lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)c2ccc(OC)cc2)CC1.Cl
InChIKey: OTXZPDCYBYDTTP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64541 nM (pChEMBL 4.190000057220459)
Descriptors: MW 320.39, ALogP 2.04, HBA 5, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): Cc1cc(C(=O)OCCO)c(C#N)c(N)n1
InChIKey: FEBHONZGXNBALR-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 221.22, ALogP -0.01, HBA 6, HBD 2, PSA 109.23, QED 0.69
Compound (SMILES): CN1CCS/C1=C\C=C1/SC(=S)N(CC(=O)O)C1=O
InChIKey: AMSAICQWZZDCEM-ZXCOBTLNSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.43, ALogP 1.34, HBA 6, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): COc1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1
InChIKey: TZUHUXLWRVMCED-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3720 nM (pChEMBL 5.428999900817871)
Descriptors: MW 342.38, ALogP 3.08, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N1CCN(Cc2ccccc2)CC1
InChIKey: CCWDECXWVMFELC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.46, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: MZDHPJAHNFASNQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.57, ALogP 2.93, HBA 5, HBD 2, PSA 87.2, QED 0.52
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: OTGUTLLKDJHALF-RMKNXTFCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.44, ALogP 3.75, HBA 6, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): COc1ccc(CCC(C)Nc2cccc(F)c2)cc1
InChIKey: WEMXVIQAAMOYIE-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.35, ALogP 4.27, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)Nc1ccc2c3c(cccc13)CC2
InChIKey: XZTXMJVEJICLMC-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 429.5, ALogP 3.92, HBA 6, HBD 2, PSA 84.22, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1
InChIKey: LLJPZJHEYLELEQ-MOHJPFBDSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 448.48, ALogP 5.57, HBA 5, HBD 0, PSA 72.11, QED 0.3
Compound (SMILES): Cc1cc(N2CCOCC2)nc2cc(O)ccc12
InChIKey: YNFMZVYWQBRNID-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.29, ALogP 2.09, HBA 4, HBD 1, PSA 45.59, QED 0.83
Compound (SMILES): CCN(Cc1ccccc1)C(c1cccc(C#N)c1)c1nnnn1C(C)(C)C
InChIKey: KZXCSFVNVIGEKX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.49, ALogP 3.91, HBA 6, HBD 0, PSA 70.63, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
InChIKey: BBNRINHDUCSGTO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.5, ALogP 3.95, HBA 6, HBD 1, PSA 75.42, QED 0.55
Compound (SMILES): COCCCn1nc2c3c(ccc2c1O)C(=O)c1ccccc1C3=O
InChIKey: AFBOHANBLFMODT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.35, ALogP 2.55, HBA 6, HBD 1, PSA 81.42, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
InChIKey: IIDUJWIVMGALOG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 306.27, ALogP 2, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): CC(C)N=C(S)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1
InChIKey: KOCFAFPUTOWAJB-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 358.25, ALogP 3.67, HBA 5, HBD 2, PSA 67.48, QED 0.38
Compound (SMILES): Nc1[nH]c(N=NC(=O)c2ccc(F)cc2)c2ccccc12
InChIKey: LRSAISUAOUMFMW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.28, ALogP 3.81, HBA 3, HBD 2, PSA 83.6, QED 0.7
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1Cl
InChIKey: XJJDUKWIDMHGTI-ICFOKQHNSA-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 489, ALogP 6.62, HBA 5, HBD 1, PSA 68.29, QED 0.32
Compound (SMILES): COc1ccc(OC)c(CNC(=O)C2CCCN(c3nc4ccccc4o3)C2)c1
InChIKey: KJOPOFVOPPIOLH-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 395.46, ALogP 3.38, HBA 6, HBD 1, PSA 76.83, QED 0.69
Compound (SMILES): CN(C)CCN(C)Cc1ccccc1Sc1cccc2ccccc12.Cl
InChIKey: NCMHBFKBKLDTKS-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 350.53, ALogP 4.98, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): CC(=O)Nc1nnc(-c2ccc(Cl)s2)o1
InChIKey: UNSQDIJMOQODPG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.68, ALogP 2.41, HBA 5, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1ccc(N=C(N)Nc2nc(C)cc(N3CCCCC3)n2)c(C)c1
InChIKey: FTUASJMDPFCADW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3.45, HBA 4, HBD 2, PSA 79.43, QED 0.66
Compound (SMILES): CCC(Sc1nnc(C)s1)C(=O)Nc1nccs1
InChIKey: XGLMPHRSPDAISL-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 300.43, ALogP 2.81, HBA 7, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): CCn1c(C)nc2cc(C(=O)n3cc(C(=O)c4cc(F)ccc4O)cn3)ccc21
InChIKey: PZJYOFLEHPCGFM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.39, ALogP 3.33, HBA 7, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc2cccnc12
InChIKey: SRYFPZLAXXKVRJ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.5, ALogP 3.18, HBA 4, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NN=C1CCCCC1
InChIKey: IKOJTYXVWQYEDY-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 346.27, ALogP 4.25, HBA 6, HBD 1, PSA 110.67, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc3ncnn23)cc1
InChIKey: ZWFHZJXVSUOPRW-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 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1
InChIKey: VAODZZBDMCCPGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 99.6 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 4, HBA 5, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): CCCCCCNC(=O)CC(c1ccccc1)c1cc(Br)ccc1O
InChIKey: UCICKXNYLDPHKR-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 404.35, ALogP 5.37, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)nc3ccccc23)c(OC)c1
InChIKey: ZIDQHHIURCUZOD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.42, ALogP 3.99, HBA 6, HBD 1, PSA 59.51, QED 0.75
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC
InChIKey: XVNUFUNJNVAHRR-HZHRSRAPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.54, ALogP 4.89, HBA 7, HBD 0, PSA 94.21, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C
InChIKey: IQNOYMCGOALXJV-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 337.44, ALogP 4.77, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): COC(=O)c1cccc(NC(S)=Nc2cc(Cl)ccc2OC)c1
InChIKey: BLLNIJUHFJNXEE-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.83, ALogP 4.16, HBA 4, HBD 2, PSA 59.92, QED 0.38
Compound (SMILES): CCNC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N
InChIKey: ZFLHUEQMLMDGMD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 293.42, ALogP 2.91, HBA 5, HBD 2, PSA 60.05, QED 0.86
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIKey: MUUPNHJYELPKQX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.29, ALogP 3.4, HBA 2, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc(C)c(C)c2)o1
InChIKey: GBCINTJBDABOFD-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.41, ALogP 4.51, HBA 5, HBD 1, PSA 77.77, QED 0.64
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-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 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): Br.COc1ccc(-c2csc(CCN3N=C(C)CC3=O)n2)cc1
InChIKey: WMFWSXJKVYBXPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.4, ALogP 2.97, HBA 5, HBD 0, PSA 54.79, QED 0.85
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)OC(C)C
InChIKey: WBRNEXSAERNQSQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 355.44, ALogP 3.21, HBA 6, HBD 2, PSA 97.39, QED 0.86
Compound (SMILES): CC1=C(NCCc2ccccc2)CCC1=O
InChIKey: IVBNBQKMZITYQC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 215.3, ALogP 2.46, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1
InChIKey: WVLWGGWALYHEGG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.39, ALogP 4.56, HBA 7, HBD 1, PSA 107.46, QED 0.37
Compound (SMILES): Cc1ccccc1Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIKey: UVEHOFRZQIMPHM-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 334.81, ALogP 4.4, HBA 3, HBD 0, PSA 45.79, QED 0.71
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCCc5ccccc54)sc3nc12
InChIKey: BKSXTLAKKAGZAN-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 373.48, ALogP 4.93, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)nc1
InChIKey: BRDRJVRTIZIWFA-QPJJXVBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 400.94, ALogP 3.08, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1
InChIKey: FTDFADXWYPPYTB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.49, ALogP 4.39, HBA 7, HBD 0, PSA 52.19, QED 0.34
Compound (SMILES): Nc1cccc2c1=NC1(CCCCC1)[N+]=2[O-]
InChIKey: ZONRWCNYSIYWPQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 217.27, ALogP 0.55, HBA 3, HBD 1, PSA 64.45, QED 0.39
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccc(Cl)cc1
InChIKey: UPKMMWQBGWXLHN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.79, ALogP 3.96, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIKey: MBSMDLKJGIFUQK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.61, ALogP 3.9, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCCO2
InChIKey: XCMFACYVJLVWJL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.35, ALogP 2.82, HBA 5, HBD 1, PSA 56.25, QED 0.7
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCO2)Cc1nc(O)c2ccccc2n1
InChIKey: LKXUWZZXBNQMRT-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 380.4, ALogP 2.52, HBA 7, HBD 2, PSA 96.81, QED 0.68
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C
InChIKey: KTUBBMAWJMTAIJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 367.47, ALogP 4.24, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): Cc1cc(NCc2ccc(F)cc2Cl)n2nnnc2n1
InChIKey: WEJUXUFYLJZGLE-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 292.71, ALogP 2.23, HBA 6, HBD 1, PSA 68, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: LASBZFCWCBPRBR-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 372.45, ALogP 3.72, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1.CS(=O)(=O)O
InChIKey: OYKXYDYQFGMEKY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.43, ALogP 4.17, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)C(C)C)c([S+](C)[O-])s1
InChIKey: JZJQELXYTPSLTE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.42, ALogP 1.45, HBA 6, HBD 0, PSA 83.5, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1
InChIKey: XINSMRKQRPCGCW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 437.5, ALogP 3.21, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: FPMHUELFCMTUJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.51, ALogP 3, HBA 6, HBD 0, PSA 59.71, QED 0.5
Compound (SMILES): CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIKey: WKVHBNOJINAGIT-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 330.45, ALogP 4.35, HBA 4, HBD 2, PSA 54.27, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21
InChIKey: PWMLTDZXAYBHCF-PFONDFGASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.88, HBA 4, HBD 0, PSA 52.98, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(C3CC3)cs2)cc1
InChIKey: JTILLJJRJYGQQA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 230.34, ALogP 4.07, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): O=C(NNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIKey: DJGNJJWNPCCCDA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 505.2, ALogP 4.95, HBA 4, HBD 2, PSA 76.66, QED 0.43
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
InChIKey: ROAQTVUIVUPRIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.45, ALogP 4.06, HBA 7, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)OCC(=O)c1ccccc1
InChIKey: DCRDJZODWRGRCU-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.32, ALogP 3.14, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: CRHQHLMRJUQWJD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.54, ALogP 3.96, HBA 6, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(C(C)C)cc4)no3)C2)cc1
InChIKey: FKEBCBMNYHEOPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.51, ALogP 5.28, HBA 5, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: IYBZPCHRLAHELB-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.42, ALogP 2.91, HBA 6, HBD 3, PSA 107.55, QED 0.54
Compound (SMILES): COc1cc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC
InChIKey: HWYLJLDCSWUBEV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 407.42, ALogP 2.53, HBA 8, HBD 1, PSA 105.67, QED 0.67
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIKey: SCXVLXCGVBVLJG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.56, ALogP 5.98, HBA 5, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c2ccccc2n1.O=C(O)C(=O)O
InChIKey: FROQLGRRJFAPET-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 300.41, ALogP 2.63, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GPAJRVJSKFCBGU-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 290.75, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Brc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1
InChIKey: YFXYTVMGSISNLG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.34, ALogP 4.51, HBA 6, HBD 1, PSA 55.21, QED 0.5
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: KXTXHBAZVYAHIJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.47, ALogP 2.42, HBA 6, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C1N(Cc2ccc(Cl)nc2)CCN1Cc1ccc(Cl)nc1
InChIKey: ILVKQWNIKHIELN-REZTVBANSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 485.72, ALogP 3.9, HBA 8, HBD 0, PSA 118.54, QED 0.25
Compound (SMILES): CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCC3)c2C#N)cc1
InChIKey: LKXRCCNLXMBJTG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.55, ALogP 4.3, HBA 6, HBD 1, PSA 106.8, QED 0.72
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1
InChIKey: ARRAGNPCJWWAAH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 461.57, ALogP 4.41, HBA 6, HBD 0, PSA 55.95, QED 0.4
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3sccc3n2C)cc1
InChIKey: SPJSKAAMTRHOJN-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): CC(C)C(=O)Nc1ccc(Sc2ccc(F)cc2)cc1
InChIKey: XNWPAGGFQVQFSC-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.38, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1
InChIKey: FTTRARDKZPWKFX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.37, ALogP 4.36, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CN(C)c1cccc2c1c(NS(=O)(=O)c1cn(C)cn1)nn2C
InChIKey: GTPHJTQYVLYQQX-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 89787 nM (pChEMBL 4.050000190734863)
Descriptors: MW 334.41, ALogP 1.17, HBA 7, HBD 1, PSA 85.05, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2ccccc2C(F)(F)F)c1
InChIKey: MNJUUGHJXVRDQV-VQHVLOKHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.31, ALogP 4.62, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): Cc1ccc(/C=C2\CCCC3=C2N=C(S)NC3c2ccc(C)cc2)cc1
InChIKey: IJILAXXAWSYFLJ-XMHGGMMESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.53, ALogP 5.76, HBA 2, HBD 2, PSA 24.39, QED 0.65
Compound (SMILES): CCCS(=O)(=O)NCc1cn2c(C)csc2n1
InChIKey: KKSHWAITTSRIHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.38, ALogP 1.53, HBA 5, HBD 1, PSA 63.47, QED 0.9
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: LZGGMIYLNQXAPB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 423.47, ALogP 4.61, HBA 7, HBD 0, PSA 70.15, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: OAHHCNDNHDRLMJ-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 448.51, ALogP 3.86, HBA 8, HBD 2, PSA 114.94, QED 0.41
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccccc1
InChIKey: MGANXFCEXFAGHB-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 361.42, ALogP 3.22, HBA 6, HBD 1, PSA 73.86, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(C)(=O)=O)c(Oc2ccc(C(C)(C)C)cc2)n1
InChIKey: IFLPBGITXYCPLK-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.45, ALogP 4.19, HBA 4, HBD 0, PSA 56.26, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NN=C(S)NCc2ccccc2)c1
InChIKey: UBBHVZBDQKCNPY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.45, ALogP 4.39, HBA 2, HBD 4, PSA 48.78, QED 0.27
Compound (SMILES): COc1ccc(C(=O)NN)cc1COc1ccc(Br)cc1
InChIKey: ZSQMNKRNAMEJIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.2, ALogP 2.64, HBA 4, HBD 2, PSA 73.58, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)no1
InChIKey: BBSURDSGIWATKD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.46, ALogP 3.61, HBA 7, HBD 1, PSA 90.02, QED 0.38
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(Cl)s3)nc12.Cl
InChIKey: HANCVHCZKRVSFK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.97, ALogP 4.92, HBA 5, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COc1ccccc1C#N
InChIKey: CIIOWOKNHZQLQP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 1.56, HBA 4, HBD 2, PSA 91.22, QED 0.88
Compound (SMILES): COc1cc(C(C#N)N2N=C(c3ccccc3)CC2c2ccccc2)ccc1O
InChIKey: LDPSJDUBOPDQBV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.45, ALogP 4.82, HBA 5, HBD 1, PSA 68.85, QED 0.69
Compound (SMILES): CC(=O)N1CC[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc21.[Br-]
InChIKey: MPWCRWMXBMTQCJ-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 290.32, ALogP 1.98, HBA 4, HBD 0, PSA 67.33, QED 0.48
Compound (SMILES): Oc1cc(O)c2sc(Nc3ccc(Cl)c(F)c3)nc2n1
InChIKey: HPWJLFZZVAHRFO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.73, ALogP 3.64, HBA 6, HBD 3, PSA 78.27, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NC2=NCN(Cc3ccccc3)CN2Cc2ccccc2)n1
InChIKey: ZKSJDJCDPAHDEZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 386.5, ALogP 3.79, HBA 6, HBD 1, PSA 56.65, QED 0.72
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccc(C)n2)c1
InChIKey: NFTWXSCLAVACGT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.5, ALogP 5.03, HBA 3, HBD 1, PSA 41.15, QED 0.54
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: LUJCSBDPIKBOMN-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 427.33, ALogP 5.04, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): Cc1cccc(CNC(=O)c2ccccc2N)c1
InChIKey: BRZWUEDKXGVXDV-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 240.31, ALogP 2.51, HBA 2, HBD 2, PSA 55.12, QED 0.81