lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CO)(CO)/N=C\c1cc(I)cc(I)c1O
InChIKey: BLROBJDNWBFFTJ-CPSFFCFKSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.04, ALogP 1.76, HBA 4, HBD 3, PSA 73.05, QED 0.47
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: XQWJVLQZUBRSRB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.61, ALogP 3.11, HBA 7, HBD 1, PSA 66.29, QED 0.56
Compound (SMILES): Nc1c2c(nc3ccc(Br)cc13)N(c1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: WKTSLYXVZFHACV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.22, ALogP 4.27, HBA 3, HBD 1, PSA 42.15, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2c(CN(CC(C)C)CC(C)C)c(O)ccc12
InChIKey: NYWKKCSHKDEUOA-UHFFFAOYSA-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 317.43, ALogP 3.92, HBA 4, HBD 1, PSA 53.68, QED 0.82
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: SSOWBVFTNIJHQK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.5, ALogP 4.5, HBA 6, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): COCc1c(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)oc2ccccc12
InChIKey: SXCYZDOFYBPQGS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.44, ALogP 3.5, HBA 6, HBD 1, PSA 98.08, QED 0.63
Compound (SMILES): O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: BXSQZDXBPVRFFZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 396.49, ALogP 3.47, HBA 5, HBD 1, PSA 88.33, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1C
InChIKey: CJWNXTDUMNCRPG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.58, ALogP 1.31, HBA 6, HBD 3, PSA 129.83, QED 0.4
Compound (SMILES): COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: KBIVWRUFPYJZEC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.43, ALogP 2.87, HBA 6, HBD 0, PSA 85.53, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc3ccccc3c2)cs1
InChIKey: GWDNDNTTXIIXRS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1
InChIKey: IVCNKRXNAIYUKI-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.71, ALogP 5.6, HBA 3, HBD 1, PSA 51.47, QED 0.32
Compound (SMILES): CC/C(=C/c1sc2ccc(C)cc2[n+]1CCO)SC.COS(=O)(=O)[O-]
InChIKey: GLGPAGSAYQEXIF-BBJSDXRSSA-M
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.47, ALogP 3.6, HBA 3, HBD 1, PSA 24.11, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccnc3)c2c1
InChIKey: YWDXTTPFBYGPIP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): CC(C)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: DJYPPKXJBSHHDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.75, ALogP 3.29, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C1C(C2=NC(c3ccccn3)C3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)C23)=C(O)c2ccccc21
InChIKey: JXOOVDKZKLEWMP-UHFFFAOYSA-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 = 34650 nM (pChEMBL 4.460000038146973)
Descriptors: MW 504.33, ALogP 4.86, HBA 6, HBD 1, PSA 99.93, QED 0.51
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)c1
InChIKey: UCFKRZQSCSCSKJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.44, ALogP 4.26, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1
InChIKey: JSRBYKGVZBHYQU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.38, ALogP 2.88, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): COc1ccc(C2=C(CN(C)C)C(c3ccccc3)c3ccccc3O2)cc1.Cl
InChIKey: FRKZUJDIVDJLRT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.48, ALogP 5.19, HBA 3, HBD 0, PSA 21.7, QED 0.62
Compound (SMILES): Fc1ccc(Br)cc1C1C=C(c2ccc(Br)s2)Nc2ncnn21
InChIKey: AIGPQSVZUISQKQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.14, ALogP 5.06, HBA 5, HBD 1, PSA 42.74, QED 0.59
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(N3CCCC3)nc2c1
InChIKey: BSMAHAWQWXPQEX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.33, ALogP 3.32, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): O=Nc1c2[nH]c3ccccc3[n+]([O-])c-2c2ccccc12
InChIKey: FGPNGERSNAXZQI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 263.26, ALogP 3.46, HBA 3, HBD 1, PSA 72.16, QED 0.32
Compound (SMILES): CC(=O)c1cccc(Nc2ccc(-c3ccccc3F)nn2)c1
InChIKey: HMTVVJKNTYKEEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.33, ALogP 4.23, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(F)cccc4s3)sc2c1
InChIKey: NTBSUCRASDUTRD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.36, ALogP 4.93, HBA 5, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN(C)CC(=O)Nc1ccc(C)cc1
InChIKey: HOTPBJBESHLBHP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.56, ALogP 4.31, HBA 7, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): O=C1c2cccc3c(Nc4ccccc4Cl)c([N+](=O)[O-])cc(c23)C(=O)N1CCO
InChIKey: DMCHARZXDWZKSS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 411.8, ALogP 3.73, HBA 6, HBD 2, PSA 112.78, QED 0.38
Compound (SMILES): O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: BLYQANHXALTOAJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.93, ALogP 3.38, HBA 5, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1O
InChIKey: FONHTANVJZLRTJ-SOFGYWHQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.28, ALogP 1.77, HBA 5, HBD 4, PSA 106.86, QED 0.51
Compound (SMILES): CC(C)(O)[C@H]1O[C@@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)C2=CC1=O
InChIKey: ACNHBCIZLNNLRS-KWSNMMCTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.56, ALogP 3.96, HBA 4, HBD 3, PSA 82.55, QED 0.63
Compound (SMILES): Oc1ccccc1-c1cc(C(F)(F)F)[nH]n1
InChIKey: OTVRWKSAXMIQRR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.17, ALogP 2.8, HBA 2, HBD 2, PSA 48.91, QED 0.79
Compound (SMILES): Cl.O=C(c1ccc(Br)cc1)C(CN1CCOCC1)c1ccccc1
InChIKey: RKTJHWJHBYOHTQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64551 nM (pChEMBL 4.190000057220459)
Descriptors: MW 374.28, ALogP 3.75, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccncc3)cc(C(=O)NCc3ccco3)c12
InChIKey: LXASIAIBWLPPPH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.45, ALogP 4.31, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1Sc1nnnn1-c1ccccc1
InChIKey: PWYCXXIBNGYTHN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.56, ALogP 1.33, HBA 11, HBD 1, PSA 145.38, QED 0.34
Compound (SMILES): O=C(COc1cccc(NC(=O)c2ccco2)c1)c1ccc(F)cc1
InChIKey: BRHKJDRCBRFCSN-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.32, ALogP 3.93, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): Cc1ccccc1-c1nc(N2CCNCC2)c2ccccc2n1
InChIKey: APASNKQUQTZRPG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.4, ALogP 3.01, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: JHWHGQXMPXAJBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.41, ALogP 3.79, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: LEXZXNMSSMJPKV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.39, ALogP 4.22, HBA 5, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIKey: JBIWCJUYHHGXTC-VTUQJDIOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.44, ALogP -0.35, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): O=C(C[S+]([O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1
InChIKey: DWRLEMDHSFGCKK-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 373.31, ALogP 3.33, HBA 5, HBD 0, PSA 92.5, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)oc2NCc2ccccc2)cc1
InChIKey: RDCOWDPBDDSINA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.42, ALogP 3.74, HBA 5, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): Cc1cc(C)nc(SCc2nc3nc(C)cc(C)n3c2Br)n1
InChIKey: RULWVCSONAUNIF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.3, ALogP 3.81, HBA 6, HBD 0, PSA 55.97, QED 0.51
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: MSDMSQHOLOYMKR-QMRLHJCVSA-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 600.77, ALogP 6.69, HBA 8, HBD 1, PSA 88.66, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C)c1
InChIKey: NJUFKSOTQNVBHU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.38, ALogP 3.28, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1ccc(Cl)cc1
InChIKey: XFBQWIQQPKAJMO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.82, ALogP 3.25, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: NAVZSNBQDOGYKD-UHFFFAOYSA-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 282.37, ALogP 4.56, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): Cc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: WGMBQYIBNHRLRP-UHFFFAOYSA-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 332.43, ALogP 3.15, HBA 5, HBD 1, PSA 97.39, QED 0.85
Compound (SMILES): COc1ccc(CCn2c(C)cc(C(=O)CSc3nc(N)cc(O)n3)c2C)cc1
InChIKey: GGIHBWIFOBNXSB-UHFFFAOYSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.52, ALogP 3.41, HBA 8, HBD 2, PSA 103.26, QED 0.33
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: MRZTTZQUNUIFOE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.41, ALogP 4.38, HBA 8, HBD 1, PSA 74.09, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)c1
InChIKey: OJRXDGGVIIHVPO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.49, ALogP 3.22, HBA 5, HBD 0, PSA 68.31, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)n1
InChIKey: FMKKPJVHKGIQDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 340.41, ALogP 2.9, HBA 5, HBD 2, PSA 90.01, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2ccoc2C)cc1C
InChIKey: UTHNFHSSGMLTGI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.28, ALogP 3.46, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)Nc3ccc(-c4nc5cccnc5s4)cc3)cc2s1
InChIKey: MDIUHSXLUNWCLE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.56, ALogP 5.08, HBA 7, HBD 1, PSA 84.84, QED 0.42
Compound (SMILES): COc1ccc(NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: SFZWMWRNAXUVMW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.73, ALogP 3.69, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): O=S(=O)([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.[Na+]
InChIKey: PQYYIQJGKUGBAV-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 4.29, HBA 4, HBD 1, PSA 69.97, QED 0.69
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIKey: WPHMGDPCQXPZTN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.49, ALogP 4.51, HBA 5, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): CCN(C(=O)Cc1cccs1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: SSDASBFLOJLMTD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.53, ALogP 3.89, HBA 8, HBD 0, PSA 73.78, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1
InChIKey: PZVAKNPWAOKJAU-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 273.36, ALogP 3.96, HBA 4, HBD 0, PSA 35.26, QED 0.78
Compound (SMILES): CC(=O)c1cccc(-n2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIKey: VTVDMGLTCQIOLF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.42, ALogP 4.43, HBA 4, HBD 1, PSA 59.3, QED 0.68
Compound (SMILES): N#Cc1c(NC(=O)C(F)(F)F)sc2c3c(=O)c4ccccc4c(=O)c=3oc3ccccc3c12
InChIKey: YVHLTFVHTRFJQO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.4, ALogP 4.62, HBA 6, HBD 1, PSA 100.17, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: OEKPRBMHQAEAGG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.36, ALogP 1.96, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: BRBNNTPMPPOLCQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.84, ALogP 4.94, HBA 4, HBD 1, PSA 71.26, QED 0.68
Compound (SMILES): CCCCSCCCNC(=O)C[S+]([O-])Cc1nc(-c2cccc(C)c2)oc1C
InChIKey: HJVGNHAPNKZIQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.62, ALogP 4.25, HBA 5, HBD 1, PSA 78.19, QED 0.41
Compound (SMILES): CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)cc1
InChIKey: WEQAYVWKMWHEJO-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.74, ALogP 1.62, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccc(Br)o1
InChIKey: WEKYVNZJKJRZGI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.21, ALogP 3.74, HBA 3, HBD 1, PSA 47.17, QED 0.78
Compound (SMILES): CN(C(=O)c1ccc2c(c1)C(=O)N(CCC1=CCCCC1)C2=O)C1CCCCC1
InChIKey: QAHPFZIGARZZIF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.52, ALogP 4.58, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): CCOc1cccc2cc(-c3cn4cc(C)ccc4n3)c(=O)oc12
InChIKey: JIURUTVNHCLKEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 3.81, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: ZRMUHRWNDDQVEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 402.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: XYRQBFYADAIKQV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.03, ALogP 3.33, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C=O)c(C)n(Cc2ccc(C)cc2)c1C
InChIKey: PBJPIDNCFAPQBL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.37, ALogP 3.45, HBA 4, HBD 0, PSA 48.3, QED 0.63
Compound (SMILES): Nc1nc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)nc(-c2ccccc2)n1
InChIKey: VQXAGAGAHGOUBO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.54, ALogP 2.94, HBA 7, HBD 2, PSA 131.17, QED 0.61
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)N2CCOCC2)cc1
InChIKey: HBROJAKNKRJUDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.36, ALogP 2.57, HBA 3, HBD 0, PSA 34.47, QED 0.85
Compound (SMILES): CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: IHGJLLZSWRNUSF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.57, ALogP 5.7, HBA 7, HBD 2, PSA 76.14, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)o1
InChIKey: SRNJFFZNRXKBLI-PFCXFHTISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.57, ALogP 5.53, HBA 4, HBD 2, PSA 80.57, QED 0.44
Compound (SMILES): CC(=O)CCc1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1
InChIKey: KEPCVLLQGUTGOW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.31, ALogP 4.43, HBA 5, HBD 0, PSA 86.49, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1
InChIKey: AASRUAOBYASXDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 3.46, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): COC(=O)Cc1cc(=O)oc2c(C)c(O)ccc12
InChIKey: WMUYFTOUXUEMBV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2915 nM (pChEMBL 5.539999961853027)
Descriptors: MW 248.23, ALogP 1.52, HBA 5, HBD 1, PSA 76.74, QED 0.64
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(C4CC4)c3n2)cc1
InChIKey: FHFMSPHMWJIMDZ-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 2.63, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): COc1c(-c2coc3cc4c(cc3c2=O)CC(OC(C)=O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
InChIKey: QUQMZWZRFQKNFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.53, ALogP 5.3, HBA 7, HBD 0, PSA 84.2, QED 0.47
Compound (SMILES): Cc1ccccc1-c1nccc(Nc2ccc(F)cc2)n1
InChIKey: BULZVQCSDXMRMC-UHFFFAOYSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.32, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)C2C(=O)C=C(C)OC2=O)cc1O
InChIKey: MJFBBCSMLFBFJO-HWKANZROSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.28, ALogP 1.63, HBA 6, HBD 1, PSA 89.9, QED 0.52
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc3c4ccccc4nc(C(C)(C)C)n23)n1
InChIKey: ZLGVHPXCKGHQLB-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 412.54, ALogP 4.07, HBA 8, HBD 1, PSA 85.07, QED 0.51
Compound (SMILES): CCn1c(=N)c(C(=O)OC)cc2c(=O)n3ccccc3nc21
InChIKey: PCLFWMZRUWFRBG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 0.94, HBA 7, HBD 1, PSA 89.45, QED 0.56
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4
InChIKey: NVBGEYPWPGKWNJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.54, ALogP 3.9, HBA 8, HBD 2, PSA 108.97, QED 0.34
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)ccc1C#N
InChIKey: FTVQHABQGQPSRO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.36, ALogP 3.74, HBA 4, HBD 0, PSA 45.91, QED 0.79
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIKey: MALOHMIENOTYNC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.76, ALogP 3.57, HBA 8, HBD 3, PSA 132.14, QED 0.45
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIKey: QDXGUEAORKHSFK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.94, ALogP 3.44, HBA 7, HBD 0, PSA 113.72, QED 0.4
Compound (SMILES): COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(C)cc3nc2O)C2CCCC2)cc1
InChIKey: CLESYUIRTDJQBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 4.24, HBA 8, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): CC(C)c1ccc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc1
InChIKey: BXURUAFJPWTSCU-UHFFFAOYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.39, ALogP 3.05, HBA 8, HBD 1, PSA 118.39, QED 0.3
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4ccc5c(c4)OCO5)oc3nc2c1
InChIKey: ACOMGCASAKQJIO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.37, ALogP 3.65, HBA 6, HBD 1, PSA 82.82, QED 0.59
Compound (SMILES): N#Cc1cnc2c(N=Nc3ccccc3Cl)c(N)nn2c1-c1ccccc1
InChIKey: PUKXTUIWOODSOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.81, ALogP 4.92, HBA 7, HBD 1, PSA 104.72, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1
InChIKey: WBWNVYGBLGETIH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.39, ALogP 3.68, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2
InChIKey: IJMGEDNQQFHRSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.6, ALogP 2.74, HBA 7, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(C)(C)C)nc(NC(C)(C)C)n2)n1
InChIKey: GXCSDPOIUDJMIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.44, ALogP 3.09, HBA 7, HBD 2, PSA 80.55, QED 0.91
Compound (SMILES): CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
InChIKey: RLFSFSDUUBQYTB-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 20246 nM (pChEMBL 4.690000057220459)
Descriptors: MW 408.51, ALogP 4.15, HBA 8, HBD 1, PSA 85.59, QED 0.38