lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)c1
InChIKey: IHCHGRYZJVJEKL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.37, ALogP 4.04, HBA 4, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(F)cc2)n1
InChIKey: MEARYNKFCPCZQJ-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 410.5, ALogP 5.71, HBA 6, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): Cc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1
InChIKey: HLSBMOWPXCBDEU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 253.26, ALogP 3.5, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: XHNFURAQPBTAFS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 2.73, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): Cc1cccn2cc(-c3ccc(Cl)cc3)nc12
InChIKey: AMPHJRFSHYVSDJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 242.71, ALogP 3.96, HBA 2, HBD 0, PSA 17.3, QED 0.63
Compound (SMILES): c1ccc(N2CCN(c3ccccc3)C2c2cccs2)cc1
InChIKey: FBFBAPSLPYJLAV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.43, ALogP 4.77, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): COc1cc(NC(=O)CSCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl
InChIKey: VKYLZJJPXUBUFY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.3, ALogP 5.33, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): COc1ccc(C(c2c(O)n(C)c(SC)nc2=O)c2c(O)n(C)c(SC)nc2=O)cc1O
InChIKey: HQQYDMKVGPCJAJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 1.62, HBA 12, HBD 3, PSA 139.7, QED 0.35
Compound (SMILES): Oc1cccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)c1
InChIKey: XRCDDSUZCPRAKR-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.44, ALogP 4.53, HBA 5, HBD 1, PSA 63.31, QED 0.54
Compound (SMILES): CCN(CC1COc2ccccc2O1)C(S)=NC1CC2CCC1C2
InChIKey: NKETVSNWDVDZFI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.5, ALogP 3.62, HBA 3, HBD 1, PSA 34.06, QED 0.51
Compound (SMILES): CCCCCCN/C(CC)=C1\C(=O)NC(=O)N(CCCC)C1=O
InChIKey: SLJNBNAPCRMZGX-BUHFOSPRSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.44, ALogP 2.7, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIKey: UGPJEPPOBCBMFA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.49, ALogP 2.24, HBA 5, HBD 4, PSA 108.56, QED 0.44
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)s2)NC1=S
InChIKey: WUXDGPZEFQXYAM-YFHOEESVSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 266.39, ALogP 2.52, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: DOOUQJWJCXODNY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 437.4, ALogP 2.87, HBA 8, HBD 0, PSA 116.26, QED 0.3
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1CCc1ccccc1.Cl
InChIKey: RVAKDOUDSQFJND-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.43, ALogP 4.05, HBA 4, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\CCC(C3CCCC3)C2=O)c1
InChIKey: LOQJHLIKTDUEOZ-RVDMUPIBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 270.37, ALogP 4.25, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(Cl)s1
InChIKey: VNBWDIDBGGVVKI-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 358.87, ALogP 3.04, HBA 5, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Br
InChIKey: OLNNQWPGUSFGCB-RUDMXATFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 524.46, ALogP 3.3, HBA 5, HBD 2, PSA 87.74, QED 0.46
Compound (SMILES): c1ccc(-c2ncc3ccccn23)cc1
InChIKey: BLGGTXOVNVHSSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.24, ALogP 3, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIKey: ALLRDXPTMBEELL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.4, ALogP 3.41, HBA 4, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)cc1
InChIKey: YVYVJGXSDFOSEC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.41, ALogP 5.15, HBA 4, HBD 0, PSA 43.6, QED 0.45
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1.Cl
InChIKey: TUAZCKTXIDUUDE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): Clc1ccccc1CSc1ncn(-c2ccccc2)n1
InChIKey: ABZJAHBBPRXARJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.8, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): c1cc2c[nH]nc2cc1NC1CCCCCC1
InChIKey: FQVOTPQJHZEYQL-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 229.33, ALogP 3.7, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(NC(=O)CC(C)C)nc3C)cs2)c1
InChIKey: HPRDWUINIZYOTM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.56
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NCc1ccco1
InChIKey: AAKSTIFLLHMADM-XYOKQWHBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.29, ALogP 1.12, HBA 6, HBD 2, PSA 104.79, QED 0.63
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccco1
InChIKey: QKZMMLJQTWSMKP-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 247.28, ALogP 1.8, HBA 4, HBD 2, PSA 67.16, QED 0.79
Compound (SMILES): Nc1ccc(-c2nc3cc(N)ccc3o2)cc1
InChIKey: UMGYJGHIMRFYSP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.62
Compound (SMILES): CCCOC(S)=NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: NRVAYTMKZPIXFV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.48, ALogP 3.53, HBA 3, HBD 1, PSA 68.09, QED 0.5
Compound (SMILES): CCNCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIKey: VUXSDZKTSFBCCK-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  29710 nM (pChEMBL 4.5269999504089355)
Descriptors: MW 260.3, ALogP 2.16, HBA 5, HBD 2, PSA 80.09, QED 0.47
Compound (SMILES): Nc1ccc(Cc2nc3c(ccc4ccccc43)[nH]2)cc1
InChIKey: CJXMXBOQIQGGKU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.34, ALogP 3.89, HBA 2, HBD 2, PSA 54.7, QED 0.54
Compound (SMILES): O=C(CCCN1CCOCC1)c1ccc2c(c1)OCCO2
InChIKey: VWYJPKOXMISZGN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.35, ALogP 1.75, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCO3)csc1N
InChIKey: BFECTSJQJVUEPP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.28, ALogP 2.6, HBA 5, HBD 1, PSA 68.27, QED 0.84
Compound (SMILES): CC1=CCC2C(=O)N(c3nc4ccccc4n3C)C(=O)C2C1
InChIKey: UUGNJZNORKKHEF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 2.42, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): Cn1c(=O)c(C#N)c(-c2ccc(F)cc2)c2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cnc21
InChIKey: TZDKSHAIOZGSOW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  6953.5 nM (pChEMBL 5.1579999923706055)
Descriptors: MW 468.27, ALogP 4.85, HBA 6, HBD 1, PSA 95.98, QED 0.43
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NC)cc1
InChIKey: LHIASKHSZJTHHS-GIDSKACHSA-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 378.47, ALogP 3.94, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: YKXGDSAUKMLQNH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 355.49, ALogP 4.49, HBA 4, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](c1ccccc1)[C@]1(C)C[C@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIKey: HMZIIROBFORYQD-KFYPYELXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 551.11, ALogP 5.86, HBA 5, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1)c1ccccn1
InChIKey: CUGCFQCYIQPLOL-MDZDMXLPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.29, ALogP 2.17, HBA 4, HBD 2, PSA 75.07, QED 0.39
Compound (SMILES): Cc1ccc(C2=NNC(c3cccc(F)c3)S2)cc1
InChIKey: OMVYXQCHRMYOEY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 272.35, ALogP 3.83, HBA 3, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CC(/C=C1\SC(=S)N(NC(=O)c2ccc(O)cc2)C1=O)=C\c1ccccc1
InChIKey: FCMXIGIBNGBWOZ-YMGXUNRSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.49, ALogP 3.88, HBA 5, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2n1C
InChIKey: RDTQUASSWSNUPV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.55, ALogP 3.59, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C(=O)CC(c1ccccc1F)O2
InChIKey: ZEWWYULIPGVKHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.28, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): CCc1ccc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc1
InChIKey: DEWNEFQJFBDZBW-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 354.45, ALogP 3.23, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): N#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: BUCPLBMMROPARX-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 354.43, ALogP 3.5, HBA 5, HBD 0, PSA 62.56, QED 0.74
Compound (SMILES): Cc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1
InChIKey: USAMOGQFYDZGQP-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 264.33, ALogP 3.94, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: YJQDXDKGJBHLTI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): c1ccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc2c1
InChIKey: JJXVDMDKAYLNFO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.39, ALogP 4.38, HBA 7, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): FC(F)(F)c1cccc(OCCN2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: FONLYMVVYMUQOR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 3.9, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1
InChIKey: LKXZUOBBJRPTGM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.48, ALogP 5.14, HBA 7, HBD 0, PSA 83.08, QED 0.23
Compound (SMILES): CCOc1cc(/C=C2\N=C(SC(C)C(N)=O)N(c3ccc(OC(F)F)cc3)C2=O)ccc1O
InChIKey: AQMUIEAWZAIBLI-YBEGLDIGSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  91160 nM (pChEMBL 4.039999961853027)
Descriptors: MW 477.49, ALogP 3.74, HBA 7, HBD 2, PSA 114.45, QED 0.56
Compound (SMILES): CCCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: VTRJZFQRCCPLCU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.87, ALogP 4.49, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21
InChIKey: BVOXZPNKUCNECJ-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 475.51, ALogP 2.21, HBA 9, HBD 2, PSA 119.94, QED 0.3
Compound (SMILES): Cc1cccc(OCCCCc2c(C)n[nH]c2C)c1C
InChIKey: YAKVYPBANGBVEI-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 272.39, ALogP 4.05, HBA 2, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(O)nc2c1
InChIKey: YKCNIVFLKXYNJW-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 472.57, ALogP 4.25, HBA 9, HBD 1, PSA 89.19, QED 0.34
Compound (SMILES): CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1
InChIKey: LPUPVUOWWXPNAY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.47, ALogP 3.75, HBA 7, HBD 0, PSA 62.06, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1
InChIKey: JGQUYOVUWDUVLF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.47, ALogP 4.98, HBA 4, HBD 0, PSA 50.52, QED 0.47
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)cc2c1
InChIKey: YFCBXWBAKZYUAZ-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 476.58, ALogP 4.35, HBA 9, HBD 1, PSA 102.33, QED 0.42
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIKey: BCELJLQUDGWTPD-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 3.7, HBA 7, HBD 1, PSA 88.9, QED 0.59
Compound (SMILES): CCc1cc(-c2nnc(S)n2-c2cccc(C)c2)cs1
InChIKey: CVJJJMKMVUDJTK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.44, ALogP 4.16, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cc1ccc(C)n1-n1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: QBJMILOEJHLDCC-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 321.41, ALogP 3.85, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): COc1ccccc1N(O)C1CC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: ATRRHNVBCIXOJN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.32, ALogP 2.36, HBA 5, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1C
InChIKey: KRGBTFGKWMNEBQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.41, ALogP 3.42, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCc1ccco1
InChIKey: HLALXEAULZNWJJ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.86, ALogP 3.25, HBA 5, HBD 2, PSA 101.55, QED 0.6
Compound (SMILES): CCCCN(C)C(=O)CCCCn1c(=O)[nH]c2cc(OCC)c(OCC)cc2c1=O
InChIKey: YRSQJPGULPLBJK-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 419.52, ALogP 2.92, HBA 6, HBD 1, PSA 93.63, QED 0.53
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)C1
InChIKey: XMSMRYHEBKHZRW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 561.73, ALogP 3.55, HBA 6, HBD 1, PSA 113.09, QED 0.58
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
InChIKey: XLXRROIVENNXDG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.93, ALogP 3.67, HBA 5, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O
InChIKey: IWXSTGCZEMQTGC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.68, ALogP 2.58, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2
InChIKey: WVEBVYOXGIJPLM-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 320.8, ALogP 3.92, HBA 3, HBD 2, PSA 42.52, QED 0.82
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C1CCCC1)OCCO3
InChIKey: PRFDYCSFHJVDQQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 486.58, ALogP 4.06, HBA 9, HBD 1, PSA 98.42, QED 0.4
Compound (SMILES): Cl.Oc1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: OPRKTJNXKRWAMZ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4490 nM (pChEMBL 5.3480000495910645)
Descriptors: MW 286.33, ALogP 4.84, HBA 3, HBD 2, PSA 45.15, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIKey: YYTRBOOSEDQKQM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.44, ALogP 3.38, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2oc2ccc(Br)cc23)CC1
InChIKey: RIIARVSTWFQHPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.26, ALogP 3.92, HBA 6, HBD 0, PSA 68.46, QED 0.62
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1
InChIKey: UMRPWSIANLRIQU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.46, ALogP 4.31, HBA 7, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)cc1
InChIKey: WOCJLAHKZCYXRF-ACCUITESSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.35, ALogP 5.15, HBA 2, HBD 0, PSA 30.21, QED 0.49
Compound (SMILES): CC(=O)N(C)c1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1
InChIKey: QZKUTISYFKZPGN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.39, ALogP 1.58, HBA 6, HBD 1, PSA 103.72, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: QMLRNTPTRWMCOP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIKey: BTEDODWSZRAROT-DTQAZKPQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 441.53, ALogP 3.49, HBA 7, HBD 1, PSA 88.6, QED 0.4
Compound (SMILES): Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: JKFXMNRWGIUBNX-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 332.77, ALogP 3.68, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): CCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccn1
InChIKey: AEINRCKWDKCKJY-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 437.55, ALogP 4, HBA 9, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: LPIPINHRRHQQMY-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.24, ALogP 2.21, HBA 6, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c1C
InChIKey: KDFWWGZBFWTJCG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.48, ALogP 5.43, HBA 7, HBD 1, PSA 90.25, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(SCc3ccccc3)n(S(C)(=O)=O)n2)cc1
InChIKey: SJLWIDANHBOKPL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.48, ALogP 3.05, HBA 7, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1NCc1ccco1
InChIKey: QDOWIAMDIQTEBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.35, ALogP 3.93, HBA 5, HBD 1, PSA 64.36, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(OC)c3ccccc3n2)cc1
InChIKey: YTWHBYPYZLSPLQ-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 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1
InChIKey: ZNURNSSOMKOWIM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Luminescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID2599, AID434973, AID434986, AID489001]
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 255.25, ALogP 4.43, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): CSc1cccc(-n2cc(-c3ccc4c(c3)OCO4)nc2O)c1
InChIKey: WUIJWPSJFCCFLN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.38, ALogP 3.7, HBA 6, HBD 1, PSA 56.51, QED 0.74
Compound (SMILES): c1ccc(CSc2ncnc3ccccc23)cc1
InChIKey: QJZTVGMLKDNEMO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 77470 nM (pChEMBL 4.110000133514404)
Descriptors: MW 252.34, ALogP 3.92, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccnc1)oc1ccccc12
InChIKey: IUBZSFCXLOOQCL-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 318.33, ALogP 4.24, HBA 4, HBD 1, PSA 64.36, QED 0.61