lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2c(c1)COC2=O
InChIKey: QSCSSKXNNSBHBL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.31, ALogP 2.68, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)cc1
InChIKey: VAQNQOJXXRGOCD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.47, ALogP 2.35, HBA 9, HBD 1, PSA 125.3, QED 0.54
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)N3CCOCC3)cc2c1
InChIKey: OGRSARXPUXZKCB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 3.3, HBA 5, HBD 1, PSA 79.04, QED 0.75
Compound (SMILES): CCN1CCN(CCCNC(=O)c2csc3c2CCCCC3)CC1
InChIKey: MEDNNPLNMHHDHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.54, ALogP 2.77, HBA 4, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): COC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIKey: VQCJKHVVHKVDCH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.33, ALogP 2.38, HBA 6, HBD 0, PSA 72.21, QED 0.64
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cccnc2)s1
InChIKey: QEURWAOCGIZPBU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.31, ALogP 2.31, HBA 5, HBD 1, PSA 67.77, QED 0.9
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1
InChIKey: DAKHCIUKYFQQEU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.42, ALogP 4.19, HBA 4, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: JENJUGAPZIICFI-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 431.47, ALogP 2.83, HBA 7, HBD 1, PSA 110.97, QED 0.58
Compound (SMILES): Cc1cccc(N=Nc2c(O)[nH]c3ccc(F)cc23)c1
InChIKey: ONRBWPMHVAEINQ-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 269.28, ALogP 4.74, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=S)NC(=O)c1ccccc1)CC2
InChIKey: VHRQSVFBNQBDQC-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 = 100 nM (pChEMBL 7)
Descriptors: MW 356.45, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CC(C)C(=O)NC(=S)NCC(=O)c1ccccc1
InChIKey: XOZPATVMTPLBBE-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 264.35, ALogP 1.52, HBA 3, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): OCCN(Cc1ccccc1)c1ncnc2sccc12
InChIKey: RHQPWRIKACUCNW-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.37, ALogP 2.69, HBA 5, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Cl)cc1Cl
InChIKey: UPOGOBRIGAKYDA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.15, ALogP 3.26, HBA 6, HBD 0, PSA 87.26, QED 0.47
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cnn3ccccc23)cc1
InChIKey: CDJFNGFYMWYIPZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.3, ALogP 2.79, HBA 4, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3n2)CC1
InChIKey: XHQZXOJAXGHTPJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.5, ALogP 3.67, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): O=C(COc1ccccc1Cl)c1ccc[nH]1
InChIKey: LPYDYIDOYRKNIJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 235.67, ALogP 2.93, HBA 2, HBD 1, PSA 42.09, QED 0.83
Compound (SMILES): Cc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)ccc1Br
InChIKey: OKWADUGBVLWSTN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.2, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C)c1C#N)CC2
InChIKey: CDAJLEUTIJZOPQ-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 397.5, ALogP 3.26, HBA 6, HBD 0, PSA 75.45, QED 0.72
Compound (SMILES): COc1ccc(OC)c(Nc2nc(N)nc(-c3cc4ccccc4o3)n2)c1
InChIKey: HKAKSIDZHIMZEE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.38, ALogP 3.63, HBA 8, HBD 2, PSA 108.32, QED 0.55
Compound (SMILES): CCNC(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIKey: BDXHZMMAIDFPBE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.27, ALogP 1.54, HBA 4, HBD 3, PSA 96.89, QED 0.75
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nccn1C
InChIKey: CYLFWHNOSNTHJM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.35, ALogP 2.07, HBA 7, HBD 1, PSA 99.29, QED 0.5
Compound (SMILES): Oc1ccccc1CNc1ncc(Br)cc1Br
InChIKey: KNZGJCCJDSVZTQ-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 358.03, ALogP 3.92, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)NCCCCNC(=O)c2ccc(OCC)cc2)cc1
InChIKey: KVAPCTCNDMMYEI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.48, ALogP 3.42, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1Cl
InChIKey: RPTBEJCGKVGUHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.35, ALogP 4.44, HBA 6, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): Oc1c2nc3ccccc3c-2ncn1CCCn1ccnc1
InChIKey: PTFNZEWBCJYWHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 1, PSA 68.76, QED 0.63
Compound (SMILES): COCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2)n1
InChIKey: VZDKOZMMYWDIPL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.89, ALogP 3.41, HBA 6, HBD 0, PSA 47.48, QED 0.58
Compound (SMILES): Clc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIKey: SBWILTSWVMTIGK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.87, ALogP 6.24, HBA 5, HBD 0, PSA 51.81, QED 0.37
Compound (SMILES): O=C(NCCOc1ccccc1)C1CCCCC1
InChIKey: HMHKCGHCAYDCII-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 2.76, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: CZUSITLIFNHQMO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.44, ALogP 4.38, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccco1
InChIKey: DEPIOUCUZMDKDH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.36, ALogP 3.13, HBA 5, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1
InChIKey: URVFZTCZXZQCBF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.33, ALogP 2.09, HBA 4, HBD 3, PSA 100.44, QED 0.74
Compound (SMILES): N#CC1=C(N)Oc2cc3ccccc3cc2C1c1cccs1
InChIKey: CZQYJAVKKZOKOE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.37, ALogP 4.12, HBA 4, HBD 1, PSA 59.04, QED 0.74
Compound (SMILES): Cc1cc(-c2cccs2)c2c(N)c(C(=O)c3ccc4c(c3)OCO4)sc2n1
InChIKey: TZVVPYZXGLGALB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.48, ALogP 4.88, HBA 7, HBD 1, PSA 74.44, QED 0.5
Compound (SMILES): O=Cc1ccc(OC2OCCOC2Oc2ccc(C=O)cc2)cc1
InChIKey: ZDYGYTYXTOVNCD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.32, ALogP 2.47, HBA 6, HBD 0, PSA 71.06, QED 0.76
Compound (SMILES): N#Cc1cc(Oc2ccccc2)c(-n2nnc3ccccc32)cc1C#N
InChIKey: NOVTYSBUFCJCKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.34, ALogP 3.96, HBA 6, HBD 0, PSA 87.52, QED 0.56
Compound (SMILES): COc1cc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc(OC)c1OC
InChIKey: GKMUNQBSDDBDID-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.45, ALogP 3.31, HBA 7, HBD 1, PSA 83.72, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(-c3cccs3)nc3nc4ccccc4nc32)cc1
InChIKey: VIJYHUYYAJEIMU-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 342.43, ALogP 5.01, HBA 5, HBD 0, PSA 43.6, QED 0.45
Compound (SMILES): COC(=O)Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O
InChIKey: VNXUBAJLDDCREJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.77, ALogP 0.24, HBA 8, HBD 1, PSA 113.39, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc(N)cc(O)n2)cc1
InChIKey: ASEDNWCJVUADNB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 289.4, ALogP 3.35, HBA 5, HBD 2, PSA 72.03, QED 0.67
Compound (SMILES): N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCN(Cc1ccccc1)C2
InChIKey: OIOSNUJQWHDZQD-VOTSOKGWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.43, ALogP 2.76, HBA 5, HBD 2, PSA 93.43, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3oc(-c4cc(Br)ccc4Cl)nc3c2)cc1
InChIKey: CPKVLBLLLBBOQB-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 441.71, ALogP 6.47, HBA 3, HBD 1, PSA 55.13, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(NNS(=O)(=O)c2cc(Cl)ccc2Cl)nc1
InChIKey: XFLBUWGBNRNFRL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.18, ALogP 2.6, HBA 6, HBD 2, PSA 114.23, QED 0.62
Compound (SMILES): NNC(=O)c1cc(Cl)ccc1Cl
InChIKey: XECBCXNWGBDIMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 205.04, ALogP 1.6, HBA 2, HBD 2, PSA 55.12, QED 0.42
Compound (SMILES): Clc1ccc(CCNc2nc3ccccc3s2)cc1
InChIKey: CTFOAAMGTRXWMV-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.8, ALogP 4.6, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CCC(=O)N2CCCCC2CCO)C1=O
InChIKey: HZKGJOFQEPQYBA-JXAWBTAJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.58, ALogP 3.05, HBA 6, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: XRYFMUWEGDKEIV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.43, ALogP 2.35, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1
InChIKey: JABSKGQQWUDVRU-UHFFFAOYSA-O
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.36, ALogP 2.41, HBA 3, HBD 1, PSA 32.04, QED 0.85
Compound (SMILES): CN(C)c1cccc(-c2csc(N3CCC(C(N)=O)CC3)n2)c1
InChIKey: WELAEQDJIHDLOB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: Counterscreen Assay for Enhancers of SMN2 Splice Variant Expression: Modulation of SMN1 Expression for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1733, 1474, 1739, 1458, 1740 ]
Measurement: Potency = 48732.7 nM (pChEMBL 4.309999942779541)
Descriptors: MW 330.46, ALogP 2.58, HBA 5, HBD 1, PSA 62.46, QED 0.94
Compound (SMILES): Cn1cc(-c2nnnn2-c2cccc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIKey: DQENIRMCVLIYKY-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 362.24, ALogP 3.1, HBA 6, HBD 0, PSA 61.42, QED 0.66
Compound (SMILES): CC(=O)NCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: YFDWCFQYACWSDG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.9, ALogP 3.16, HBA 6, HBD 1, PSA 81.06, QED 0.36
Compound (SMILES): CCOC(=O)CSc1nc(C(C)C)nc2sc(C)c(C)c12
InChIKey: FGPBTAXKSYIKQC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.47, ALogP 4.09, HBA 6, HBD 0, PSA 52.08, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: NGJATCKDDLQTAA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 712.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 490.65, ALogP 4.75, HBA 6, HBD 0, PSA 66.4, QED 0.41
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: XDXQZOAZROFXHY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.53, ALogP 5.25, HBA 5, HBD 2, PSA 76.24, QED 0.4
Compound (SMILES): O=C1c2ccccc2NC(c2cccc(F)c2)N1Cc1ccco1
InChIKey: GSOJINZZMMXVMN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.34, ALogP 4.19, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIKey: WZFANJWWGVSNJW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.33, ALogP 2.93, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)NCC3CCCO3)nc2c1
InChIKey: XCOCLBOWXCTXHD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.44, ALogP 2.8, HBA 5, HBD 1, PSA 75.01, QED 0.85
Compound (SMILES): Nc1nonc1C(=Nc1ccc(Br)cc1)NO
InChIKey: SPPFXXXDLJDNHI-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 298.1, ALogP 1.47, HBA 6, HBD 3, PSA 109.56, QED 0.44
Compound (SMILES): Cl.O=C(CCN(CCO)Cc1ccccc1)Nc1ccc(Br)cc1
InChIKey: BOABSECIFVDQRE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.28, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1
InChIKey: LEOXTJRUFANINQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.47, ALogP 2.58, HBA 7, HBD 0, PSA 98.69, QED 0.57
Compound (SMILES): C[N+]1=Cc2cc3c(cc2CC1)OCO3
InChIKey: LGDCROILDUSHQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 190.22, ALogP 1.03, HBA 2, HBD 0, PSA 21.47, QED 0.57
Compound (SMILES): Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: HKBJSDNECZUKSR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 257.72, ALogP 3.32, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): Cc1ccc2cc(COC(=O)c3ccncc3)c(O)nc2c1
InChIKey: PHYIKCGPARNHGG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 3, HBA 5, HBD 1, PSA 72.31, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(N)n(-c3ccc(F)cc3)n2)cc1
InChIKey: XUYXSEVDAHKAQM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.31, ALogP 3.57, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1Cc1cccs1
InChIKey: XSISDKUQXTVTJJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.47, ALogP 3.28, HBA 6, HBD 1, PSA 85.4, QED 0.41
Compound (SMILES): CC1(CCc2ccccc2)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O
InChIKey: FLPJAYMIJWFKNW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.41, ALogP 2.9, HBA 6, HBD 1, PSA 111.01, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1Br)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: JANWKJGVGTVPBU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1298.2 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.46, ALogP 4.63, HBA 6, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4cccc(Cl)c4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: FTKWPBYVBHCMPQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 8743.3 nM (pChEMBL 5.059999942779541)
Descriptors: MW 465.94, ALogP 6.45, HBA 5, HBD 1, PSA 60.13, QED 0.33
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: DAJAKAATCOUQDX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.54, ALogP 4.09, HBA 7, HBD 0, PSA 67.79, QED 0.46
Compound (SMILES): O=C1CCCC2=C1C1(CCCOC1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: NQQHVIMEDIPXDG-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1868, 2114, 1379 ]
Measurement: Potency = 33463.9 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.39, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.82
Compound (SMILES): Cc1ccc(N2C(=O)CSC23C(=O)N(CC(=O)Nc2ccccc2F)c2ccccc23)cc1C
InChIKey: BZQOUBOBDAHTPA-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 475.55, ALogP 4.36, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1
InChIKey: UQOOPIMXBSPVJI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.67, ALogP 6.38, HBA 2, HBD 0, PSA 18.46, QED 0.31
Compound (SMILES): CCOc1ccc(CCNC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIKey: MKZKVMZOHWDPMT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 459.55, ALogP 3.52, HBA 7, HBD 1, PSA 91.04, QED 0.44
Compound (SMILES): Cc1nn(C)cc1C(=O)N(C)C12CC3CC(CC(C3)C1)C2
InChIKey: OKEBJVXDBOVROB-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 287.41, ALogP 2.77, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: BHGKUERJFONDQF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 17600 nM (pChEMBL 4.75)
Descriptors: MW 404.4, ALogP 1.74, HBA 7, HBD 0, PSA 123.89, QED 0.42
Compound (SMILES): S=C(NCCCc1cnc[nH]1)NCCCN(CCc1ccccc1)c1ccc(Br)cn1
InChIKey: CNQQONWDWOXWLR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 501.5, ALogP 4.1, HBA 4, HBD 3, PSA 68.87, QED 0.26
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: XGFHEISWUSNRKE-NHCUHLMSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.85, ALogP 4.85, HBA 3, HBD 1, PSA 35.83, QED 0.7
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])c1c[nH]c2ccccc12
InChIKey: RTVSSBRBWWYERH-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 297.27, ALogP 2.73, HBA 5, HBD 1, PSA 98.12, QED 0.44
Compound (SMILES): SC1=NCCN=C(S)NCCOCCOCCOCCN1
InChIKey: NILMNZIFWCIRIE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.48, ALogP -0.2, HBA 7, HBD 4, PSA 76.47, QED 0.46
Compound (SMILES): CCCCNC(=O)c1onc(CSc2ccccc2C)c1C(=O)O
InChIKey: NJOIVOYSZFXZIB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.42, ALogP 3.5, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccc5c(c4)OCO5)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: JCTNHVWDRDXRGU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 6135.1 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.5, ALogP 5.53, HBA 7, HBD 1, PSA 78.59, QED 0.36
Compound (SMILES): CCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(OC)cc12.Cl
InChIKey: GKIGSGHVFOCYSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 0, PSA 55.15, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc(C)cc3C)n2N)cc1
InChIKey: WDFNHZBZZHFSSB-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.5, ALogP 3.02, HBA 7, HBD 3, PSA 114.93, QED 0.44
Compound (SMILES): COc1ccc(OCC(O)Cn2c(Nc3cccc(C)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: LVUWOYOPMGLSJX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 465.51, ALogP 1.93, HBA 10, HBD 2, PSA 112.54, QED 0.41
Compound (SMILES): COc1ccc(CSC2=NCCN2)cc1Br
InChIKey: AJOVEOLUBHGHLE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.21, ALogP 2.65, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): COCCN(C(S)=Nc1c(C)cc(C)cc1C)C(C)c1cccnc1
InChIKey: HOUCBLREQJLWJI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.52, ALogP 4.63, HBA 3, HBD 1, PSA 37.72, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)/C=C/c2ccco2)c(C(=O)OC(C)C)c1C
InChIKey: NXIPUDKWAFEDDR-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.41, ALogP 4.18, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIKey: SACGZXXFSFEUEG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.4, ALogP 1.7, HBA 7, HBD 0, PSA 123.89, QED 0.42
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2ncnc(N3CCC(C)CC3)c12
InChIKey: HWJXUUMJOXMQQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 424.53, ALogP 4.26, HBA 7, HBD 1, PSA 76.58, QED 0.68
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: FHWZHNLEUUCFPV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 4.72, HBA 4, HBD 2, PSA 67.37, QED 0.63
Compound (SMILES): O=S(=O)(NCCOc1cccc2cccnc12)c1ccc(F)cc1
InChIKey: TZTKRJYVFJUQHC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 346.38, ALogP 2.73, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)NC2(C(F)(F)F)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: JAWRYUBEIYOGCW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.77, ALogP 3.39, HBA 3, HBD 2, PSA 78.51, QED 0.76