lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)OC(C)(C)C
InChIKey: HDENPJOMHSTYJA-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 422.6, ALogP 4.63, HBA 9, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): Cn1c(O)c(N=NC(S)=Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: AHYFIPCUISVDBK-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 477.54, ALogP 3.75, HBA 7, HBD 2, PSA 108.85, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)CSc2nccn2-c2ccccc2)cc1
InChIKey: BVTQVXKWNPSFEE-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 308.41, ALogP 4.16, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): N#CC(c1ccc(Cl)cc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1
InChIKey: TVFXRJMEJSHIOO-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.23, ALogP 4.51, HBA 4, HBD 0, PSA 49.15, QED 0.74
Compound (SMILES): Cc1ccc(CC(C(=N)NO)C(=O)Nc2ccc(F)cc2)cc1
InChIKey: UAXQKPDVMDGWGR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.35, ALogP 2.89, HBA 3, HBD 4, PSA 85.21, QED 0.39
Compound (SMILES): Cc1cc(C)c(C#N)c(=N)o1
InChIKey: AWQLIMXWHWWNKQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 148.16, ALogP 1.25, HBA 3, HBD 1, PSA 60.78, QED 0.6
Compound (SMILES): Brc1ccc(CN2CCN(c3ccccn3)CC2)s1
InChIKey: YBLRRRKATMWSKQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.27, ALogP 3.23, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: IFESUGFLSYKWDM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 1.44, HBA 6, HBD 2, PSA 84.71, QED 0.76
Compound (SMILES): Cn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1
InChIKey: IASMHULRBQMJIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.44, ALogP 4.74, HBA 8, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CCN(CC)CCCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: IXEYRYUCJWAXFR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.41, ALogP 2.19, HBA 5, HBD 1, PSA 53.92, QED 0.83
Compound (SMILES): CCC(C)c1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(OC)c2)cc1
InChIKey: CSTFMQDFWXRKGW-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.49, ALogP 3.72, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c([N+](=O)[O-])c1
InChIKey: HOBYWWLYBAMFFW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.36, ALogP 2.7, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(=O)n5ccccc5nc4s3)cc2)nc(C)n1
InChIKey: YFJDBADPDZAJDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.57, ALogP 3.37, HBA 9, HBD 2, PSA 135.42, QED 0.37
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1ccc(C(N)=O)cc1
InChIKey: ZDSQSMNNVVZFFK-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 418.48, ALogP 4.09, HBA 7, HBD 1, PSA 113.37, QED 0.63
Compound (SMILES): COc1ccc(CCNC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1OC
InChIKey: FTQOETJXTINDOG-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 414.89, ALogP 2.9, HBA 5, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)CC1
InChIKey: ZILPGRNSNCBWKH-LGMDPLHJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.45, ALogP 1.83, HBA 7, HBD 1, PSA 105.25, QED 0.43
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)c2cc(C)oc2C)C3=N1
InChIKey: QWBFEJOAXDYIRD-DHGLHQTCSA-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 521.53, ALogP 2.05, HBA 10, HBD 0, PSA 127.95, QED 0.44
Compound (SMILES): CCOC(=O)C1(C(F)(F)F)N=C(c2cccnc2)OC(N2CCCCC2)=N1
InChIKey: LPIWIHWQKBLURN-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 384.36, ALogP 2.52, HBA 7, HBD 0, PSA 76.38, QED 0.75
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3cccc(F)c3)c2cc1OC
InChIKey: JJNMZCKNDACLSN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.44, ALogP 5.55, HBA 5, HBD 0, PSA 49.17, QED 0.37
Compound (SMILES): O=C(O)c1ccccc1NN=C1CCCCC1
InChIKey: WPTNECWJEHGCKG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.28, ALogP 3.12, HBA 3, HBD 2, PSA 61.69, QED 0.79
Compound (SMILES): Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: VKSJZRFESIUMIJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.62, ALogP 2.29, HBA 8, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): Cc1cc2c(cc1C)CSC(c1ccccc1OC(=O)C(C)(C)C)SC2
InChIKey: SBUQLFTZSSHMFG-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 386.58, ALogP 6.43, HBA 4, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): CC(C)c1n[nH]c2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: OFHLATCYEMCERE-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.4, ALogP 3.56, HBA 7, HBD 2, PSA 127.16, QED 0.51
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3ccccc3)nc1-2
InChIKey: ZBBQJWOAWRRPPL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.39, ALogP 3.98, HBA 4, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)NC34CC5CC(CC(C5)C3)C4)c2c1
InChIKey: RSVSXZLYHOHWHX-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 433.53, ALogP 1.2, HBA 7, HBD 1, PSA 106.42, QED 0.73
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: XXDPWZQXXSIJTE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 531.46, ALogP 5.37, HBA 7, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1cccs1
InChIKey: ILZOKRYZRVJBOM-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 336.43, ALogP 3.52, HBA 6, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VGLOKHLAJCEORF-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 427.53, ALogP 1.92, HBA 8, HBD 0, PSA 82.13, QED 0.58
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc([N+](=O)[O-])c1
InChIKey: IPFYTDRKGKCPEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.27, ALogP 3.36, HBA 5, HBD 0, PSA 82.33, QED 0.32
Compound (SMILES): Cc1ccccc1N=C(S)N1CCN(c2ccccc2)CC1
InChIKey: ZPUUQORNKPTHGY-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 311.45, ALogP 3.73, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccccc2-c2ccccc2)c(C)c1
InChIKey: MARBUXQLJNSOOJ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 351.47, ALogP 5.08, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2ccccc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: KIZSRMGHBPTRQI-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.6, ALogP 5.73, HBA 4, HBD 0, PSA 44.34, QED 0.18
Compound (SMILES): CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: QMFYNRVZEQMAHP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 1.5, HBA 4, HBD 0, PSA 74.76, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)CN=C(S)c2cccc(Cl)c2)cc1
InChIKey: STIXZQAZUSMSDC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.87, ALogP 3.76, HBA 3, HBD 1, PSA 46.5, QED 0.52
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCNC(=O)CCS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
InChIKey: APJAMNXFQVWROD-HKWRFOASSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.59, ALogP 3.02, HBA 7, HBD 1, PSA 109.85, QED 0.54
Compound (SMILES): CSc1ccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)cc1.O=C(O)C(=O)O
InChIKey: OWOBASVXGFBRPQ-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.44, ALogP 4.33, HBA 6, HBD 1, PSA 72.99, QED 0.41
Compound (SMILES): COCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: VFLDTXSFANMPNT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP 2.89, HBA 6, HBD 0, PSA 65.97, QED 0.58
Compound (SMILES): CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccccc1O
InChIKey: BIXBOHUVYDCFDK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.41, ALogP 2.56, HBA 5, HBD 1, PSA 69.97, QED 0.94
Compound (SMILES): C=CCN1C(=O)C2(NC(=O)c3ccccc3N2)c2ccccc21
InChIKey: MUOXIYDJUNICBE-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 305.34, ALogP 2.23, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(OC)cc3)c(C)nc2C)cc1
InChIKey: QOHRLGVTKHZANW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.48, ALogP 5, HBA 5, HBD 4, PSA 113.61, QED 0.43
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)c2C)cc1
InChIKey: SPBTVFQSFKRVMN-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 444.92, ALogP 4.34, HBA 7, HBD 1, PSA 107.88, QED 0.41
Compound (SMILES): CCn1c(SCC(=O)NCc2ccco2)nc2ccccc2c1=O
InChIKey: HNPAYAANQHVRBS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.41, ALogP 2.42, HBA 6, HBD 1, PSA 77.13, QED 0.55
Compound (SMILES): Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1
InChIKey: NHANVDOREAKGGW-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 401.45, ALogP 1.97, HBA 7, HBD 1, PSA 118.29, QED 0.71
Compound (SMILES): COc1ccc(-c2ccnc3c(C(=O)O)cnn23)cc1
InChIKey: MFLRCDKBPXHRHW-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 269.26, ALogP 2.1, HBA 5, HBD 1, PSA 76.72, QED 0.79
Compound (SMILES): CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O
InChIKey: QAEGDMZMQDRYHD-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 356.47, ALogP 2.91, HBA 5, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): COc1cccc(C(=O)NN2c3ccccc3CCc3ccccc32)c1
InChIKey: DVHRTOBMYARQBH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.41, ALogP 4.28, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): NC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21
InChIKey: PNAGZOHUYOJFOI-TVFCKZIOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.38, ALogP 1.7, HBA 4, HBD 1, PSA 83.71, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)OCO3)CC2
InChIKey: WPOXCOWNWBQQCW-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.41, ALogP 2.43, HBA 6, HBD 1, PSA 69.26, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc1
InChIKey: HGELDLDGSSHHEN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of AT1 receptor
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 447.49, ALogP 2.19, HBA 9, HBD 0, PSA 119.67, QED 0.3
Compound (SMILES): CC(=O)c1cccc(NC(S)=NCCc2ccc(Cl)cc2)c1
InChIKey: RKHVRAPYRZQLEI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.86, ALogP 4.48, HBA 2, HBD 2, PSA 41.46, QED 0.37
Compound (SMILES): Cc1ccccc1-c1noc(N)c1C#N
InChIKey: MKMUSRBILMAWNJ-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 199.21, ALogP 2.1, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): CCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCC)cc1NC(=O)c1cccs1
InChIKey: LLEWVPGBBIIHOY-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 503.6, ALogP 4.56, HBA 7, HBD 3, PSA 122.83, QED 0.37
Compound (SMILES): CCOc1cc(CNc2ncc(-c3ccc(OC)cc3)n2C)ccc1O.O=C(O)C(=O)O
InChIKey: GMKPOIBTEKDRPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.42, ALogP 3.81, HBA 6, HBD 2, PSA 68.54, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)cc1
InChIKey: JLCUXRSBOSYBJY-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 281.36, ALogP 3.76, HBA 4, HBD 0, PSA 53.06, QED 0.84
Compound (SMILES): COC(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC)c1C
InChIKey: QZEKXKIIPAEIKU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.47, ALogP 4.51, HBA 7, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: UKAUPWVVVABNBV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.46, ALogP 4.48, HBA 4, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1C1CCCCC1
InChIKey: WXGPATLNQUUVPE-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 359.5, ALogP 3.21, HBA 4, HBD 0, PSA 45.55, QED 0.46
Compound (SMILES): CC1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1
InChIKey: OHVAWMZECDBXHZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.52, ALogP 4.53, HBA 7, HBD 1, PSA 91.81, QED 0.62
Compound (SMILES): O=C(C1CC(c2ccccc2O)=NO1)N1CCC2(CC1)OCCO2
InChIKey: REUUOPKFHTYDCV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.36, ALogP 1.25, HBA 6, HBD 1, PSA 80.59, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2OC(=O)C(Cl)=C2Cl)cc1
InChIKey: IIJAWRLWQXPRNM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.17, ALogP 1.85, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)cs1
InChIKey: NGPGFDWKVKELTD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  2880 nM (pChEMBL 5.540999889373779)
Descriptors: MW 394.42, ALogP 4.08, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccc(Sc2ccc(O)cc2)cc1
InChIKey: QBSQUMNFLQGRAU-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 336.41, ALogP 5.07, HBA 4, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc1
InChIKey: STVIRZLKIYANMZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.28, ALogP 4.99, HBA 6, HBD 0, PSA 87.38, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)CN=C(N=C(S)N(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: JQFAJWWVEYHTFZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.66, ALogP 6.3, HBA 3, HBD 1, PSA 62.1, QED 0.19
Compound (SMILES): CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(C)o2)C(C#N)=C(N)O1
InChIKey: YOMIVSSAKMGEQS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.37, ALogP 2.17, HBA 8, HBD 1, PSA 124.78, QED 0.77
Compound (SMILES): C/C(=C\C(=O)N1CCc2ccccc21)C(=O)O
InChIKey: VBVBSQJDYKXGNH-CMDGGOBGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 231.25, ALogP 1.61, HBA 2, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): CN(C(=O)COC(=O)c1cnc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIKey: ZSWHVZIXAQVTOQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.24, ALogP 1.19, HBA 6, HBD 0, PSA 93.64, QED 0.57
Compound (SMILES): Nc1nc(-c2cccc(F)c2)cs1
InChIKey: XBHHILITQUEDDC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.23, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: ZAEFAHZAYHJHLE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 2.35, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCO)C1c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: MNFPNXWAZVNAEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  41500 nM (pChEMBL 4.381999969482422)
Descriptors: MW 495.17, ALogP 4.17, HBA 4, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): O=C1C(Cl)=C(NCc2cccnc2)C(=O)c2ccccc21
InChIKey: ZTXDNERBBRUWDG-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.73, ALogP 2.7, HBA 4, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1C1CCCC1
InChIKey: LYUDETFAUMNHNI-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 345.47, ALogP 2.82, HBA 4, HBD 0, PSA 45.55, QED 0.47
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(-c3ccc(F)cc3)nc21
InChIKey: ATRJAQVYBJKZJK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.4, ALogP 3.7, HBA 6, HBD 0, PSA 70.03, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2-n2cccc2)c(Cl)c1
InChIKey: NXZSZUKFADVJLS-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 316.81, ALogP 4.75, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): Cn1nccc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: VMVWJZGNXDYUGV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.36, ALogP 2.48, HBA 5, HBD 1, PSA 70.71, QED 0.92
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: HJJMOBJKJOCSGF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.48, ALogP 3.7, HBA 6, HBD 0, PSA 71.06, QED 0.49
Compound (SMILES): Cc1nn(CCO)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: UNYSRPRQSLOJNF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.33, ALogP 3.48, HBA 5, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cc(=O)n2c3c(sc2n1)C(=O)N(Cc1ccccc1)C3=O
InChIKey: ZSUGPYWFYLBHLZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.35, ALogP 1.86, HBA 6, HBD 0, PSA 71.75, QED 0.67
Compound (SMILES): Cc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1
InChIKey: IGBSDTCRJZLBPU-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 318.43, ALogP 3.91, HBA 7, HBD 3, PSA 84.06, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: DNXSJPNYIICTIO-RMKNXTFCSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 459.54, ALogP 3.1, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1ccc(Cl)cc1Cl.Cl
InChIKey: LEPHVCCXQAWUKJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.36, ALogP 4, HBA 5, HBD 1, PSA 42.96, QED 0.62
Compound (SMILES): O=P(Nc1ccccc1Cl)(c1ccccc1)c1nc2c(s1)CCCC2
InChIKey: FQBACXNFVMYYKB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5950 nM (pChEMBL 5.224999904632568)
Descriptors: MW 388.86, ALogP 5.02, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): ClCc1nc2ccccc2n1Cc1ccccc1
InChIKey: AIEZSIAPQGBFRC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.74, ALogP 3.82, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIKey: QMNCJYIXYSNTKF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.57, ALogP 5.49, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c(OC)c1
InChIKey: UAVPJBYBBBZXSU-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 475.52, ALogP 2.19, HBA 8, HBD 1, PSA 120.08, QED 0.58
Compound (SMILES): O=C(NCc1ccccn1)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIKey: FSJPSLIOECIKOS-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 350.21, ALogP 3.2, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): Cc1nc2oc3ccc(F)cc3c(=O)c2cc1C(=O)NC(C)(C)C
InChIKey: LENJMGNMKSEHTD-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 328.34, ALogP 3.32, HBA 4, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)CC1
InChIKey: BPVYOBXSDBFPHX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.57, ALogP 2.47, HBA 8, HBD 1, PSA 105.58, QED 0.5