lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccco1)N1CCCC(c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1
InChIKey: ZPIQTKFMNQCPAX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.56, ALogP 3.83, HBA 7, HBD 1, PSA 118.54, QED 0.42
Compound (SMILES): CN1CCCc2cc3c(C(F)(F)F)cc(=O)oc3nc21
InChIKey: DFTKAPQWXBEJOB-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 284.24, ALogP 2.59, HBA 4, HBD 0, PSA 46.34, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NPTZNBFQWMQHKP-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 270.29, ALogP 2.57, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)cc1
InChIKey: SPHWOEIHDLNOAK-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 349.5, ALogP 5.25, HBA 1, HBD 3, PSA 40.18, QED 0.34
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: KLOILKVMEUFDEC-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 434.54, ALogP 2.47, HBA 6, HBD 1, PSA 77.59, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C2\SCCN2C)SC1=S
InChIKey: LKHOSQNUTJPPBI-IEESQIRDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.5, ALogP 3.05, HBA 5, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1
InChIKey: NDXOATUNXVCPTB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 426.52, ALogP 4.72, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc3ccccc3c2)n1
InChIKey: FCEVPKDAWILUQM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18323 nM (pChEMBL 4.739999771118164)
Descriptors: MW 361.81, ALogP 2.94, HBA 5, HBD 1, PSA 89.02, QED 0.72
Compound (SMILES): CCCSc1nnc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)s1
InChIKey: OVOJYWUNBMEBPF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.57, ALogP 3.66, HBA 11, HBD 3, PSA 132.02, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: QFGVFILLDPMYFC-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 364.28, ALogP 4.66, HBA 2, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CSc1nc2sc(-c3ccccc3)cc2c(=O)n1N
InChIKey: VRGQEZHUWJGTSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.39, ALogP 2.56, HBA 6, HBD 1, PSA 60.91, QED 0.45
Compound (SMILES): COc1ccccc1/C=C/C1(C(=O)NC2CCCC2)CC(=O)N1c1ccc(C)cc1
InChIKey: ADIMOWRGNKKUGJ-FOCLMDBBSA-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 404.51, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): COC(=O)c1sccc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: NCLPSSAAUMRJND-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.34, ALogP 2.14, HBA 5, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1
InChIKey: HNYYJPNLHIOQDO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.24, ALogP 1.46, HBA 4, HBD 0, PSA 59.75, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(-n2c(=S)sc3c(O)nc(C)nc32)cc1
InChIKey: RYRJXZBTCYDOJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.42, ALogP 3.4, HBA 8, HBD 1, PSA 77.24, QED 0.58
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]21C
InChIKey: ICTXHFFSOAJUMG-LASHMREHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.43, ALogP 3.64, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): COCCSc1ccccc1C(=O)NCc1ccco1
InChIKey: HUIQTTDZNBLRIC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.37, ALogP 2.95, HBA 4, HBD 1, PSA 51.47, QED 0.63
Compound (SMILES): COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccc(C)cc4)ncc3Cl)sc2c1
InChIKey: GWIKAAHLVJNAMY-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.98, ALogP 4.28, HBA 8, HBD 1, PSA 111.14, QED 0.4
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/Sc1ccccc1)N1CCCCC1
InChIKey: NSXJBTFGLJLMOV-FYWRMAATSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 393.72, ALogP 5.6, HBA 4, HBD 0, PSA 46.38, QED 0.28
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1
InChIKey: NGRFJSDLZJUVAK-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 324.36, ALogP 3.8, HBA 5, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): Fc1ccc2c(Cl)c(-c3nnc(-c4cccs4)o3)sc2c1
InChIKey: JYPBOONJVLNNFU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.8, ALogP 5.47, HBA 5, HBD 0, PSA 38.92, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc(C)c1-c1ccc(C)cc1
InChIKey: GGPPBYVKABYENM-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 448.6, ALogP 4.37, HBA 9, HBD 2, PSA 107.2, QED 0.41
Compound (SMILES): NNC(=O)CN1C(c2ccccc2Br)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: PNCQUVKJNSJVQH-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 514.22, ALogP 4.68, HBA 4, HBD 2, PSA 70.72, QED 0.3
Compound (SMILES): COc1ccc(C2CC(O)(c3ccccc3)Oc3cc(OC)ccc32)cc1
InChIKey: AAJXZKMGUIMSEV-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 362.43, ALogP 4.46, HBA 4, HBD 1, PSA 47.92, QED 0.74
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)n1
InChIKey: JAHPIBOZBLLANL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.31, ALogP 2.68, HBA 9, HBD 1, PSA 155.32, QED 0.5
Compound (SMILES): CCCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O
InChIKey: IRHKVEQLGNPGCY-BENRWUELSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.39, ALogP 2.56, HBA 6, HBD 0, PSA 62.99, QED 0.79
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccoc4)cc23)cn1
InChIKey: BLHMZWORSSVRLT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 317.35, ALogP 3.6, HBA 6, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): COc1cccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)c1
InChIKey: ARLNYGOQDMCXLP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.31, ALogP 2.79, HBA 4, HBD 2, PSA 94.56, QED 0.77
Compound (SMILES): COC(=O)c1ccc2nc(Nc3nc4c(F)cc(F)cc4s3)sc2c1
InChIKey: HSJGHXJDAJQGPF-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 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 377.4, ALogP 4.71, HBA 7, HBD 1, PSA 64.11, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1
InChIKey: UZEOPOSCNGDFEA-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(OC(C)=O)c([N+](=O)[O-])c1
InChIKey: DBGCMZKUJJBDQZ-CSKARUKUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.38, ALogP 4.26, HBA 7, HBD 0, PSA 100.79, QED 0.27
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: PBNARCGXBXTMLR-CYBMUJFWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.79, ALogP 2.81, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: UCUJAASOYNDRIJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 241.29, ALogP 3.33, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CNOCc1c(F)cccc1Cl
InChIKey: VEAYDOSOMBDWNQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.92, ALogP 4.71, HBA 7, HBD 1, PSA 76.05, QED 0.18
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccc(O)cc2)CC1
InChIKey: SQOASKBWAGOZIY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.43, ALogP 3.15, HBA 3, HBD 2, PSA 59.57, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIKey: CUDKABQRBQEVFQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.39, ALogP 3.99, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: SGAUCGKETCIVDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.84, ALogP 4.98, HBA 6, HBD 1, PSA 85.84, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCNC(C)=O)c3c2)c1
InChIKey: OZUNQLDSSBRZAF-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 336.4, ALogP 2.85, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KZYHGSOKIKHECJ-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 475.55, ALogP 2.2, HBA 9, HBD 0, PSA 91.36, QED 0.34
Compound (SMILES): CCc1cccc2c(C(=O)COC(=O)c3ccccc3)c[nH]c12
InChIKey: UGNRNQBDZWLGRU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.35, ALogP 3.77, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)ccc2n(C)c1=O
InChIKey: WXTMRKTZGSJDQU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.56, ALogP 1.22, HBA 7, HBD 1, PSA 110.48, QED 0.57
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)n1
InChIKey: BDLYIVHHINLIET-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 = 4198 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.47, ALogP 2.83, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): CCOC(=O)CNc1nnc(SCC(=O)OCC)nc1O
InChIKey: BRAJVULVVKFQAK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10150 nM (pChEMBL 4.989999771118164)
Descriptors: MW 316.34, ALogP 0.21, HBA 10, HBD 2, PSA 123.53, QED 0.51
Compound (SMILES): Cc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-]
InChIKey: ZPMRLHCWBPUUKA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  29400 nM (pChEMBL 4.5320000648498535)
Descriptors: MW 433.53, ALogP 4.2, HBA 7, HBD 0, PSA 111.42, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NCC(=O)Nc2ccc(C#N)c(Cl)c2)c1
InChIKey: NIKMUXKMYHHFHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.95, ALogP 3.6, HBA 5, HBD 2, PSA 102.3, QED 0.66
Compound (SMILES): Cc1ccc(Nc2[nH]cnc3ncnc2-3)cc1Cl
InChIKey: YJLBGPKVRIBYSC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.7, ALogP 3.01, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Cc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: AWMRZIZNWUQMIM-AATRIKPKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 257.25, ALogP 3.39, HBA 4, HBD 0, PSA 73.35, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CC(=O)c2c(C)cc(O)cc2O)o1
InChIKey: XIRGDCGIDFMIDP-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 290.27, ALogP 2.21, HBA 6, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1
InChIKey: UJHKVLAQPMPWED-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.58, ALogP 5.13, HBA 8, HBD 1, PSA 82.18, QED 0.26
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)Oc3ccccc3)C2)C1
InChIKey: LTOQTEBXLPGSNJ-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.44, ALogP 3.63, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](C)o2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FBESDADCNRFVAC-UHFFFAOYSA-M
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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 264.35, ALogP 4.05, HBA 1, HBD 0, PSA 17.02, QED 0.64
Compound (SMILES): CSc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1
InChIKey: SGVLHLJTBUQRCS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.41, ALogP 4.18, HBA 5, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: BABKAYNXVYZGGU-OJJQZRKESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.49, ALogP 3.36, HBA 7, HBD 0, PSA 96.35, QED 0.25
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: RGGBLOJLAMJKIK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.34, ALogP 2.94, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): Cc1cc(C)n2nc(SCc3cc(=O)oc4ccc5ccccc5c34)nc2n1
InChIKey: SLSZAFOYSVDWSD-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 388.45, ALogP 4.29, HBA 7, HBD 0, PSA 73.29, QED 0.26
Compound (SMILES): Cn1c(Cl)cnc1/C=C/C(=O)c1ccccc1O
InChIKey: QBBFQBPTZNVWQY-VOTSOKGWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 6561 nM (pChEMBL 5.179999828338623)
Descriptors: MW 262.7, ALogP 2.68, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): O=C1NC(=S)SC1=C1CCCC1
InChIKey: GVQMNRSQVSQAKK-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 199.3, ALogP 1.96, HBA 3, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): O=C(O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: GJDXJJJTUCKHMW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.39, ALogP 1.98, HBA 5, HBD 1, PSA 97.05, QED 0.83
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: YXAWTMOSTYTQQX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.92, ALogP 3.25, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): CC1(C)CC(=O)c2c(nc3ccccc3c2N)C1
InChIKey: RFXDMILSJZCTDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.31, ALogP 2.97, HBA 3, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): COC(=O)c1ccc(-c2cc(C(=O)O)c3cc4c(cc3n2)OCCO4)cc1
InChIKey: RJXCVNCRIWCVDM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.34, ALogP 3.16, HBA 6, HBD 1, PSA 94.95, QED 0.71
Compound (SMILES): CCc1cc2c3c(c(=O)oc2cc1O)CCCC3
InChIKey: ULRCJDZFIIRZIM-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 244.29, ALogP 2.94, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3)o2)CC1
InChIKey: LPEFEKJCIUQBRO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.88, ALogP 3.81, HBA 4, HBD 0, PSA 43.41, QED 0.78
Compound (SMILES): COc1ccc(-c2csc(-c3cccs3)n2)cc1OC
InChIKey: HUIMOYYPZDEASW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.41, ALogP 4.56, HBA 5, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O
InChIKey: QMPHFJISGJQSPF-XBXARRHUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.13, ALogP 5.28, HBA 3, HBD 1, PSA 49.66, QED 0.53
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\Nc3ccc(O)cc3)c3ccccc3C2=O)cc1
InChIKey: ZYRVXLMXMPQAQU-HMAPJEAMSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.43, ALogP 4.04, HBA 5, HBD 2, PSA 78.87, QED 0.38
Compound (SMILES): N=C(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: OOBSMPJMRSRYTN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.76, ALogP 4.68, HBA 3, HBD 2, PSA 70.02, QED 0.42
Compound (SMILES): COCCCNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N
InChIKey: HWMGPZBIVIRASJ-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.82, ALogP 4.49, HBA 7, HBD 1, PSA 93.45, QED 0.54
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: YWTWENTVPGMMIL-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 388.47, ALogP 3.76, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): Cc1c2ccccc2nc2c(F)c(N(C)C)c(F)c(F)c12
InChIKey: CTHZKMOIZZRYOT-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  6508 nM (pChEMBL 5.186999797821045)
Descriptors: MW 290.29, ALogP 4.18, HBA 2, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCN(c5ccccc5F)CC4)oc3nc2c1
InChIKey: NYQRTSOVCKBBGZ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.5, ALogP 3.68, HBA 6, HBD 1, PSA 70.84, QED 0.49
Compound (SMILES): CCOc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1
InChIKey: ORECIPHQWAIKFJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.38, ALogP 3.73, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1
InChIKey: MBYYZKVXOFINJG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28685 nM (pChEMBL 4.539999961853027)
Descriptors: MW 303.75, ALogP 3, HBA 2, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CSc1nc(SCC(=O)O)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4
InChIKey: RYIBMIRKLHXWMK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 439.59, ALogP 5.29, HBA 7, HBD 1, PSA 75.97, QED 0.26
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: OQDGDKSTOIYUHR-WTGUMLROSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.88, ALogP 2.7, HBA 6, HBD 1, PSA 91.31, QED 0.72
Compound (SMILES): COc1ccc(Nc2oc(COc3ccc(Cl)cc3)nc2C#N)cc1
InChIKey: WIZAGNRJHPFDRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.78, ALogP 4.53, HBA 6, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccccc3Cl)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: DMYUDDFDJAYQAN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.98, ALogP 5.11, HBA 4, HBD 0, PSA 60.23, QED 0.55
Compound (SMILES): c1ccc(-c2noc(-c3cccc4ccccc34)n2)cc1
InChIKey: VMGJVBNJZQORNS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCN(C(=O)COC(=O)c1cc(-c2ccc3cc(OC)ccc3c2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: LYCRHQCHXFXFRE-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 532.62, ALogP 4.26, HBA 7, HBD 0, PSA 102.87, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1
InChIKey: QKZUXQNNTSYVHY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.37, ALogP 3.95, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): C/[N+]([O-])=C\c1ccc2cccc(O)c2n1
InChIKey: RSUJKVFIFBVKPR-NTUHNPAUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 202.21, ALogP 1.5, HBA 3, HBD 1, PSA 59.19, QED 0.33
Compound (SMILES): COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Cl)c(O)nc2cc1OC
InChIKey: SVMOVBCYHYYSAG-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.94, ALogP 3.18, HBA 7, HBD 2, PSA 109.19, QED 0.5
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(N3CCCCC3)c3nncn3c2c1
InChIKey: JFMKBGUOSQCWRR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.42, ALogP 3.5, HBA 6, HBD 0, PSA 63.39, QED 0.53
Compound (SMILES): c1ccc(-c2cnc(-c3cccnc3)o2)cc1
InChIKey: CFEYMTMIFIDHRN-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 222.25, ALogP 3.4, HBA 3, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2nn(C)c(C)c2Cl)cc1
InChIKey: WVGMLLDEEJVRGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.84, ALogP 2.73, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3sc(N)nc3C)cs2)c1
InChIKey: HRKHVNBKAKFINO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.45, ALogP 3.92, HBA 8, HBD 2, PSA 82.29, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: LNGVHURTLGYDTH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.37, ALogP 3.88, HBA 7, HBD 1, PSA 69.91, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C=CC1(O2)N(CCO)c2ccccc2C1(C)C
InChIKey: WCLXPBHKDKKIGY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 3.59, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XZAVEAMNPDBFQD-UHFFFAOYSA-M
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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)cc1
InChIKey: USOJHPWMWKKVNU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.45, ALogP 4.59, HBA 5, HBD 0, PSA 45.4, QED 0.52
Compound (SMILES): CCNc1ncc2ncc(=O)n(Cc3cccs3)c2n1
InChIKey: WXDPBEUTMVLGPI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.35, ALogP 1.73, HBA 7, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: SVWCMCTYDXGAQF-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 459.46, ALogP 4.19, HBA 6, HBD 2, PSA 127.64, QED 0.38