lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[S+]([O-])c1cccc(C(F)(F)F)c1)Nc1ccccc1Cl
InChIKey: JTNFHHXNNYOWKN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.77, ALogP 4.11, HBA 2, HBD 1, PSA 52.16, QED 0.83
Compound (SMILES): CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2cc(OCC)ccc2[nH]1
InChIKey: SJBOTKYNYQIHDA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.5, ALogP 3.95, HBA 8, HBD 2, PSA 114.02, QED 0.45
Compound (SMILES): CCOc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: WBGGXSFEZDUWQY-BQYQJAHWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.53, ALogP 3, HBA 8, HBD 1, PSA 101.68, QED 0.52
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4)n3C)cs2)cc1
InChIKey: BFUNAACPLXFELQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.54, ALogP 5.28, HBA 7, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): O=C(CC(Nc1ccccc1)C(=O)O)c1ccccc1
InChIKey: YYAFDCGSVCYUOR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.3, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCCCC(=O)NNC=C1C(=O)N(CC)C(=S)N(CC)C1=O
InChIKey: SAZVRECYJBMLHC-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 326.42, ALogP 0.68, HBA 5, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(Cn3c(SCc4cccc(F)c4)nc4ccncc43)c(C)o2)cc1OC
InChIKey: VHPMEBGRZGDGGE-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 490.56, ALogP 5.89, HBA 8, HBD 0, PSA 75.2, QED 0.25
Compound (SMILES): O=C(O)Cn1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCCC3)C2=O)c2ccccc21
InChIKey: XEZUEAOOCKGULG-WOJGMQOQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.51, ALogP 3.16, HBA 6, HBD 1, PSA 99.92, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: HCVKEOMJMKJSJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.52, ALogP 4.18, HBA 4, HBD 2, PSA 64.92, QED 0.78
Compound (SMILES): CC1=NCCc2c1[nH]c1ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: OELBZQOZNAUVLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 184.24, ALogP 2.53, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)NCCC(C)C)n2n1
InChIKey: JTJQYXUPXWBATE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.46, ALogP 1.97, HBA 7, HBD 3, PSA 113.31, QED 0.51
Compound (SMILES): COc1ccccc1N1C(=O)CC1(C#N)c1ccc(OCc2ccccc2)cc1
InChIKey: LVXDMAKCDDVKDZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.44, ALogP 4.43, HBA 4, HBD 0, PSA 62.56, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2O)n[nH]1
InChIKey: QZUSBOXKBMDUQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.27, ALogP 3.36, HBA 4, HBD 2, PSA 92.05, QED 0.57
Compound (SMILES): CCc1ccc(N2C(=O)Nc3ccccc3C2(O)C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: BTIZKDZMKAHNNN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.53, ALogP 3.19, HBA 5, HBD 2, PSA 89.01, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: DYSKJEHQMVZZTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.77, ALogP 2.82, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccccc2)c1=O
InChIKey: WDKVEQZQFVSYTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.24, ALogP 3.47, HBA 5, HBD 1, PSA 83.09, QED 0.67
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2nc3cc(N)c(C)cc3s2)cc1
InChIKey: GQNNRHHOBXJTIU-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.39, ALogP 3.23, HBA 6, HBD 2, PSA 94.31, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1
InChIKey: KBUWQTXWKZZXJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.57, ALogP 4.19, HBA 6, HBD 1, PSA 82.61, QED 0.56
Compound (SMILES): Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1F
InChIKey: UFSWKQCNHDGLQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.39, ALogP 3.22, HBA 6, HBD 0, PSA 69.78, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc(N3CCOCC3)cc2)cn1
InChIKey: MRKTVQZUQWLCPD-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 298.35, ALogP 1.87, HBA 5, HBD 1, PSA 67.35, QED 0.94
Compound (SMILES): O=C(NCc1ccco1)c1ccc(O)nn1
InChIKey: GSUYAQDZNGDSOZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 219.2, ALogP 0.71, HBA 5, HBD 2, PSA 88.25, QED 0.79
Compound (SMILES): CC1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1
InChIKey: AZTNKGFJYVATPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.31, ALogP 3.92, HBA 4, HBD 0, PSA 58.74, QED 0.63
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccccc2OCc2cccc([N+](=O)[O-])c2)N1
InChIKey: DECIZEFEOPAYHN-NTEUORMPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.31, ALogP 2.35, HBA 5, HBD 2, PSA 110.57, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3Br)CC2)c1
InChIKey: PGCULBLNVHIVRR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.32, ALogP 3.42, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1
InChIKey: QBPNSDCPKQNHCZ-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 455.52, ALogP 3.35, HBA 9, HBD 2, PSA 119.24, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ncoc1-c1ccc(F)cc1
InChIKey: KIRMGLGMDDHLCV-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 365.41, ALogP 4.72, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)N2CCOCC2)c1
InChIKey: ZLSARIVSSBFFOK-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 263.3, ALogP 1.29, HBA 4, HBD 2, PSA 74.65, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIKey: WCWDLTANUIIXDP-RVDMUPIBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.39, ALogP 3, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): CC(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: IPIZYVXTSPGICW-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 375.54, ALogP 3.78, HBA 6, HBD 0, PSA 58.38, QED 0.73
Compound (SMILES): OC(COc1ccc2ccccc2c1Cl)CN1CCOCC1
InChIKey: AAOASDWEYNETMY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.8, ALogP 2.57, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): CCCCN(CC)CCNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: XGFLDTDIKZKRTC-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.63, ALogP 2.33, HBA 7, HBD 1, PSA 95.5, QED 0.59
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12
InChIKey: WGQCVUUUJSQMIV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 581.75, ALogP 6.82, HBA 8, HBD 0, PSA 79.6, QED 0.15
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1
InChIKey: DSPTYRCHRWVWPV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.48, ALogP 5.21, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CC2Oc3ccccc3NC2=O)c1
InChIKey: ULOSNNHHGNVFFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.41, ALogP 3.21, HBA 5, HBD 2, PSA 85.89, QED 0.78
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)cc1
InChIKey: JQXROLXJEVWFRL-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 406.47, ALogP 3.94, HBA 6, HBD 1, PSA 83.89, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc3c2C)CC1
InChIKey: SNVMHGHYJVBJMR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.61, ALogP 3.32, HBA 6, HBD 0, PSA 100.37, QED 0.65
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3nnc(SCCN4CCOCC4)s3)CC2=O)c1
InChIKey: BJBIYWXMKRQXPH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.59, ALogP 2.26, HBA 8, HBD 1, PSA 87.66, QED 0.51
Compound (SMILES): C#CCOC(=O)CCCC(=O)Nc1ccccc1OC
InChIKey: CWCJRMZNUSUEJG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.3, ALogP 1.98, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): CC(C)CCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21
InChIKey: MRMCMHRDXQOQEK-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 408.45, ALogP 3.41, HBA 6, HBD 2, PSA 89.79, QED 0.65
Compound (SMILES): CCOc1ccc(CN(C)CC(O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: BVENFMNYIOTMEI-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 465.59, ALogP 4.7, HBA 6, HBD 1, PSA 60.39, QED 0.39
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCOCCO)cc(C)nc21
InChIKey: YXAYOHWXSOADHL-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.38, ALogP 1.62, HBA 7, HBD 2, PSA 84.57, QED 0.67
Compound (SMILES): C=CCNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: YXWJCHRJSVOPOY-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 272.26, ALogP 2.77, HBA 4, HBD 1, PSA 85.38, QED 0.51
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1
InChIKey: UCPNXUIMAMPYIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.53, ALogP 2.65, HBA 5, HBD 0, PSA 74.76, QED 0.51
Compound (SMILES): COc1cc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc(OC)c1OC
InChIKey: BRZIKGKPXAHIPM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.54, ALogP 3.98, HBA 8, HBD 0, PSA 96.67, QED 0.41
Compound (SMILES): CC1CCCC(C)N1C(=O)Cc1ccccc1
InChIKey: MLILZFACFPQHDN-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 231.34, ALogP 3.02, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSc1nnc(S)s1
InChIKey: IGJJUVLIDRTLRU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.42, ALogP 2.22, HBA 7, HBD 1, PSA 63.16, QED 0.53
Compound (SMILES): CCCc1cc(NCCCO)n2c(nc3ccccc32)c1C#N
InChIKey: YFHVDYNBDHVPKX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.39, ALogP 3.11, HBA 5, HBD 2, PSA 73.35, QED 0.69
Compound (SMILES): CN(C)C(=O)CN1CCN(C(=O)CCl)CC1.Cl
InChIKey: MJBBOCPKHBGVAW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 247.73, ALogP -0.54, HBA 3, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): COc1ccc(-c2csc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n2)cc1
InChIKey: COYZMNJFOMDCAR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) [Related pubchem assays: 1474, 1458 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.55, ALogP 3.13, HBA 6, HBD 1, PSA 71.69, QED 0.83
Compound (SMILES): CC(C)c1ccc(CNNC(=O)c2ccccc2)cc1
InChIKey: PILWWDJNSZVFQK-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 268.36, ALogP 3.24, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(NCc1ccco1)Nc1cccs1
InChIKey: PGHYAUFYCRDFJS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 222.27, ALogP 2.66, HBA 3, HBD 2, PSA 54.27, QED 0.84
Compound (SMILES): Cc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1
InChIKey: UPLUVROGBHSYKI-UHFFFAOYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIKey: RXBLQAYKROWDQL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.32, ALogP 4.53, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)NC1CC1
InChIKey: SWQQSZCMNZAGMS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.34, ALogP 1.81, HBA 7, HBD 1, PSA 132.68, QED 0.4
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(Cl)cc1)c1c(C)n[nH]c1O
InChIKey: LXJYWAVEMQWCNP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.76, ALogP 2.99, HBA 4, HBD 4, PSA 97.82, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCC(=O)c3ccccc32)cc1
InChIKey: CKKANPMDHKFVSC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.53, ALogP 3.73, HBA 4, HBD 0, PSA 74.76, QED 0.69
Compound (SMILES): Cc1ccc2nc(NNC(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIKey: QYNNQUSNNYFZQC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.39, ALogP 3.13, HBA 6, HBD 2, PSA 72.48, QED 0.72
Compound (SMILES): CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccncc1
InChIKey: VEGVBOYYMJOBQZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 3.4, HBA 5, HBD 1, PSA 75.55, QED 0.74
Compound (SMILES): Cc1cc(S)c2cccc(C)c2n1
InChIKey: FIEMUQAFRGRNQT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 189.28, ALogP 3.14, HBA 2, HBD 1, PSA 12.89, QED 0.63
Compound (SMILES): C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(C)c(C)c2c1=O
InChIKey: GDJZMGXJOYUQMB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.55, ALogP 3.62, HBA 9, HBD 0, PSA 69.26, QED 0.28
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2ccc(C)o2)C1=O
InChIKey: WWYFUGXRLQKAHQ-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 433.51, ALogP 4.02, HBA 5, HBD 0, PSA 75.88, QED 0.56
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIKey: ADMQIRCNQFXFEE-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 383.47, ALogP 3.74, HBA 7, HBD 1, PSA 77.24, QED 0.49
Compound (SMILES): O=CN1Cc2[nH]c3ccccc3c2N(c2ccc(Cl)cc2)C1=O
InChIKey: IFBCMEZZZVSJEL-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 325.76, ALogP 4.05, HBA 2, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1
InChIKey: LTJZNQNOHMITLH-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 357.41, ALogP 4.19, HBA 4, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CC(=O)NNc1cc(C)nc(N)n1
InChIKey: RTRKCYCAGFJEGF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 181.2, ALogP -0.17, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIKey: YSDYQZXISGUEFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 498.32, ALogP 6.16, HBA 7, HBD 1, PSA 95.71, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(-c2ccco2)o1
InChIKey: XNFUOTQUUSJPFH-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 269.26, ALogP 2.51, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): O=C(O)CSCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: QVKYMGFMOWPTGI-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 297.42, ALogP 2.48, HBA 3, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CCOC(=O)C(=Cc1cn(C)c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIKey: MEJIQRIJOASQOO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.48, ALogP 1.94, HBA 7, HBD 0, PSA 94.91, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccon1
InChIKey: LSKZDQMPCSMAOG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.09, ALogP 3.63, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)c1
InChIKey: BFBMFTJURFFEFB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.38, ALogP 3.21, HBA 4, HBD 1, PSA 76.38, QED 0.75
Compound (SMILES): c1ccc2sc(NC3=NCCN3)nc2c1
InChIKey: XZJXQDVYKGQZLY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.28, ALogP 1.67, HBA 5, HBD 2, PSA 49.31, QED 0.77
Compound (SMILES): COC(=O)CCn1c(C)cc(C(=O)COc2ccccc2C(N)=O)c1C
InChIKey: FYYVKBJGCYJVKE-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.39, ALogP 2.03, HBA 6, HBD 1, PSA 100.62, QED 0.57
Compound (SMILES): CCc1ccc2oc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2c1
InChIKey: IDHKRIPBZATFSO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.42, ALogP 3.2, HBA 4, HBD 2, PSA 102.4, QED 0.75
Compound (SMILES): COC(=O)c1cn(NC(=O)c2ccc(F)cc2)c(=O)c2ccccc12
InChIKey: CNUPARUPGMCLPM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.31, ALogP 2.31, HBA 5, HBD 1, PSA 77.4, QED 0.74
Compound (SMILES): CCCCN1C(=O)C2C(c3ccc(OC)cc3O)NC(CC(C)C)(C(=O)O)C2C1=O
InChIKey: APXRCPCJZBJNDW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.49, ALogP 2.32, HBA 6, HBD 3, PSA 116.17, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)ncn3C)cc1
InChIKey: ATTMNUYAJPMGEL-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71422 nM (pChEMBL 4.145999908447266)
Descriptors: MW 265.32, ALogP 3.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(NN1CCOCC1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl
InChIKey: BTVGNZHDAQDKMB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.87, ALogP 3.14, HBA 5, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIKey: OOKPTWZUUYIFFQ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.52, ALogP 4.55, HBA 6, HBD 2, PSA 97.75, QED 0.5
Compound (SMILES): CCc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1
InChIKey: AFOUVFGRVMRYEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.47, ALogP 3.21, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCCCOC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: IZFNCIAPPGUYMN-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.72, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: XXLMIQGREFEHPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.09, ALogP 2.81, HBA 2, HBD 1, PSA 56.23, QED 0.91
Compound (SMILES): O=C(NCc1nc(-c2ccccc2)no1)c1cccs1
InChIKey: PPJTWHARWSRTBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.33, ALogP 2.73, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SMVWOJJNEORHHV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.86, ALogP 4.84, HBA 4, HBD 2, PSA 100.92, QED 0.34
Compound (SMILES): CCOC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O
InChIKey: WBMLGGOQLFXYTH-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.45, ALogP 3, HBA 7, HBD 0, PSA 74.83, QED 0.59
Compound (SMILES): N#C/C(=C(/O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1
InChIKey: PMRCKYQHCFYIPW-TWGQIWQCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.55, ALogP 3.73, HBA 3, HBD 2, PSA 72.7, QED 0.48
Compound (SMILES): O=C(OC(C(=O)NC1CCCC1)c1cccnc1)C1=Cc2ccccc2OC1
InChIKey: OEDIXJAAHJWLBI-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 378.43, ALogP 3.2, HBA 5, HBD 1, PSA 77.52, QED 0.81
Compound (SMILES): CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: TZOZMLHDKQFXAC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.49, ALogP 4.5, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): COC(=O)Nc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1
InChIKey: CBEIJCVUDUFZLL-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 335.81, ALogP 4.49, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)Nc1nc2ccccc2[nH]1
InChIKey: ZTYQBGRPXUUDOE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.33, ALogP 3.23, HBA 2, HBD 3, PSA 73.57, QED 0.54
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1CC
InChIKey: VBDQFZUCGMPKHU-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 362.43, ALogP 4.74, HBA 4, HBD 1, PSA 56.4, QED 0.54