lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCC(O)COC)cc1[N+](=O)[O-]
InChIKey: DZNBNRYHENSPFK-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.48, ALogP 2.94, HBA 10, HBD 1, PSA 142.79, QED 0.3
Compound (SMILES): C=CCNC(=S)Nc1sc2c(c1C#N)CCCC2
InChIKey: DJZYHRCJRJQUCW-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 277.42, ALogP 2.97, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): Brc1ccc(CSc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJLNOTWJHWBZEE-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 321.2, ALogP 3.36, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCOc1cccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O
InChIKey: SQTJIBYSLXPHIU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.41, ALogP 4.13, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): Cc1cccc(NN=C(N)S)c1C
InChIKey: AKMOMQJDVWEYEZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 195.29, ALogP 1.87, HBA 2, HBD 3, PSA 50.41, QED 0.29
Compound (SMILES): CCOc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)ccc1OCC(=O)N1CCOCC1
InChIKey: LITGADUNBPSQBJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.52, ALogP 3.15, HBA 7, HBD 1, PSA 107.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)C1=COCCO1
InChIKey: BNFAJCDPPMQCGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.39, ALogP 3.5, HBA 6, HBD 2, PSA 80.68, QED 0.75
Compound (SMILES): CCCc1cc(O)n2nc(-c3ccccc3)cc2n1
InChIKey: NHIOQMSBLQWAKB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 253.31, ALogP 3.05, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): O=C1CN(CC(=O)N2CCCCC2)c2ccccc2O1
InChIKey: FFVDSPYBQDXQQB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.32, ALogP 1.42, HBA 4, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cnccn1
InChIKey: LSRXTKLUPJGFIE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.29, ALogP 2.34, HBA 5, HBD 1, PSA 67.77, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2sccc2Br)cs1
InChIKey: DLABTXPDYBHNCW-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 414.74, ALogP 5.93, HBA 4, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1N1CCOCC1
InChIKey: PSJUCYFUPUGXFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.62, ALogP 3.73, HBA 7, HBD 3, PSA 129.83, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: OYCXONLNNCKOQR-BQYQJAHWSA-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 343.34, ALogP 3.52, HBA 6, HBD 0, PSA 87.9, QED 0.33
Compound (SMILES): NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1
InChIKey: CWLNWIABJKAXPD-SDXDJHTJSA-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 497.58, ALogP 5.07, HBA 6, HBD 2, PSA 111.38, QED 0.36
Compound (SMILES): Cl.Cl.Cl.c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: AZFUVPBLKQGSRI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)nc2c1
InChIKey: RAZZVOHLOUOWNK-WQRHYEAKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.44, ALogP 5.25, HBA 5, HBD 1, PSA 100.54, QED 0.29
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: VQQBVGGMFGFZPI-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.4, ALogP 4.01, HBA 5, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: BKHLWOCEYFKOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.37, ALogP 2.57, HBA 6, HBD 0, PSA 79.11, QED 0.62
Compound (SMILES): Cc1cc(C)c2sc(N3CCN(C(=O)C4CC4)CC3)nc2c1
InChIKey: FGOLQAHISOBJKB-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.44, ALogP 2.97, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: HZCWSBQOFBJTKS-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 436.42, ALogP 4.26, HBA 6, HBD 3, PSA 106.34, QED 0.55
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: VJYYZLFQROQGFM-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 394.51, ALogP 4.57, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): COC(=O)C(C)N(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1c(C)cccc1C
InChIKey: KTLXGHRKQIFWRX-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 415.49, ALogP 4.74, HBA 4, HBD 0, PSA 63.68, QED 0.43
Compound (SMILES): CN1/C(=C/C=C(C#N)C#N)C=Cc2ccccc21
InChIKey: LMVFSINWESBPPO-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 233.27, ALogP 3.01, HBA 3, HBD 0, PSA 50.82, QED 0.7
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1
InChIKey: AYLOKHVPAXGQAA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.43, ALogP 3.99, HBA 5, HBD 2, PSA 77.67, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccc(Cl)c(Cl)c1
InChIKey: NQSPQKGRRNYYIK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.26, ALogP 4.1, HBA 4, HBD 3, PSA 94.81, QED 0.58
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2ccc3nc(O)c(O)nc3c2)c1
InChIKey: QIYNXRUBHVWCNH-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.38, ALogP 2.17, HBA 6, HBD 2, PSA 103.62, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1OC
InChIKey: LJPTUVAFNJGZRI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.44, ALogP 4.43, HBA 6, HBD 1, PSA 69.68, QED 0.58
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OCC
InChIKey: CEQCMKPUCSJEON-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.43, ALogP 2.79, HBA 9, HBD 0, PSA 97.59, QED 0.52
Compound (SMILES): O=C(O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: WJEHZKIVHXRVSR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.04, ALogP 2.8, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)CCc2c(C)nc3cc(-c4cccc(F)c4)nn3c2C)n1
InChIKey: LWILODJXIVFMKQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.49, ALogP 4.49, HBA 6, HBD 1, PSA 72.18, QED 0.53
Compound (SMILES): O=Nc1ccc(Nc2ccccc2)cc1
InChIKey: OIJHFHYPXWSVPF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 198.22, ALogP 3.83, HBA 3, HBD 1, PSA 41.46, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C(=O)OC3CCOC3=O)c3ccccc3n2)cc1OC
InChIKey: OKPMCWIIYRPBPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.4, ALogP 3.39, HBA 7, HBD 0, PSA 83.95, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1
InChIKey: VXMKMNHTUUYIDE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.32, ALogP 3.14, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: NLWKFQOXAGNVJF-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.44, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: FQPPKTFEKVXRGZ-LVZFUZTISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.29, ALogP 5.67, HBA 6, HBD 1, PSA 81.26, QED 0.49
Compound (SMILES): Fc1cccc(C2NN=C(c3ccccc3)S2)c1
InChIKey: NLPVJXFOKCOJJY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.32, ALogP 3.52, HBA 3, HBD 1, PSA 24.39, QED 0.89
Compound (SMILES): COc1ccc(C2=NOC(CN3C(=O)c4ccccc4S3(=O)=O)C2)cc1
InChIKey: UOFBTAKGZNRPGD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.4, ALogP 2.03, HBA 6, HBD 0, PSA 85.27, QED 0.82
Compound (SMILES): C=Cn1c(P(=S)(N2CCOCC2)N2CCOCC2)cc2c1CCCC2
InChIKey: NHNFJLFELKERTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.48, ALogP 2.07, HBA 4, HBD 0, PSA 29.87, QED 0.75
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21
InChIKey: CICNJQWJQRQCRV-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 431.47, ALogP 1.3, HBA 8, HBD 0, PSA 110.69, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)cc1
InChIKey: FJQAEABFWAHMPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 5.8, HBA 2, HBD 0, PSA 33.2, QED 0.44
Compound (SMILES): Br.Cc1ccccc1Cn1c(=N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: KPUVZERXQJWFMI-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5632 nM (pChEMBL 5.25)
Descriptors: MW 400.44, ALogP 4.07, HBA 6, HBD 1, PSA 93.92, QED 0.3
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIKey: LHIXGRIFYDBJDP-UITAMQMPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.33, ALogP 0.85, HBA 6, HBD 1, PSA 92.26, QED 0.29
Compound (SMILES): O=C(C[n+]1cc2ccccc2c2ccccc21)c1ccccc1.[Br-]
InChIKey: SBKQWNHZYCTMOV-UHFFFAOYSA-M
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 298.37, ALogP 4.16, HBA 1, HBD 0, PSA 20.95, QED 0.32
Compound (SMILES): CN(C)/C=C/C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: NPWVLJBJSWANRE-GFGVWQOPSA-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 270.16, ALogP 3.65, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC(C)C1=Nc2cccc3cccc(c23)N1.Cl
InChIKey: JSCGNXYLJHBRDT-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 210.28, ALogP 3.95, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): CCCCN1C2=C(C(=O)CCC2)C(c2ccc(Cl)c(Cl)c2)C2=C1c1ccccc1C2=O
InChIKey: YIQNPDCRFHSHIU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.38, ALogP 6.81, HBA 3, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)N(C)C2CCCCC2)n1
InChIKey: IKSXKCWSTYSRPJ-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 317.46, ALogP 3.45, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c(C)c1
InChIKey: FKIGZZQSFGOJBN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.55, ALogP 3.47, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): COc1ccc(CNc2cc(-c3cccc(NS(C)(=O)=O)c3)ncn2)c(OC)c1
InChIKey: KNQKRKNBODYLAF-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.49, ALogP 3.14, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3[nH]2)o1
InChIKey: PODOHRWTUCYSIX-CMDGGOBGSA-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 224.26, ALogP 3.63, HBA 2, HBD 1, PSA 41.82, QED 0.72
Compound (SMILES): CC(C)n1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: BZIWOGOCWWZXGQ-OUKQBFOZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.36, ALogP 4.79, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: WBHLXDZDOUCOGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.75, ALogP 2.93, HBA 6, HBD 1, PSA 97.85, QED 0.67
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C2(C(=O)Nc3ccccc32)C2CCCC=C12
InChIKey: OFZHUKWHABAHGS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.37, ALogP 2.39, HBA 5, HBD 2, PSA 126.49, QED 0.75
Compound (SMILES): CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O
InChIKey: PBZYAPZLINAHET-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.35, ALogP 3.4, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIKey: HCJNQDRURYNZRP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.44, ALogP 3.04, HBA 7, HBD 1, PSA 82.45, QED 0.39
Compound (SMILES): N#CC(C#N)=Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: FLLAQPNYKRQHPN-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 372.74, ALogP 5.13, HBA 4, HBD 0, PSA 65.4, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1OC
InChIKey: UJXQSKAFPILBCA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.89, ALogP 4.21, HBA 7, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(C(O)CN1CCC3(CC1)OCCO3)c(C)n2C
InChIKey: KRZAZGHRYXVEHZ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.45, ALogP 2.37, HBA 6, HBD 1, PSA 56.09, QED 0.91
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)c1C
InChIKey: VOLRZXVSMCYQJB-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 428.54, ALogP 3.61, HBA 5, HBD 0, PSA 50.48, QED 0.49
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccccc1C
InChIKey: PPSCWCCFVLLOKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CCN(CC)C(=O)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1
InChIKey: LMOATXHMHJIGGK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.4, ALogP 4.31, HBA 5, HBD 0, PSA 68.98, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)o1
InChIKey: GYKFWZDWSXIVOD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.29, ALogP 5.07, HBA 5, HBD 1, PSA 83.64, QED 0.56
Compound (SMILES): c1cc2c(cc1Nc1nc(-c3ccc4c(c3)OCO4)cs1)OCCO2
InChIKey: SJKGNGKFBYHUHE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.39, ALogP 4.05, HBA 7, HBD 1, PSA 61.84, QED 0.77
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: UWADGNMQMAAGHY-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 452.95, ALogP 3.49, HBA 7, HBD 1, PSA 105.4, QED 0.63
Compound (SMILES): O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Br
InChIKey: PLZVJNQAZLIJEI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.36, ALogP 2.92, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccccc1
InChIKey: LTQOBSXMGJZRCC-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 286.31, ALogP 3.3, HBA 6, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): C=C(Br)CN1CCN(CC(=C)Br)CC1
InChIKey: JHMSPOLNLUCQQG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.06, ALogP 2.42, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Cc1cc(N2CCCCC2)nc(SCc2ccc(C#N)cc2)n1
InChIKey: WHCIWFQWSPSZSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.45, ALogP 3.94, HBA 5, HBD 0, PSA 52.81, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1
InChIKey: GSRVXHZORCPCAJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.45, ALogP 4.17, HBA 7, HBD 1, PSA 102.1, QED 0.56
Compound (SMILES): O=C(CC1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1ccccn1
InChIKey: IVCZCDMLHJBZKC-DHZHZOJOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.44, ALogP 3.6, HBA 4, HBD 1, PSA 70.5, QED 0.66
Compound (SMILES): COc1ccc2c(c1O)Cc1ccccc1C2=O
InChIKey: QRVPTSZEZWROEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.26, ALogP 2.54, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MTXYNEYOKLRFQJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.57, ALogP 5.43, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c1
InChIKey: QVJLTTHCXQIWLI-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.44, ALogP 4.33, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccc(Cl)c2)o1
InChIKey: GUODPKRYIGVYGO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.81, ALogP 4.7, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): CCOC(=O)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChIKey: DDCMMHFKQIPWRB-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 29460 nM (pChEMBL 4.53000020980835)
Descriptors: MW 244.16, ALogP 0.26, HBA 8, HBD 0, PSA 130.4, QED 0.41
Compound (SMILES): CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FMZYZGNBSCKVMO-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 407.45, ALogP 4.13, HBA 6, HBD 2, PSA 127.64, QED 0.37
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1
InChIKey: PWOGOWBCRZQGLR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.4, ALogP 3.91, HBA 5, HBD 2, PSA 84.18, QED 0.37
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccsc2C(=O)OC)cc1
InChIKey: PISFGKBDZWQQFD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.37, ALogP 3.74, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Nc1nc2sc3c(c2cc1C(=O)N1CCOCC1)CCCC3
InChIKey: YKFHNXSNIOSLPQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.41, ALogP 2.23, HBA 5, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): CCOc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: BPFFBBWNLNSARX-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 238.67, ALogP 3.15, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c(C)c1
InChIKey: WXRYZLLUCPZJLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1
InChIKey: VWCUKXQTSOQORL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.54, ALogP 3.19, HBA 8, HBD 2, PSA 102.85, QED 0.64
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C/c3nc(O)c([N+](=O)[O-])c(O)n3)c2C)cc1
InChIKey: FVRLLPQGILPLRC-RUDMXATFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 382.38, ALogP 3.38, HBA 8, HBD 2, PSA 123.54, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4ncccn4)C3)C2)cc1
InChIKey: RLRCGLAQFWIXSW-HXUWFJFHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.44, ALogP 2.62, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccccc3)c3ccccc3n2)c1
InChIKey: UXJCRLZUXXHYKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.47, ALogP 4.41, HBA 5, HBD 2, PSA 83.98, QED 0.53
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Br)s2)C(=O)C1
InChIKey: HEANFNVQNLVDJH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 453.4, ALogP 5.37, HBA 5, HBD 1, PSA 71.44, QED 0.63
Compound (SMILES): Cc1nc(O)c(C(=O)/C=C/c2ccccc2F)c2c1CCCC2
InChIKey: YXZKKQAZJWYKNB-ZHACJKMWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 5185 nM (pChEMBL 5.289999961853027)
Descriptors: MW 311.36, ALogP 4.01, HBA 3, HBD 1, PSA 50.19, QED 0.69
Compound (SMILES): O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCCC1
InChIKey: FTXKXSJUAYLXKT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 317.41, ALogP 2.37, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): COc1ccc(C(=O)c2cnc3cc4c(cc3c2C)OCO4)cc1
InChIKey: FOVKGWMMJGEVIV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.33, ALogP 3.51, HBA 5, HBD 0, PSA 57.65, QED 0.69
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3ccc(O)nc3)n2)c(C)n1Cc1ccco1
InChIKey: RUTVGLJFUSBQLW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.46, ALogP 4.22, HBA 7, HBD 2, PSA 93.18, QED 0.53
Compound (SMILES): CNc1nc(-c2ccccc2Cl)nc2ccccc12
InChIKey: HJPJXRXTEZFKCI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.74, ALogP 3.99, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nnc(C)s2)c1C
InChIKey: LIHGHSFNDSOTKM-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.46, ALogP 2.89, HBA 7, HBD 0, PSA 57.01, QED 0.58