLGSNCGWNDEH-LTGZKZEYSA-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 363.24, ALogP 4.23, HBA 3, HBD 1, PSA 50.69, QED 0.83
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccccc2OC)c(=O)n1CC(=O)N1CCOCC1
InChIKey: PQNJBECFPBDTKM-JOSACAGISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.5, ALogP -0.05, HBA 8, HBD 0, PSA 87.07, QED 0.6
Compound (SMILES): Br.CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(N)n1
InChIKey: GXTJRVSSXTUCOY-CULRIWENSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.35, ALogP 2.01, HBA 9, HBD 2, PSA 132.74, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(F)cc2)s1
InChIKey: SVQURDLVBKBSCP-MXOVAJDFSA-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 305.37, ALogP 1.8, HBA 3, HBD 1, PSA 49.93, QED 0.92
Compound (SMILES): COc1ccc(-c2c/c(=N\CCC(=O)O)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: MVDDYVSBIOFKES-DIRYEVLESA-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 337.38, ALogP 3.79, HBA 4, HBD 1, PSA 72.03, QED 0.77
Compound (SMILES): Sc1nncn1/N=C/c1ccc(Br)cc1
InChIKey: BPJDVCYIMVDSFB-LFYBBSHMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.15, ALogP 2.21, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1cccs1
InChIKey: BBSKPRBMKRPTOV-KPKJPENVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.41, ALogP 3.24, HBA 7, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccccc2)cc1
InChIKey: MFFDJRYGVWMCQY-FOWTUZBSSA-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 224.31, ALogP 3.5, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): COC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1OC
InChIKey: IOKZXRKRJUQFOB-UFFVCSGVSA-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 422.89, ALogP 3.88, HBA 7, HBD 1, PSA 86.22, QED 0.3
Compound (SMILES): Cn1/c(=N\C(=O)c2ccco2)sc2cccc(F)c21
InChIKey: RNZFZOUCXJGUTK-FYWRMAATSA-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 276.29, ALogP 2.71, HBA 4, HBD 0, PSA 47.5, QED 0.69
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIKey: NEQLEJMXGSDOED-ZBJSNUHESA-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 429.56, ALogP 5.2, HBA 7, HBD 1, PSA 68.12, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccc(OC)c1
InChIKey: GKLJMKIUYMHWSW-RMLRFSFXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): COc1cc(OC)c(/C=N/NC(N)=S)cc1Br
InChIKey: JSMDSUAJJNISAI-WLRTZDKTSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 318.2, ALogP 1.63, HBA 4, HBD 2, PSA 68.87, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1
InChIKey: RRAVVVWWUCHATP-CXUHLZMHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.4, ALogP 2.38, HBA 3, HBD 3, PSA 56.65, QED 0.45
Compound (SMILES): CCOP(=O)(OCC)/C(=N/OC(=O)c1ccccc1C)C(N)=O
InChIKey: FWEGUULLWJWDEZ-DTQAZKPQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.29, ALogP 2.22, HBA 7, HBD 1, PSA 117.28, QED 0.33
Compound (SMILES): Oc1c(Br)cccc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: ATALUDPSYPCALV-LRNAUUFOSA-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 381.1, ALogP 4.3, HBA 3, HBD 2, PSA 44.62, QED 0.27
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1C
InChIKey: WDPNNNLUNAJNKQ-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.35, ALogP 2.17, HBA 4, HBD 1, PSA 55.62, QED 0.68
Compound (SMILES): Oc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIKey: WUVOBSZNHZDHIR-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.31, ALogP 2.43, HBA 7, HBD 2, PSA 87.7, QED 0.45
Compound (SMILES): CC(C)Cn1c(-c2ccco2)cs/c1=N\c1cccnc1
InChIKey: NPLFLHAQLAAXAS-VLGSPTGOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.4, ALogP 4.09, HBA 5, HBD 0, PSA 43.32, QED 0.73
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc(O)cc2O)n1
InChIKey: MQOAVYBHCVMRBC-YBFXNURJSA-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  69140 nM (pChEMBL 4.159999847412109)
Descriptors: MW 320.35, ALogP 3.31, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)c(C)c2O)nc(-c2ccccc2O)n1
InChIKey: RPAJLGIXQVWOSR-KEBDBYFISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3304.92 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.38, ALogP 3.32, HBA 7, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): COc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1O
InChIKey: MUWHRGFVOPWZOJ-YZSQISJMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 399.49, ALogP 4.12, HBA 5, HBD 1, PSA 48.3, QED 0.67
Compound (SMILES): O=C/C(=N\Nc1ccccc1)C(=O)c1ccncc1
InChIKey: ZZDNGTPVVJMDGJ-GHRIWEEISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.26, ALogP 1.93, HBA 5, HBD 1, PSA 71.42, QED 0.29
Compound (SMILES): C=CCc1cccc(/C=N/c2cccn3cc(-c4ccccc4)nc23)c1O
InChIKey: HAMJBWQUARVZFM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 5.19, HBA 4, HBD 1, PSA 49.89, QED 0.4
Compound (SMILES): CCCCOC(=O)c1ccc(-c2ccc(/C=N/NC(=S)NCC)o2)cc1
InChIKey: FYDGZWFQEMOMFQ-FYJGNVAPSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 373.48, ALogP 3.72, HBA 5, HBD 2, PSA 75.86, QED 0.24
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C\C1CCCCC1
InChIKey: ZSUHDPZJKHLRFQ-NDENLUEZSA-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 > 4400 nM (pChEMBL 5.35699987411499)
Descriptors: MW 357.28, ALogP 4.83, HBA 3, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): Cn1cccc1/C=N/NC(=O)CNc1cccc2ccccc12
InChIKey: UTNXQIIIVJUOPU-UDWIEESQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.37, ALogP 2.74, HBA 4, HBD 2, PSA 58.42, QED 0.56
Compound (SMILES): C=CCn1/c(=N/C(=O)c2cccs2)sc2cc(NC(C)=O)ccc21
InChIKey: UVJOIPJQPIWRCD-ZPHPHTNESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 357.46, ALogP 3.65, HBA 5, HBD 1, PSA 63.46, QED 0.72
Compound (SMILES): CC(C)OCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: SCJBAQCKEQRFJA-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.78, ALogP 2.92, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1ccc(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)cc1
InChIKey: CHGRYVDOMCDAOT-CYYJNZCTSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.62, ALogP 5.09, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ANXSEHNQUCVQGA-HIMLSBAZSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.37, ALogP 4, HBA 4, HBD 1, PSA 84.6, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: VMRMXLSQHMRHLT-WKULSOCRSA-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 512.39, ALogP 5.96, HBA 5, HBD 2, PSA 96.86, QED 0.18
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1
InChIKey: UYMBMPXNYRWUCQ-SYMDOLIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 627.69, ALogP 3.45, HBA 12, HBD 2, PSA 143.73, QED 0.15
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1O
InChIKey: QSFZYUJQRRUKEE-FOKLQQMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cncc(Br)c1
InChIKey: WZTANKODANEIRR-KEBDBYFISA-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.2, ALogP 3.78, HBA 6, HBD 1, PSA 110.63, QED 0.39
Compound (SMILES): O=C(O)c1ccc(N/N=C/C=C/c2ccccc2)cc1
InChIKey: MUHJGLSGNVACDJ-FZHIPVGDSA-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 266.3, ALogP 3.5, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): CCOCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: UKMACFWFBLQHCV-HEHNFIMWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.39, ALogP 1.39, HBA 7, HBD 0, PSA 101.75, QED 0.5
Compound (SMILES): Cc1cc(C(=O)c2cnc(/N=C/N(C)C)s2)cc(C)c1O
InChIKey: YYQRZJLAUYDSGL-CAOOACKPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.39, ALogP 2.92, HBA 5, HBD 1, PSA 65.79, QED 0.54
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccco1
InChIKey: BSXLJMWTRQZHMW-OQLLNIDSSA-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 300.34, ALogP 2.62, HBA 7, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): COC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12
InChIKey: QNZUVINATWHYDT-HYARGMPZSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 365.43, ALogP 4.11, HBA 5, HBD 1, PSA 64.85, QED 0.39
Compound (SMILES): CCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: XXZTZNTYHILNJT-HZHRSRAPSA-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 401.53, ALogP 3.88, HBA 5, HBD 2, PSA 64.11, QED 0.27
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=N/O)nc2c1
InChIKey: IPEUWXJGNKVUTC-NTEUORMPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 200.2, ALogP 1.57, HBA 4, HBD 2, PSA 85.06, QED 0.42
Compound (SMILES): CCOC(=O)/C=c1\sc2n(c1=O)CCN=2
InChIKey: ARQXYDLGZDPYOB-WAYWQWQTSA-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 226.26, ALogP -1.11, HBA 6, HBD 0, PSA 60.66, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccco2)cc1
InChIKey: GUQGVNCMOYZRHM-XNTDXEJSSA-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 257.29, ALogP 2.11, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccccc1F
InChIKey: DHCXURXXDKBDQU-OXUBWTJQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.74, ALogP 5.11, HBA 6, HBD 2, PSA 98.83, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1/C=C/c1ccccc1
InChIKey: OJXJFHGWKNZSAB-NBYKJDAVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 532.62, ALogP 3.79, HBA 9, HBD 0, PSA 96.19, QED 0.32
Compound (SMILES): Brc1ccc(-c2ccc(/C=N/Nc3nc4ccccc4[nH]3)o2)cc1
InChIKey: HIWHPSBBUHMBJI-RGVLZGJSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.23, ALogP 5.03, HBA 4, HBD 2, PSA 66.21, QED 0.38
Compound (SMILES): NC(=S)N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: VLULIDRCXSGYBE-KEBDBYFISA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 874.43 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.41, ALogP 2.91, HBA 3, HBD 3, PSA 75.43, QED 0.38
Compound (SMILES): Nc1nnc(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)s1
InChIKey: OCRDEAMLLVDZKT-ACAGNQJTSA-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  7928 nM (pChEMBL 5.10099983215332)
Descriptors: MW 322.31, ALogP 0.43, HBA 9, HBD 3, PSA 156.63, QED 0.41
Compound (SMILES): Cc1ccc(-c2c(C)s/c(=N\C(=O)c3ccco3)n2C)cc1
InChIKey: JSOONLWDVGTLNT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.39, ALogP 3.7, HBA 4, HBD 0, PSA 47.5, QED 0.72
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(OCc3ccccc3)cc2)ccc1Cl
InChIKey: RCPMJFORSRKMPF-YDZHTSKRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.83, ALogP 5.06, HBA 4, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): CN(C)c1ccc(/C=N/c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: GUHVLTSSVAHUPR-XIEYBQDHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.47, ALogP 5.36, HBA 4, HBD 0, PSA 33.42, QED 0.45
Compound (SMILES): COc1cc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: SFADZUMHIJUGAX-YBFXNURJSA-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 344.37, ALogP 3.25, HBA 6, HBD 2, PSA 89.38, QED 0.59
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)c3cccc(N4C(=O)CCC4=O)c3)n(C)c12
InChIKey: GHGGCQZSFBRNAS-DQRAZIAOSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.47, ALogP 2.95, HBA 6, HBD 0, PSA 80.97, QED 0.62
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cccc(Br)c2)o1
InChIKey: ABCXJIGKWRYVEV-ZBKNUEDVSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 466.68, ALogP 3.92, HBA 7, HBD 1, PSA 115.56, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)[nH]n1
InChIKey: YIHKBLPGCULFOA-JFLMPSFJSA-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 442.57, ALogP 4.44, HBA 5, HBD 2, PSA 87.96, QED 0.45
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)cc(OC)c1O
InChIKey: BLBIRQAGVGRVEH-FRKPEAEDSA-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  69260 nM (pChEMBL 4.159999847412109)
Descriptors: MW 360.4, ALogP 1.87, HBA 9, HBD 3, PSA 110.44, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccco1
InChIKey: KKSDFZWOYYEJEI-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.35, ALogP 3.18, HBA 8, HBD 1, PSA 133.27, QED 0.21
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1cccs1
InChIKey: CDKLQCPPFNJWII-SSDVNMTOSA-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 430.87, ALogP 4.77, HBA 7, HBD 2, PSA 97.22, QED 0.24
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
InChIKey: JWXCVJIAMZRIRC-KNTRCKAVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.42, ALogP 4.01, HBA 5, HBD 1, PSA 71.78, QED 0.83
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1cncc(Br)c1
InChIKey: ZQKDKPUKDQWJIB-PGGKNCGUSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  6290 nM (pChEMBL 5.201000213623047)
Descriptors: MW 468.26, ALogP 3.56, HBA 7, HBD 1, PSA 99.11, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)c(O)c1
InChIKey: QWJBFGPPKJGMIU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.36, ALogP 1.79, HBA 6, HBD 2, PSA 90.71, QED 0.63
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1ccccn1
InChIKey: WOMHHGKUEHXHFL-OVCLIPMQSA-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 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 301.4, ALogP 2.88, HBA 7, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=N/Nc3nnc(C)n3N)c2C)cc1.Cl
InChIKey: HLEXGRQCMRJUOH-ZIOFAICLSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.4, ALogP 2.16, HBA 8, HBD 2, PSA 95.28, QED 0.42
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: GDELURXDWOVYLW-JVWAILMASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 490.54, ALogP 4.44, HBA 6, HBD 2, PSA 114.29, QED 0.26
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C(C)=C/c2ccco2)nnc1-c1ccccc1
InChIKey: OBVJTZIZWYNKSG-XLLHXKPXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.49, ALogP 3.86, HBA 7, HBD 1, PSA 85.31, QED 0.36
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1cccc(O)c1
InChIKey: ASYHLWBMSJNFOC-FZSIALSZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.69, ALogP 1.86, HBA 6, HBD 3, PSA 96.42, QED 0.45
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCN(c2ccccc2OC)CC1
InChIKey: JMRGYSJIBZRAPH-HIXSDJFHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.36, ALogP 3.57, HBA 6, HBD 1, PSA 66.4, QED 0.32
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/n1c(C)nc2ccccc2c1=O
InChIKey: LXBKQPKSTVRBKQ-SSDVNMTOSA-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 393.83, ALogP 3.44, HBA 7, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1cccc(OC)c1O
InChIKey: DRFFFOQDDZQKTC-OVCLIPMQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 2.69, HBA 7, HBD 2, PSA 80.15, QED 0.5
Compound (SMILES): O=S(=O)(N/N=C/c1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIKey: MYOBEBDVOCXGBI-LICLKQGHSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.8, ALogP 2.42, HBA 5, HBD 1, PSA 76.99, QED 0.68
Compound (SMILES): N#Cc1c(/N=C/c2ccco2)sc2c1CCCCC2
InChIKey: QWMRXFGGEHXIIP-LICLKQGHSA-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 270.36, ALogP 4.23, HBA 4, HBD 0, PSA 49.29, QED 0.61
Compound (SMILES): N#Cc1c(/N=C/c2cccs2)sc2c1CCCCC2
InChIKey: QLBWWLSFFUHUJQ-LICLKQGHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.42, ALogP 4.7, HBA 4, HBD 0, PSA 36.15, QED 0.58
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2cccs2)[nH]n1
InChIKey: SYDGILBKBXVCJW-WUXMJOGZSA-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 290.38, ALogP 2.21, HBA 7, HBD 2, PSA 71.75, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: WGXXBEBMZAVWKW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.78, ALogP 3.17, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1ccc(C)cc1
InChIKey: NXPWLSZFBIFKLI-XFFZJAGNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.22, ALogP 1.79, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): Oc1c(Br)cc(/C=N/Nc2nncc3ccccc23)cc1Br
InChIKey: FOJMLYSDDKLPGW-CNHKJKLMSA-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 422.08, ALogP 4.31, HBA 5, HBD 2, PSA 70.4, QED 0.49
Compound (SMILES): O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1nnc(O)c2ccccc12)c1ccccc1
InChIKey: FWUWEAZKNWCZME-STBIYBPSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69473 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 475.51, ALogP 4.11, HBA 6, HBD 3, PSA 116.57, QED 0.25
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCc2ccccc2)cc1O
InChIKey: GNTCSCFWZJOXGI-LDADJPATSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 2.48, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): Cc1cc(Br)ccc1-n1nc(C)c(/C=N/c2cccc3nsnc23)c1O
InChIKey: QTTLPAZWBPVUPY-AWQFTUOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.32, ALogP 4.71, HBA 7, HBD 1, PSA 76.19, QED 0.48
Compound (SMILES): N#Cc1c(/N=C/N2CCCC2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: PBZZQWVRVASUDK-LFVJCYFKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.41, ALogP 5.24, HBA 3, HBD 0, PSA 52.53, QED 0.48
Compound (SMILES): O=c1/c(=C\c2ccc(O)cc2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12
InChIKey: TZPMEOAXHJDLAQ-HMMYKYKNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.47, ALogP 4.34, HBA 5, HBD 1, PSA 54.6, QED 0.49
Compound (SMILES): C=CCS/C(N)=N\N=C\c1cc(Br)cc([N+](=O)[O-])c1O
InChIKey: SLHJHSKSGYFSFY-MKMNVTDBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.21, ALogP 2.63, HBA 6, HBD 2, PSA 114.11, QED 0.28