lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC(C)O1
InChIKey: MASGTMDSYIXUQB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.41, ALogP 2.16, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: XZASIKUWFINJQC-FPYGCLRLSA-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 436.36, ALogP 4.36, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): Cc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccco3)n2)cc1.Cl
InChIKey: RSCGHUUJNVYGBX-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 411.53, ALogP 4.08, HBA 6, HBD 0, PSA 58.81, QED 0.59
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIKey: KOPBVWIWRPPULJ-IWIPYMOSSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 442.52, ALogP 3.99, HBA 5, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIKey: UFBIFLLBASDUOK-CSKARUKUSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 365.35, ALogP 3.55, HBA 6, HBD 1, PSA 107.49, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(N=Nc2nc[nH]n2)cc1
InChIKey: KTKFBJWQVDOLMK-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 244.3, ALogP 3.07, HBA 5, HBD 1, PSA 69.53, QED 0.82
Compound (SMILES): O=C(Oc1ccc2ccc(O)cc2c1)c1ccccc1Cl
InChIKey: YWBUUQYSMOATJV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.73, ALogP 4.42, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): Cc1cc(Cl)n2c(nc3ccccc32)c1C#N
InChIKey: AKFXQYMORAUSBD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.68, ALogP 3.32, HBA 3, HBD 0, PSA 41.09, QED 0.57
Compound (SMILES): Cc1nc2ccccn2c1C(=O)/C=C/c1ccc(F)cc1
InChIKey: GNTBQNBMTWWOJI-JXMROGBWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.3, ALogP 3.68, HBA 3, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): COC(=O)c1c[nH]nc1N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: DDCFFLWLRNIQJS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.21, ALogP 3.53, HBA 4, HBD 3, PSA 79.37, QED 0.34
Compound (SMILES): O=C(Sc1nnc(-c2ccccc2)o1)N1c2ccccc2Sc2ccccc21
InChIKey: HKFPTRKINQBLJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.49, ALogP 6.25, HBA 6, HBD 0, PSA 59.23, QED 0.37
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: LRPQQHSOGRJWMW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.36, ALogP 3.56, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIKey: FYZKTBZTLDBJBM-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.74, ALogP 2.99, HBA 5, HBD 2, PSA 97.41, QED 0.48
Compound (SMILES): CC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: RDZVDYHMGQHKIG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.53, ALogP 5.42, HBA 7, HBD 1, PSA 73.07, QED 0.49
Compound (SMILES): Clc1ccc(OCCCc2nc(-c3cccnc3)no2)c(Cl)c1
InChIKey: PASDQYKMAPXPBD-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 350.21, ALogP 4.45, HBA 5, HBD 0, PSA 61.04, QED 0.61
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: GPGWGTNBTXZUPV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.8, ALogP 3.7, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)s1
InChIKey: OGJPBZDWAHFEKI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.57, ALogP 3.25, HBA 11, HBD 1, PSA 124.78, QED 0.3
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIKey: SFKHIJWJOABWLL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.41, ALogP 3.98, HBA 8, HBD 0, PSA 98.51, QED 0.35
Compound (SMILES): Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)o1
InChIKey: JGUPYXWCTXLBAR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Interaction with Luciferase Reporter. In this assay, we utilize purified firefly luciferase in lieu of a cellular reporter to identify compounds interacting directly with luciferase in the primary screen. (Class of assay: confirmatory) [Related pubchem assays: 1474, 1458 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.45, ALogP 2.96, HBA 6, HBD 0, PSA 76.13, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: PFVGYWYNTOJVBP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.46, ALogP 2.61, HBA 6, HBD 3, PSA 105.49, QED 0.45
Compound (SMILES): c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: CAHGAIITDRJNTB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.36, ALogP 4.29, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): COc1ccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc2c1
InChIKey: CKMYOVXRWBUCBE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.43, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.71
Compound (SMILES): Cc1ccccc1-c1coc2cc(O)ccc2c1=O
InChIKey: MUPIRJGMCPUAQL-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 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
InChIKey: XOEPHPISEVENKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.25, ALogP 3.34, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)Nc3cccc(Cl)c3)ccc21
InChIKey: YEBJORXVFXPHMI-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 326.83, ALogP 5.18, HBA 2, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): CC(O)CNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3
InChIKey: KKCWXBSCIHRVEC-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 373.48, ALogP 3.16, HBA 7, HBD 2, PSA 80.29, QED 0.67
Compound (SMILES): Cc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: NEBWPDMSEQCVBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.54, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nc3ccc(Br)cc3s2)sc2c(O)cc(O)nc12
InChIKey: HOCWESIGOJJCOY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 493.39, ALogP 4.68, HBA 9, HBD 3, PSA 119.13, QED 0.35
Compound (SMILES): COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O
InChIKey: QFWWHKPAAVZBEL-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 387.44, ALogP 3.83, HBA 6, HBD 2, PSA 76.38, QED 0.54
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NN)ncnc4c23)CS1
InChIKey: WXEPKFGEKUTNBZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.55, ALogP 2.93, HBA 9, HBD 2, PSA 89.19, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)cc1
InChIKey: PEOVDQIFWZWPCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.34, ALogP 4.08, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): S=C(c1ccc(Cl)cc1)N1CCOCC1
InChIKey: QQAQCKDPIMFFLI-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 241.74, ALogP 2.35, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Oc1cc(N=Nc2ccc(Cl)cc2)nc(O)n1
InChIKey: VTVWKVYGAZNCRN-UHFFFAOYSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 250.65, ALogP 2.96, HBA 6, HBD 2, PSA 90.96, QED 0.8
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OC)c(O)c2ccccc21
InChIKey: GFTZYUVPBWKXMB-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 380.4, ALogP 3.16, HBA 6, HBD 2, PSA 97.63, QED 0.66
Compound (SMILES): COC(=O)C(NNc1ccccc1)(NC(=O)c1ccccc1F)C(F)(F)F
InChIKey: SSHFNERZRVBJNX-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 385.32, ALogP 2.6, HBA 5, HBD 3, PSA 79.46, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccccc1
InChIKey: PNDBNEFDDWKYDD-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.53, ALogP 4.04, HBA 6, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NCC3CCCO3)o2)cc1
InChIKey: XWRDDAQTTPSIMU-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 394.43, ALogP 3.33, HBA 6, HBD 1, PSA 101.56, QED 0.44
Compound (SMILES): CN(CCc1ccccn1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: LSMARVXLIZYPIP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 343.81, ALogP 2.54, HBA 4, HBD 0, PSA 53.51, QED 0.78
Compound (SMILES): Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1
InChIKey: HAPVMTUGLDBQDX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 2.15, HBA 5, HBD 0, PSA 50.5, QED 0.64
Compound (SMILES): CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1
InChIKey: AGTWSHZONMYYPJ-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 328.44, ALogP 4.23, HBA 4, HBD 1, PSA 66.03, QED 0.89
Compound (SMILES): CCOC(=O)Cc1c(Sc2ccccc2)c2ccccc2n1C
InChIKey: HJUQEHMVHMIPBW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.43, ALogP 4.44, HBA 4, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): CC(=O)NCCOc1ccc(C(=O)O)cc1
InChIKey: RARYSZHXJOYKDU-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 223.23, ALogP 0.9, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-]
InChIKey: TXBQYUBGQCWFSY-FLIBITNWSA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.45, ALogP 3.64, HBA 9, HBD 0, PSA 108.1, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1
InChIKey: XYZXEEIUKQGUHB-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 2082 nM (pChEMBL 5.679999828338623)
Descriptors: MW 489.62, ALogP 3.24, HBA 6, HBD 1, PSA 107.35, QED 0.45
Compound (SMILES): Cc1ncsc1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: XAFUDWOTERGSKN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.39, ALogP 3.04, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: DABFRTXQVAEIHW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.34, ALogP 3.97, HBA 5, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): Cc1ccc(-[n+]2c(-c3cccs3)cn3c2CCc2ccccc2-3)cc1C.[Br-]
InChIKey: UHKIRCCTXJYLSP-UHFFFAOYSA-M
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85388 nM (pChEMBL 4.068999767303467)
Descriptors: MW 357.5, ALogP 5.2, HBA 2, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: QZLXLJOCFGSAEV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.38, ALogP 3.65, HBA 5, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1c(N/C=C2/C(=O)N(Cc3ccco3)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: SPUYWBRASNCZCJ-PXLXIMEGSA-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 454.49, ALogP 3.71, HBA 7, HBD 1, PSA 89.48, QED 0.37
Compound (SMILES): CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: GFODDHNUTNUCDX-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 406.96, ALogP 6.1, HBA 6, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): COc1ccc(N2/C(=C/C(C)=O)NC(=O)c3c(C)cc(C)nc32)cc1
InChIKey: FVXZQZYCRIPCMH-MHWRWJLKSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  8475 nM (pChEMBL 5.072000026702881)
Descriptors: MW 337.38, ALogP 3.02, HBA 5, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2coc3cc(OC)ccc23)cc(C(=O)OC)c1
InChIKey: DFOLYEZUIUMRRC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 397.38, ALogP 3.2, HBA 7, HBD 1, PSA 104.07, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-]
InChIKey: WCIGAQFHVTWTCR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.48, ALogP 4.28, HBA 5, HBD 3, PSA 113.37, QED 0.31
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2cc(O)ccc2N)C1
InChIKey: WDRPKXRCIPXKPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.43, ALogP 3.14, HBA 6, HBD 2, PSA 98.85, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c[nH]nc3c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: IGYFOGAWVHNAOI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.49, ALogP 3.3, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1
InChIKey: MVKRXYDDMAUKSQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.52, ALogP 3.08, HBA 6, HBD 0, PSA 76.57, QED 0.73
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XHMOYVSRRNPJOA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.42, ALogP 3.94, HBA 5, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): COc1ccc(/C=C/c2cc(-c3ccc(C)cc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIKey: WMGZVGMUNKHUAP-ICSBZGNSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.39, ALogP 4.26, HBA 2, HBD 0, PSA 26.25, QED 0.67
Compound (SMILES): COc1ccccc1C1=NOC(COc2ccc(Cl)c3cccnc23)C1
InChIKey: ODPBTEDVAPTAEU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.82, ALogP 4.47, HBA 5, HBD 0, PSA 52.94, QED 0.67
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1cccc(N(C)C)c1
InChIKey: BLCDALNXTYPIDY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.38, ALogP 3.32, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): N#Cc1c(N)nc(SCc2ccncc2)c(C#N)c1-c1cccs1
InChIKey: GZVBMZVUQHYVFH-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 349.44, ALogP 3.82, HBA 7, HBD 1, PSA 99.38, QED 0.72
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1
InChIKey: PZGOPBIQVXKEIF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.37, ALogP 1.44, HBA 6, HBD 1, PSA 113.52, QED 0.84
Compound (SMILES): Nc1ccc(O)cc1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIKey: MCMZQIDCVDGLOM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.42, ALogP 4.06, HBA 5, HBD 2, PSA 89.62, QED 0.37
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1ccccc1Br
InChIKey: ABNZTFQQTSWZMD-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 349.25, ALogP 3.25, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: VMCVGDDPKWQJOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 495.26, ALogP 5.49, HBA 3, HBD 3, PSA 62.72, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1OC
InChIKey: PIWJESYZCVBGFC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.44, ALogP 4.2, HBA 5, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccccc2s1
InChIKey: NFJAXZDABROSEY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.51, ALogP 3.01, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): Cc1c(NC(=O)OCCNC(=O)Nc2ccccc2)sc(=S)n1C
InChIKey: SAXSATFDVAEIBP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.47, ALogP 3.49, HBA 6, HBD 3, PSA 84.39, QED 0.56
Compound (SMILES): COc1ccc(NC2=Nc3cccc4cccc2c34)cc1OC
InChIKey: IMICCSLWVXIYPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 4.36, HBA 4, HBD 1, PSA 42.85, QED 0.78
Compound (SMILES): N#Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: JXOGCQNWFZROAY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 386.39, ALogP 1.71, HBA 7, HBD 3, PSA 145.32, QED 0.58
Compound (SMILES): Cc1ccc(-n2cnc3scc(-c4cccs4)c3c2=O)cc1
InChIKey: YKZXNESZOSSVFG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.43, ALogP 4.48, HBA 5, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccccc3N)C2=O)cc1C
InChIKey: AEFQXGBIZFHMIK-GXDHUFHOSA-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 350.38, ALogP 2.46, HBA 5, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: ZRAKXNCACAKRRD-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 446.29, ALogP 5.12, HBA 5, HBD 0, PSA 79.83, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cn1nc(C)cc1C
InChIKey: CIJMHVHUUVMMAS-DEDYPNTBSA-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 372.47, ALogP 4.77, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIKey: CGHQUUJPXUWEJW-ZSOIEALJSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 434.52, ALogP 3.38, HBA 7, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): C=CCc1cccc(/C=C/c2cc(O)c3ccccc3n2)c1O
InChIKey: LGICBOUKJBTSKN-VAWYXSNFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.36, ALogP 4.54, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): O=C(O)CNC(=O)CC1SC(NNC2=NC(=O)CS2)=NC1=O
InChIKey: MMDMOGHNZUGBGV-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5267 nM (pChEMBL 5.28000020980835)
Descriptors: MW 345.36, ALogP -1.7, HBA 8, HBD 4, PSA 149.32, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CN2C(=O)CNC2=O)C(=O)CCC1
InChIKey: RIJBYIUZOBLFKY-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 355.39, ALogP 1.38, HBA 5, HBD 2, PSA 91.64, QED 0.81
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: CYZINGGSCSCEJL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12100 nM (pChEMBL 4.916999816894531)
Descriptors: MW 448.57, ALogP 2.49, HBA 5, HBD 0, PSA 91.83, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2s1
InChIKey: MCVXWJVUIFUNIG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.94, ALogP 5.76, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: TWKOQOLSYHDOQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 2.33, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCO
InChIKey: XIDZPFUUHWAPJO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 418.5, ALogP 1.67, HBA 8, HBD 3, PSA 127.31, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)NCc1ccccc1
InChIKey: FZYYSRRYVZNCSI-XNTDXEJSSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 307.31, ALogP 2.82, HBA 4, HBD 1, PSA 96.03, QED 0.4
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: YSQUFOQOAYMFAX-QGZVFWFLSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 351.41, ALogP 2.66, HBA 5, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)CC(=O)C1CS(=O)(=O)c1ccccc1
InChIKey: FSHIPBXJKASDDF-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.86, ALogP 3.45, HBA 4, HBD 0, PSA 68.28, QED 0.77
Compound (SMILES): OCc1ccnc2c(O)cccc12
InChIKey: STAXGMKKJCRDRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 175.19, ALogP 1.43, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1-c1ccc(N)cc1
InChIKey: IQNGNJMQIALRMC-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 539.71, ALogP 4.12, HBA 10, HBD 2, PSA 119.03, QED 0.25
Compound (SMILES): CCOCCCNC(=O)CN1C(=O)CSc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: KGGBOKWVMQLZJM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 469.63, ALogP 2.23, HBA 6, HBD 1, PSA 96.02, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1
InChIKey: KRTJDEBLFHWONA-AQTBWJFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.01, ALogP 4.09, HBA 5, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): COc1ccc(/C(O)=C/c2nc3ccc(C(=O)NCCc4cccc(C)c4)cc3nc2O)cc1OC
InChIKey: XYUDBGNFXKSCCW-JLPGSUDCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.54, ALogP 4.69, HBA 7, HBD 3, PSA 113.8, QED 0.31
Compound (SMILES): CC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1
InChIKey: ARJBZCFGAHBHDX-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 496.52, ALogP 5.21, HBA 8, HBD 1, PSA 137.98, QED 0.2
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC)CC1
InChIKey: QVUADLCPMUWKHH-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.5, ALogP 3.76, HBA 7, HBD 0, PSA 64.13, QED 0.56
Compound (SMILES): Cc1ccn(-c2cccc(-n3ccc(C)n3)n2)n1
InChIKey: RAIXXDUNEZBGDR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.28, ALogP 2.07, HBA 5, HBD 0, PSA 48.53, QED 0.69
Compound (SMILES): COc1ccc(CNc2oc(-c3cccc4ccccc34)nc2P(=O)(OC)OC)cc1
InChIKey: UUJHIJUIJBLWFW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.42, ALogP 5.23, HBA 7, HBD 1, PSA 82.82, QED 0.38
Compound (SMILES): CNc1nc(Cl)nc(Sc2nc(C)cc(C)n2)n1
InChIKey: KHQHWQNZCRFDDR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 282.76, ALogP 2.12, HBA 7, HBD 1, PSA 76.48, QED 0.86