lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1nc2ccccc2nc1N1CCOCC1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: BDUMDUDIJGOORZ-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 511.6, ALogP 2.66, HBA 8, HBD 1, PSA 113.96, QED 0.52
Compound (SMILES): CS/C(=C\[N+](=O)[O-])Nc1ccc(C)cc1
InChIKey: UVZZTECIUXUZEA-YFHOEESVSA-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 224.29, ALogP 2.85, HBA 4, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): COc1ccc(C2(C(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: BPUFBLWWEHPHNW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.38, ALogP 3.9, HBA 4, HBD 0, PSA 60.44, QED 0.53
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(Br)s1
InChIKey: FOPCKFPCCBEILD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 > 12089 nM (pChEMBL 4.918000221252441)
Descriptors: MW 317.19, ALogP 1.42, HBA 4, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): O=C1/C(=C\NCc2ccccn2)c2ccccc2C(=O)N1c1ccccc1Cl
InChIKey: JQVXEJRQQZSVOR-JXAWBTAJSA-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 389.84, ALogP 4.05, HBA 4, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): CC(CNC(=O)c1cncc(O)c1)NC(=O)c1cncc(O)c1.Cl
InChIKey: TZDUFWMWIMLUTN-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 316.32, ALogP 0.44, HBA 6, HBD 4, PSA 124.44, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1NC(=O)c1ccco1
InChIKey: LUWHPJJZUGSZCP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 448.26, ALogP 4.34, HBA 6, HBD 2, PSA 110.53, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)Nc3ccc(OC)cc3OC)c(C)c2c1
InChIKey: RUNLBAFCYNBXJY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.53, ALogP 4.04, HBA 6, HBD 1, PSA 98.08, QED 0.56
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N(C)C(c2ccccc2)c2ccccc2)c1C
InChIKey: IPFMNSZGSOGJDX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 4.7, HBA 2, HBD 1, PSA 53.17, QED 0.67
Compound (SMILES): O=C(NC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: BQGFVPVBPAIIPR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 2.22, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)oc2ccc(Cl)cc12
InChIKey: FIBFCFXKLQHQRC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.72, ALogP 3.88, HBA 4, HBD 0, PSA 48.67, QED 0.68
Compound (SMILES): O=S(=O)(C/C(=C/CO)S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: AIAKDUWZCKEZRU-WJDWOHSUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.43, ALogP 1.81, HBA 5, HBD 1, PSA 88.51, QED 0.86
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: OEHWTMDBIOUKGK-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 467.55, ALogP 2.64, HBA 7, HBD 1, PSA 104.73, QED 0.57
Compound (SMILES): O=C1NCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: PIGYEPVUFUUEQS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.33, ALogP 1.75, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): C=CCSc1nnc(-c2cc(Br)ccc2N)c(O)n1
InChIKey: GDUOFAUMXWOTRA-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 339.22, ALogP 2.87, HBA 6, HBD 2, PSA 84.92, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c1ncn(CCN3CCNCC3)c(=O)c1n2C
InChIKey: NLWDODLSDIOAEC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.42, ALogP 0.8, HBA 7, HBD 1, PSA 64.32, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnn(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIKey: ILMKPNZNEYHDGO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.37, ALogP 3.17, HBA 6, HBD 0, PSA 86.74, QED 0.64
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1OCC
InChIKey: OSHZGOWNZGALGJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.5, ALogP 2.82, HBA 9, HBD 2, PSA 130.32, QED 0.38
Compound (SMILES): COc1cc(-c2nn3c(-c4ccccc4)nnc3s2)cc(OC)c1OC
InChIKey: DTZSEUSDTQANJX-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 368.42, ALogP 3.55, HBA 8, HBD 0, PSA 70.77, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)n1
InChIKey: SIJCJORFQGILKX-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCc3ccccc3Cl)nc(=O)n1CC2
InChIKey: BHRAOYOJPUDSCY-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 398.85, ALogP 3.72, HBA 6, HBD 0, PSA 62.58, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nc(C)cc(O)n1
InChIKey: ZRQMAHWWLUAAOY-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 463.97, ALogP 4.78, HBA 8, HBD 2, PSA 101.41, QED 0.3
Compound (SMILES): O=C1Cc2ccccc2Sc2ccc(O)cc21
InChIKey: WWFLHYZRRCCDDW-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 242.3, ALogP 3.28, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1
InChIKey: SRZGODNHWWIJAB-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 373.45, ALogP 5.03, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4c3ccc3ccccc34)CC2)cc1
InChIKey: HMRYPIZHYSCOHL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.48, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)n1cncn1
InChIKey: VKSOIYNNOFGGES-MDWZMJQESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.32, ALogP 2.8, HBA 6, HBD 0, PSA 90.92, QED 0.49
Compound (SMILES): COC(=O)c1cc2oc3ccccc3c2n1Cc1ccccn1
InChIKey: JWOJFGMVSKTHOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.32, ALogP 3.62, HBA 5, HBD 0, PSA 57.26, QED 0.54
Compound (SMILES): CCC(=O)Nc1c(OC(=O)CC)ccc2c(C)cc(=O)oc12
InChIKey: IBEIGVXFRAZZHD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.31, ALogP 2.77, HBA 5, HBD 1, PSA 85.61, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC(C)C2)cc1
InChIKey: NXWSKJRSTPWKEM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.54, ALogP 3.91, HBA 7, HBD 0, PSA 96.18, QED 0.6
Compound (SMILES): CCCCNC(=O)c1sc2nc(C)cc(COC)c2c1-n1cccc1
InChIKey: WZMMPCKKFCMQJC-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 357.48, ALogP 4.07, HBA 5, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSCC(=O)O
InChIKey: QCWBUAORIBKPAY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 11175 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.76, ALogP 3.62, HBA 4, HBD 1, PSA 63.33, QED 0.91
Compound (SMILES): Cc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1
InChIKey: SMPHJPBYPSFKHQ-FOWTUZBSSA-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 254.37, ALogP 4.55, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): N#Cc1c(-c2ccccc2)ccn(Cc2ccc(Cl)cc2)c1=O
InChIKey: XZNPMCHGEOIRLZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.78, ALogP 4.09, HBA 3, HBD 0, PSA 45.79, QED 0.73
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\CCC(C2CCCC2)C1=O
InChIKey: XSCVLDRGNPYDAT-GXDHUFHOSA-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 330.42, ALogP 4.27, HBA 4, HBD 0, PSA 44.76, QED 0.76
Compound (SMILES): Cc1nc(NCc2cccnc2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HSTAJKAXKSYTCE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.45, ALogP 4.13, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1csc(NC(=O)c2cc(O)nc3ccc(S(=O)(=O)N4CCOCC4)cc23)n1
InChIKey: RCWAWHXTJKKDDI-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 434.5, ALogP 1.98, HBA 8, HBD 2, PSA 121.72, QED 0.64
Compound (SMILES): Clc1ccc(CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1Cl
InChIKey: NCTPFNXFPVJBQH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.38, ALogP 4.7, HBA 6, HBD 0, PSA 43.18, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(CSCc2ccco2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: PDNRSTVPIUXRNT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.5, ALogP 4, HBA 5, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)oc(=O)c2c(N)n(-c3ccccc3)nc12
InChIKey: UTJBBAVMVLFLHZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.79, ALogP 4.19, HBA 5, HBD 1, PSA 74.05, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: RPVUCWGWPCOQCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.31, ALogP 3.05, HBA 3, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): CC(C)CN=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: NBSXXICFEPTZMZ-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 335.47, ALogP 2.47, HBA 4, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCCN(CCC)C(S)=Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIKey: XYJNEIHYVNSSGU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.46, ALogP 3.3, HBA 5, HBD 1, PSA 68.2, QED 0.35
Compound (SMILES): CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CCC(=O)OC)c(CCC(=O)OC)c1C
InChIKey: REEDNUVIUHVDDH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 490.55, ALogP 3.12, HBA 8, HBD 2, PSA 136.78, QED 0.34
Compound (SMILES): CCCN1CCN(CCCN=C(S)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: ITGWHCJBHDFZBN-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 24690 nM (pChEMBL 4.610000133514404)
Descriptors: MW 497.76, ALogP 3.8, HBA 6, HBD 2, PSA 50.24, QED 0.24
Compound (SMILES): COC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O
InChIKey: MFTQAPMYZPHBAK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 492.58, ALogP 1.46, HBA 10, HBD 0, PSA 111.04, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2sc(Nc3cccc(C(F)(F)F)c3)nc2N)no1
InChIKey: AVZWOIAXUTXMFW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.36, ALogP 4.04, HBA 7, HBD 3, PSA 106.07, QED 0.63
Compound (SMILES): O=C(CCc1nnc(CCCCc2ccccc2)o1)NCCN1CCOC1=O
InChIKey: DPRGEFAKGCEWAC-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 386.45, ALogP 2.14, HBA 6, HBD 1, PSA 97.56, QED 0.59
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)n1
InChIKey: PDRFEDGWJPGLMR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.46, ALogP 3.58, HBA 5, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1
InChIKey: CEGPQGLPBJRLGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.36, ALogP 3.72, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CN(Cc1c(O)ccc2c1oc(=O)c1ccccc12)C1CCCCC1
InChIKey: YQIBCBWHGJLCTN-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 7127.95 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.42, ALogP 4.42, HBA 4, HBD 1, PSA 53.68, QED 0.57
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCCC4)ccc3c2=O)cc1
InChIKey: XQRCOZUZJMWDEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.57, ALogP 2.74, HBA 6, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): O=C(Nc1ccc2nccnc2c1)c1ccco1
InChIKey: OMVSOTCJHVKNGC-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 239.23, ALogP 2.48, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)CC1
InChIKey: RUFQRRFSBBTJGT-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 455.52, ALogP 1.75, HBA 7, HBD 1, PSA 113.84, QED 0.7
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: HWQHIKGVZFCGNX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.52, ALogP 4.44, HBA 5, HBD 1, PSA 79.37, QED 0.5
Compound (SMILES): Cc1ccc2nc3ccc([N+](=O)[O-])cn3c2c1
InChIKey: NAEKWEIVYGPBHT-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 227.22, ALogP 2.7, HBA 4, HBD 0, PSA 60.44, QED 0.47
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: IDQGIAKHENYTHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 475.61, ALogP 4.28, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CCC2
InChIKey: APIUJQLXJPJERX-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.51, ALogP 3.6, HBA 4, HBD 0, PSA 60.23, QED 0.8
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3ccccc3c2)c(C)s1
InChIKey: IXTMHBTXYDHFIQ-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 317.44, ALogP 4.32, HBA 3, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): Cc1csc2ncnc(NC3CCN(Cc4ccccc4)CC3)c12
InChIKey: GYQNXYQGNUDXME-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.48, ALogP 4.08, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cn1nnnc1SC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: GHKRJTVBSBTRDB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.39, ALogP 3.7, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): Cn1ncc2cc(NC(=S)NC(=O)c3ccccc3)ccc21
InChIKey: DYCJEBIFPQTDBJ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.38, ALogP 2.7, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(C)(C)CC)c(C)c2c1
InChIKey: OPLYMDLQEOMCAS-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 289.38, ALogP 4.06, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1cccc(O)c1
InChIKey: ZTMIEMYQYNTOSF-UVTDQMKNSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.54, ALogP 2.51, HBA 7, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)Nc3ccc(F)cc3)nc2n1
InChIKey: KIYHBSWBCQZPFD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.38, ALogP 2.61, HBA 6, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): O=C(N1CCN(c2cccc(Cl)c2)CC1)C1(c2cccs2)CCOCC1
InChIKey: PEYZDDQSCANLJE-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 390.94, ALogP 3.8, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3n(c2=O)CCS3)c1
InChIKey: XSYXZXJLVAHLEA-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 287.34, ALogP 1.91, HBA 5, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): CCn1c(SC(C)C(=O)O)nc2sc3c(c2c1=O)CCC3
InChIKey: BWDMSMJXEZXAPE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 16792 nM (pChEMBL 4.78000020980835)
Descriptors: MW 324.43, ALogP 2.53, HBA 6, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): COc1cc2ccccc2cc1C(=O)NNC(=O)c1ccccc1O
InChIKey: HVBUVJJTJGLTQI-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94191 nM (pChEMBL 4.026000022888184)
Descriptors: MW 336.35, ALogP 2.63, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: KSIOYISKYGBKLA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.45, ALogP 4.39, HBA 2, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc21.O=C(O)C(=O)O
InChIKey: KJWVHXZWJPQITQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 447.6, ALogP 4.46, HBA 4, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): CN1CCCN(Cc2ccccc2C(F)(F)F)CC1
InChIKey: MZOJPALXLAQJGI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.31, ALogP 2.84, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1
InChIKey: YBMIYGRIZMSEDI-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.35, ALogP 0.35, HBA 8, HBD 2, PSA 103.19, QED 0.78
Compound (SMILES): CC1CCCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)C1
InChIKey: WRTCISIIQXKECH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.45, ALogP 3.57, HBA 5, HBD 1, PSA 75.02, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(Br)o1)CC(=O)N2
InChIKey: QVKYNUOKDZUYJM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.28, ALogP 4.53, HBA 3, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): COc1ccc(SCC(=O)c2cc(C)c(OC(=S)N(C)C)c(C)c2)cc1
InChIKey: UAARTVGZOCIWFT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.54, ALogP 4.51, HBA 5, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: YTDAUKKOPYBLBK-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 355.42, ALogP 3.52, HBA 6, HBD 1, PSA 65.38, QED 0.71
Compound (SMILES): CN1CCN(C(=O)Cc2nc3ccccc3[nH]2)CC1
InChIKey: DLQFXQXOPWYPBX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 0.88, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CCOC(=O)NC1(Nc2cccc(Cl)c2)Oc2ccccc2O1
InChIKey: QREAJHCTKAQKPY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.76, ALogP 3.58, HBA 5, HBD 2, PSA 68.82, QED 0.84
Compound (SMILES): COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCC2
InChIKey: GWMTWDVPECKOSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 2.22, HBA 5, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: JVGGOADXPQAIDR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 2.54, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)NC3CCCC3)C2)n1
InChIKey: VGJFCXCNPKHFHX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.42, ALogP 2.37, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN(c3ccc(Br)cc3)S(C)(=O)=O)CC2)cc1
InChIKey: XQMHNUOMKZZPJZ-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 482.4, ALogP 2.57, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): COCC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1
InChIKey: XIRVZTAXDXCMCF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.34, ALogP 2.53, HBA 4, HBD 2, PSA 76.66, QED 0.86
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(S)=NCc3ccco3)c(O)nc12
InChIKey: GAHCYUXWGDECNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.53, ALogP 4.31, HBA 5, HBD 2, PSA 71.09, QED 0.36
Compound (SMILES): COc1cccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)c1
InChIKey: GZSKHUTUODKPJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 461.52, ALogP 2.05, HBA 9, HBD 1, PSA 94.52, QED 0.47
Compound (SMILES): CCc1nc(SCC(=O)NNC(=O)c2ccc(OC)cc2)c2ccccc2n1
InChIKey: ZAQWDOVEFXKWFO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.47, ALogP 2.75, HBA 6, HBD 2, PSA 93.21, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(F)c1
InChIKey: ITDLGYNNVUOGDE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.27, ALogP 3.69, HBA 3, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)C(OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1
InChIKey: LOYUTPJWBXIAFB-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 415.49, ALogP 5.19, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1
InChIKey: DHMMBOPJUQCCRQ-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 433.51, ALogP 3.5, HBA 8, HBD 1, PSA 111.39, QED 0.42
Compound (SMILES): Cc1nc(S)c(C#N)c(C)c1CCC#N
InChIKey: BVAKKXVQFBBQNU-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 217.3, ALogP 2.32, HBA 4, HBD 1, PSA 60.47, QED 0.77