lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1
InChIKey: NGQONNCZPOHEFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.32, ALogP 2.92, HBA 4, HBD 0, PSA 45.56, QED 0.83
Compound (SMILES): Cc1sc2ncnc(Nc3ccccc3)c2c1C
InChIKey: HHTWYVDUCLRROQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.35, ALogP 4.05, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c(S(=O)(=O)O)c1
InChIKey: DKIXYFHAZQQVHO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 565.59, ALogP 3.53, HBA 9, HBD 5, PSA 206.95, QED 0.15
Compound (SMILES): COc1ccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)O)cc1
InChIKey: UBBXFCINAAELSD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 529.98, ALogP 5.81, HBA 6, HBD 2, PSA 112.32, QED 0.31
Compound (SMILES): CCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC)cc3)CC2)cc1
InChIKey: IAAWTWUUOSUBEX-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 426.52, ALogP 2.29, HBA 6, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C=C2\NC(=S)NC2=O)cc1
InChIKey: YICHONBJSXGNDV-ICKRUQPGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.32, ALogP 1.6, HBA 3, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCCC3
InChIKey: ZSKJMWDJZZEFGO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.4, ALogP 4.25, HBA 4, HBD 0, PSA 48.67, QED 0.75
Compound (SMILES): COCC1C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]4(C)[C@H]3C2=C(CN4C(=O)OC(C)(C)C)[C@H](C)C1COC
InChIKey: DUKJYOYRVFEOOI-MZKYGMSNSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 627.72, ALogP 6.84, HBA 6, HBD 0, PSA 66.46, QED 0.24
Compound (SMILES): CCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: APMCAQLPSJAQQC-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 346.43, ALogP 3.32, HBA 6, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: BHFQMZWXLVSEDK-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 374.47, ALogP 1.55, HBA 5, HBD 1, PSA 82.61, QED 0.86
Compound (SMILES): COc1cc(OC)c(C(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIKey: SYTRACCMAHUDOW-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 345.35, ALogP 2.37, HBA 6, HBD 1, PSA 75.25, QED 0.87
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2C)c1C
InChIKey: NGHZYYOSKFCOBC-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 360.5, ALogP 5.13, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1cc(OCC(=O)N2CCOCC2)cc2oc(=O)c3ccccc3c12
InChIKey: ZFVOXRCCHUXZAM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.37, ALogP 2.49, HBA 5, HBD 0, PSA 68.98, QED 0.53
Compound (SMILES): O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIKey: BDNUYWRQHSSDBC-RMKNXTFCSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.24, ALogP 4.77, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)CSc2nsc(SCC(=O)Nc3nc(C)cs3)c2C#N)n1
InChIKey: LHPLNHDJOIBQPV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.66, ALogP 4.01, HBA 11, HBD 2, PSA 120.66, QED 0.46
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccco1
InChIKey: CYWCPVXKHNAXDK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.45, ALogP 3.64, HBA 7, HBD 1, PSA 104.01, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3nccnc3c2)cc1
InChIKey: YSVDSHLYEYRMLP-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccoc2C)cc1
InChIKey: UZTTYCZIXNNHEO-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.55, ALogP 4.31, HBA 8, HBD 1, PSA 82.18, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1
InChIKey: GEQNCGFQSPLMJV-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 334.21, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
InChIKey: NZFUNWKEYCYTHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.51, ALogP 3, HBA 7, HBD 1, PSA 102.49, QED 0.35
Compound (SMILES): CC(C)Oc1cc(O)c2c(c1)OCC=C2CCC(=O)O
InChIKey: OGNGAQZZEMFRBE-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 278.3, ALogP 2.82, HBA 4, HBD 2, PSA 75.99, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)o2)cc1
InChIKey: PDNWQTIPSVDUJE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.58, ALogP 3.84, HBA 6, HBD 0, PSA 80.06, QED 0.55
Compound (SMILES): C=CCNc1oc(-c2ccc(OCC)cc2)nc1C#N
InChIKey: DHGVJYGRQZJFCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 3.21, HBA 5, HBD 1, PSA 71.08, QED 0.82
Compound (SMILES): CN(CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)c1ccccc1
InChIKey: IDCOZSAKOWGIBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.57, ALogP 2.05, HBA 6, HBD 1, PSA 91.72, QED 0.52
Compound (SMILES): c1ccc(Cc2nn3c(COc4ccccc4)nnc3s2)cc1
InChIKey: IYZLXVDKRBIHNG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 18689.2 nM (pChEMBL 4.730000019073486)
Descriptors: MW 322.39, ALogP 3.36, HBA 6, HBD 0, PSA 52.31, QED 0.57
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)N(C)C)c1C
InChIKey: NOWNIZIDKRYKIL-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 366.46, ALogP 3.25, HBA 6, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21
InChIKey: KHWYKLGSCKHCET-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.35, ALogP 3.91, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: OBKCEMUIJHTJOO-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 315.39, ALogP 1.55, HBA 5, HBD 1, PSA 73.86, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCc1cccnc1)C(=O)CO2
InChIKey: BKDIQDZZWVOHDV-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.37, ALogP 1.82, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccccc3)n2C)n(C)c1=O
InChIKey: NSTBRYLMPPVUSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 286.29, ALogP 0.76, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2
InChIKey: KQDQRMNYVOFDJH-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.53, ALogP 2.8, HBA 8, HBD 1, PSA 82.45, QED 0.59
Compound (SMILES): COc1ccccc1OC1=NS(=O)(=O)c2ccccc21
InChIKey: AQLFQBUDWSEGJI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.31, ALogP 2.22, HBA 4, HBD 0, PSA 64.96, QED 0.85
Compound (SMILES): O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3Cl)nc1O2
InChIKey: FWARKQAKPIPKQZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 25534 nM (pChEMBL 4.590000152587891)
Descriptors: MW 491.94, ALogP 5.23, HBA 7, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): COc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1
InChIKey: PBIFTXWRTCIGBS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.42, ALogP 3.75, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1ccccn1
InChIKey: VEMVOWMEJUWEDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.82, ALogP 2.67, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ncccn2)c(O)c2ccccc21
InChIKey: ZUFMARVSGCUMJI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.29, ALogP 1.29, HBA 6, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)c(C)c2)c1C
InChIKey: VNUBHOVYLZWFIH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.39, ALogP 3.68, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): CC1=C(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)OCCO1
InChIKey: JJKLZXFFPDFTKI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 367.45, ALogP 3.26, HBA 5, HBD 1, PSA 65.38, QED 0.9
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1
InChIKey: CBVFDFXPWIUTDX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.59, ALogP 3.63, HBA 7, HBD 1, PSA 112.39, QED 0.51
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccc(Cl)c1
InChIKey: HFVBWVRIQBXEEI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.87, ALogP 5.17, HBA 5, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Oc1nc(Cc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c12
InChIKey: RSOODJIGEVJLMK-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 354.38, ALogP 4.93, HBA 4, HBD 1, PSA 46.01, QED 0.57
Compound (SMILES): Cn1ccnc1C(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: NBNYVFRYCHQSQM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.45, ALogP 3.8, HBA 4, HBD 2, PSA 58.28, QED 0.89
Compound (SMILES): O=C(NNC(S)=Nc1ccccc1C(F)(F)F)c1ccc(Br)o1
InChIKey: JAONDRLVXYANCJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.2, ALogP 3.91, HBA 3, HBD 3, PSA 66.63, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc(C(=O)/C=C/c2ccc[nH]2)cc1
InChIKey: WOKRUJAOPOSOIU-CMDGGOBGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.29, ALogP 2.87, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): O=C(NCC1CCCO1)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: SFTOYZBTLGDSPH-SFQUDFHCSA-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 340.38, ALogP 2.35, HBA 4, HBD 2, PSA 80.57, QED 0.79
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)oc2c1
InChIKey: LFHFGUIMPHNCDL-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.24, ALogP 3.2, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: OSZBSJXLNJYIRY-BOPFTXTBSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 442.52, ALogP 3.71, HBA 6, HBD 3, PSA 106.94, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: PVEQWSPNCJEJJK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6196 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.45, ALogP 3.71, HBA 6, HBD 1, PSA 108.93, QED 0.48
Compound (SMILES): O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: XYRULORJTVYMFE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.55, ALogP 3.25, HBA 6, HBD 1, PSA 101.37, QED 0.58
Compound (SMILES): O=C1CC(c2ccoc2)CC(Nc2ccccc2)=C1C(=O)Nc1ccccc1
InChIKey: PRQKQWUGYCKFHB-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 372.42, ALogP 4.73, HBA 4, HBD 2, PSA 71.34, QED 0.64
Compound (SMILES): COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC
InChIKey: OBTGQUBEVZUKDX-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.49, ALogP 4.15, HBA 8, HBD 1, PSA 98.44, QED 0.51
Compound (SMILES): c1ccc(CSCCc2ccncc2)cc1
InChIKey: PNKGCTZQQQGNKN-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](O)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LSFAWTODWZZGOF-DLBZAZTESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.21, ALogP 3.14, HBA 5, HBD 1, PSA 64.99, QED 0.89
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc1cccc(SC)c1
InChIKey: JMGROVOHXVXPSV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.91, ALogP 4.5, HBA 6, HBD 1, PSA 60.33, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)c1
InChIKey: FTJIXFYFNGABAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.94, ALogP 4.58, HBA 6, HBD 0, PSA 65.8, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIKey: YAELHOQEUVJCAR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.87, ALogP 3.5, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: OMTOMSQRXTWOTC-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 478.57, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.66
Compound (SMILES): CCN=C(S)N=C(N)Nc1nc(C)c2cc(C)ccc2n1
InChIKey: MVIQVAKBTNQPHQ-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 302.41, ALogP 2.28, HBA 3, HBD 3, PSA 88.55, QED 0.45
Compound (SMILES): O=C1N=C(c2ccccc2)C(c2ccccc2)N1
InChIKey: UXKWMBYYIUTXCY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.27, ALogP 2.94, HBA 1, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1cc(C(C)c2ccccc2)c(O)c(CN2CCOCC2)c1C
InChIKey: DHODRICJAWWBRG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.45, ALogP 3.99, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): c1ccc(Cn2c(CNc3nc4ccccc4n3CCN3CCCCC3)nc3ccccc32)cc1
InChIKey: MMOBBISAVIKZPP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.62, ALogP 5.53, HBA 6, HBD 1, PSA 50.91, QED 0.33
Compound (SMILES): CC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: PBTVTHDWIQBZEY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.32, ALogP 4.32, HBA 5, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): CN(C)c1cncc(C(=O)O)c1
InChIKey: BZUPYORMYVQEMK-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 166.18, ALogP 0.85, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): N=C(NNC(=O)c1ccc(Cl)cc1)c1cnccn1
InChIKey: TZCURNDLICSWOJ-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 275.7, ALogP 1.39, HBA 4, HBD 3, PSA 90.76, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nncs1
InChIKey: VDIPDXJULADNIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.53, ALogP 4.17, HBA 8, HBD 1, PSA 81.18, QED 0.47
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc3ncccn23)s1
InChIKey: KPMSPLRGKJBXET-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.39, ALogP 1.27, HBA 9, HBD 1, PSA 97.96, QED 0.71
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(OC)cc4OC)ccc1c23
InChIKey: AVOMNAQODOXAKO-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 412.47, ALogP 3.64, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): O=C(CSc1nnc(O)n1C1CC1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: APYSVDOWPPVAAO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 416.89, ALogP 4.5, HBA 7, HBD 2, PSA 89.27, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3cc([N+](=O)[O-])ccc3C)c(-c3ccccc3)[nH]2)cc(OC)c1OC
InChIKey: DBCQTAFBBSPMSK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.48, ALogP 5.65, HBA 6, HBD 1, PSA 99.51, QED 0.29
Compound (SMILES): C=CCC(NCc1ccco1)c1ccc(OC)cc1
InChIKey: KLECXMIWSBQFFU-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.33, ALogP 3.7, HBA 3, HBD 1, PSA 34.4, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1
InChIKey: VTMHKOZJTOLXKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.91, ALogP 3.85, HBA 9, HBD 1, PSA 130.31, QED 0.43
Compound (SMILES): O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)CC1
InChIKey: JTFYVKOHGQBNHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 482.59, ALogP 3.65, HBA 9, HBD 1, PSA 106.56, QED 0.33
Compound (SMILES): CCc1ccc(OCCCCCn2ccnc2)cc1
InChIKey: HMISJGAQUBRNMF-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 258.36, ALogP 3.69, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccco1
InChIKey: FCIRGOFYUPUFTE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.29, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1
InChIKey: ZBWKXWITSNGIQI-XCWLROMOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.54, ALogP 3.03, HBA 6, HBD 2, PSA 123.32, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: OBSRTNGNQBVGJW-OUKQBFOZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.95, ALogP 4.24, HBA 4, HBD 2, PSA 87.63, QED 0.69
Compound (SMILES): O=C1/C(=C\c2cccs2)Sc2ccc3ccccc3c21
InChIKey: NYRSOTAWRKGABU-XNTDXEJSSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 294.4, ALogP 5.23, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C3CCCCC3)s2)o1
InChIKey: ZRLDWPXGDJZQRS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 291.38, ALogP 3.74, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)cc1
InChIKey: FGSOGDMHRSDVNW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.46, ALogP 4.91, HBA 5, HBD 1, PSA 85.61, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3cccnc3)C2)cc1Cl
InChIKey: FOJPDRZHZMAXSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.9, ALogP 2.78, HBA 5, HBD 1, PSA 88.6, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: LSLBZAFVKUEBJS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.26, ALogP 5.64, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cnn2cccnc12
InChIKey: ITQMZHAYNOWPSU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 254.25, ALogP 1.69, HBA 5, HBD 2, PSA 79.52, QED 0.73
Compound (SMILES): Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(O)nc2c1C
InChIKey: GSSOZZGMMSSAFC-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 464.6, ALogP 3.99, HBA 9, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl
InChIKey: JDTZIGISGMVZKK-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 437.75, ALogP 4.78, HBA 4, HBD 2, PSA 84.27, QED 0.21
Compound (SMILES): c1ccc2c(CCNc3[nH]cnc4ncnc3-4)cccc2c1
InChIKey: PGQQBXWUYQQHQV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.34, ALogP 3.11, HBA 4, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): CNc1nnc(-c2cc3ccccc3oc2=O)s1
InChIKey: DZTWMCBALPGOQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.29, ALogP 2.35, HBA 6, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: XFUUWSGZPKGQTB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.34, ALogP 2.71, HBA 5, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(-c4cc(OC)c(OC)c(OC)c4)n3)cc2)cc1
InChIKey: XANXVUBMCHUEIU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.5, ALogP 4.62, HBA 8, HBD 1, PSA 104.94, QED 0.37
Compound (SMILES): O=C(CCc1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: GKZDXDGJSGTZIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 4.42, HBA 6, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): Cc1ccsc1/C=C1/C(=O)NN(c2ccccc2)C1=O
InChIKey: BXTPTKSTDRONEX-XFXZXTDPSA-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 284.34, ALogP 2.52, HBA 3, HBD 1, PSA 49.41, QED 0.68