lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CO)Oc1cc(NC(=O)c2cccc(OC)c2)c2ncn(C(C)C)c2c1
InChIKey: LWMUDICSDMKLIO-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 397.48, ALogP 4.03, HBA 6, HBD 2, PSA 85.61, QED 0.6
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2nc1Cc1cccc(OC)c1)c1cccc(C)c1
InChIKey: VFYVJRXRQMDIOK-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 457.6, ALogP 5.68, HBA 5, HBD 0, PSA 55.32, QED 0.32
Compound (SMILES): COc1cccc(CNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)c1OC
InChIKey: QGRJMQAAUABQON-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 458.54, ALogP 3.21, HBA 7, HBD 1, PSA 107.73, QED 0.52
Compound (SMILES): Cc1ccc(Cc2nc3ccccc3nc2SCC(=O)NCCC(C)C)cc1
InChIKey: LKCIYUNHLKMYIY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 393.56, ALogP 4.78, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3[nH]nc(C)c3c(=N)n2-c2ccc(C)cc2)cc1
InChIKey: QXLXJUCQWUKNEC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.55, ALogP 4.14, HBA 6, HBD 3, PSA 99.45, QED 0.31
Compound (SMILES): Cc1ccccc1-c1[nH]c(C(=O)NCC2CCCO2)cc2c3ccccc3nc1-2
InChIKey: WEXUTYRSGLZPOA-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 385.47, ALogP 4.55, HBA 3, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2c(F)cccc2F)cc1
InChIKey: LGFGVEORMFFFLX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.41, ALogP 5.61, HBA 4, HBD 2, PSA 80.57, QED 0.41
Compound (SMILES): Cc1c(C(=O)NCc2ccc(OC(C)C)cc2)sc2ncnc(N(C)C3CCCCC3)c12
InChIKey: MKQMMLFMLZIDDT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.62, ALogP 5.49, HBA 6, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): CC(C)CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: YNIBBMVQLONSJS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccc(OC)cc3)c2n1
InChIKey: AFHWZVROVCEBMQ-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.41, ALogP 3.42, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: WBAGPOINCJTARW-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 469.61, ALogP 5.49, HBA 5, HBD 1, PSA 92.51, QED 0.4
Compound (SMILES): CCCCC(CC)CNC(=O)c1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: FUASAORCZKVDQF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.57, ALogP 3.7, HBA 6, HBD 2, PSA 102.42, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1/C=N\N=C1c2ccccc2-c2ccccc21
InChIKey: AMULTEKXIYUBCP-XKZIYDEJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.36, ALogP 4.24, HBA 3, HBD 1, PSA 62.02, QED 0.45
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: YNTMJKZTGPMHGY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.44, ALogP 3.17, HBA 7, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1cc(C)ccc1C)n2C1CC1
InChIKey: JRENTISILWIKMN-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 409.51, ALogP 4.13, HBA 7, HBD 0, PSA 74.08, QED 0.36
Compound (SMILES): CCOc1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2cccc(F)c2)cc1
InChIKey: UAJABHSREIUHFZ-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 419.48, ALogP 5.43, HBA 4, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CCCN(c2ncnc3onc(C)c23)C1
InChIKey: SIZLSGNBOUAQRD-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 401.85, ALogP 3.44, HBA 7, HBD 1, PSA 93.38, QED 0.72
Compound (SMILES): c1cncc(-c2cncnc2NCc2cccs2)c1
InChIKey: XJVSEMMVEHKTFV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.35, ALogP 3.21, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)s1
InChIKey: ZGDRTQUBWALDIC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 402.39, ALogP 2.49, HBA 9, HBD 1, PSA 137.46, QED 0.36
Compound (SMILES): COc1ccc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: AWOOPFFMOZQUSA-SAPNQHFASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 449.47, ALogP 4.74, HBA 7, HBD 1, PSA 105.3, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1
InChIKey: JTOPPXPJVKFGSW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc(N3CCN(c4ccc5nc(-c6ccncc6)n(CCN6CCCCC6)c5c4)CC3)n2)cc1
InChIKey: JYWGDFUPWFTBHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 563.78, ALogP 6.34, HBA 8, HBD 0, PSA 53.32, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3ccc(F)cc3)c2N)cc1
InChIKey: HWMWSQBQCFXKER-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 510.61, ALogP 5.9, HBA 7, HBD 2, PSA 98.49, QED 0.3
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3ccc(C)c(Cl)c3)c(C)o2)c1
InChIKey: FCBDJBJFJOGMDH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.93, ALogP 4.17, HBA 6, HBD 1, PSA 98.5, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(Cc1ccc(O)c(Cl)c1)Cc1ccc(O)c(Cl)c1
InChIKey: XRJQDZXKLCOTGV-DOFZRALJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 584.63, ALogP 10.08, HBA 3, HBD 2, PSA 60.77, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1
InChIKey: HAYAWZCGPORFKJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.03, ALogP 5.12, HBA 6, HBD 2, PSA 109.77, QED 0.43
Compound (SMILES): CC(C)(O)c1cc2ccc(C#Cc3ccsc3)cc2c(=O)o1
InChIKey: OPZVXHKGDPCTDW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 9402 nM (pChEMBL 5.03000020980835)
Descriptors: MW 310.37, ALogP 3.48, HBA 4, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)C12.O=C(O)/C=C\C(=O)O
InChIKey: PBZRRADJWNBPNY-NWMKAKDRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)cc1
InChIKey: LKJFPLOIFSLIFL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.52, ALogP 4.04, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCN3CCOCC3)c2n1
InChIKey: ZBGWPYXDYZQNES-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.51, ALogP 1.97, HBA 8, HBD 0, PSA 68.54, QED 0.64
Compound (SMILES): CCCN(CCC)CC(O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21
InChIKey: RJUZGKGVRANSDL-CCEZHUSRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 418.58, ALogP 5.33, HBA 4, HBD 1, PSA 45.47, QED 0.34
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cccc(NC(=O)c2nsc3ccccc23)c1
InChIKey: PNIDOWVJXVQLIT-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 431.52, ALogP 4.88, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CC(C)n1ncc2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc(C3CC3)nc21
InChIKey: PCGVSZRRVBOKJA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 399.48, ALogP 2.79, HBA 6, HBD 2, PSA 119.97, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1[N+](=O)[O-]
InChIKey: BJXKJERDIGGXCR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.42, ALogP 4.16, HBA 6, HBD 1, PSA 107.13, QED 0.4
Compound (SMILES): COC(C)C(O)(C(=O)OC1=CCN2CC[C@H](O)[C@H]12)C(C)C
InChIKey: SYBDAXBOJJGQCQ-MLSPROAXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.37, ALogP 0.28, HBA 6, HBD 2, PSA 79.23, QED 0.71
Compound (SMILES): Cc1nnc(SCc2ccccc2Cl)c2cc3sccc3n12
InChIKey: NCHOUCRBVQNWFF-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 345.88, ALogP 5.2, HBA 5, HBD 0, PSA 30.19, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(-c2nc(-c3ccco3)no2)cc1[N+](=O)[O-]
InChIKey: DCORZZFWHZJOFM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.33, ALogP 3.75, HBA 7, HBD 0, PSA 98.44, QED 0.5
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2cccc(F)c2)nc2cncnc21
InChIKey: UPFWFCUEEXAGJU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.39, ALogP 3.24, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): COc1ccc2ncc3c(-c4ccc(C)c(C)c4)nn(CC(=O)Nc4ccccc4)c3c2c1
InChIKey: YFQSILGEVCPFFD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.52, ALogP 5.52, HBA 5, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): Cc1cccc(N(Cc2cc(O)nc3ccccc23)C(=O)CCl)c1
InChIKey: OHJAABPTLPKFBQ-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 340.81, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CC(OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc21
InChIKey: JJHQLOVQABNULO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.34, ALogP 2.73, HBA 5, HBD 0, PSA 89.75, QED 0.48
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2F)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: ABRJCFLYQFDVGE-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 451.54, ALogP 3.56, HBA 6, HBD 1, PSA 57.94, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1cc(C)cc(C)c1
InChIKey: WISLRFZUPMSSOQ-JVCXMKTPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.52, ALogP 3.83, HBA 8, HBD 0, PSA 108.17, QED 0.27
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cc2cc(Cl)ccc2oc1=O)c1ccc(C)cc1
InChIKey: ZBRXEBDSNUEGTG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.86, ALogP 4.18, HBA 5, HBD 1, PSA 85.61, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc(-c2ccc(Br)cc2)ns1
InChIKey: ZAMUXFVCTSTQGU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.26, ALogP 4.53, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC(C)c1ccc(C2=CC(c3cccc(Cl)c3)n3ncnc3N2)cc1
InChIKey: AANZDOQGIADGLK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.85, ALogP 5.11, HBA 4, HBD 1, PSA 42.74, QED 0.71
Compound (SMILES): Cc1ccccc1OCCCCn1c(C2CC(=O)N(c3ccccc3Cl)C2)nc2ccccc21
InChIKey: IXWJXOHTPMFDAH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 474, ALogP 6.38, HBA 4, HBD 0, PSA 47.36, QED 0.28
Compound (SMILES): COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(OC(C)=O)c(Cl)c(C)c1C(=O)O2
InChIKey: RDBVNNMYIBVCEP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.25, ALogP 4.66, HBA 8, HBD 0, PSA 97.36, QED 0.49
Compound (SMILES): CC(NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)c1ccccc1
InChIKey: WGWWXQIUMHNTEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.53, ALogP 2.95, HBA 6, HBD 2, PSA 110.41, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1F)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: UNPWARGMHVSBKC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.3, ALogP 4.93, HBA 3, HBD 2, PSA 74.85, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccs2)cc(OC)c1OC
InChIKey: HHSILLUWBYCFJF-VOTSOKGWSA-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 304.37, ALogP 3.67, HBA 5, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): Cc1ccc(-c2csc(-c3c(N)c(C(=O)c4ccc5c(c4)OCO5)n4ccccc34)n2)cc1
InChIKey: JMKTWZQGLJFXAG-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 453.52, ALogP 5.58, HBA 7, HBD 1, PSA 78.85, QED 0.36
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCN(c3cc(Cl)ccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: NPLKYZDPLXZMOC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.01, ALogP 3.06, HBA 7, HBD 1, PSA 79.16, QED 0.46
Compound (SMILES): c1cncc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
InChIKey: HYGHWJDOWZXABZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 2.44, HBA 6, HBD 1, PSA 63.17, QED 0.77
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCC4)nn3)cc2)cc1
InChIKey: FBNCOUYTGQCJAR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.54, ALogP 4.14, HBA 6, HBD 1, PSA 92.26, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: CVVXOVKJCDRKPP-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.35, ALogP 1.92, HBA 3, HBD 0, PSA 36.44, QED 0.77
Compound (SMILES): COc1ccc2nc(SCC(=O)c3c(C)[nH]c4ccccc34)nc(C)c2c1
InChIKey: VCSVJKZBZHYBKO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 4.71, HBA 5, HBD 1, PSA 67.87, QED 0.31
Compound (SMILES): COc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)c1
InChIKey: VJUSTECUODBCGF-YBFXNURJSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 2.55, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CC(C)(C)CN(C)C)c2n1
InChIKey: FHICUNUYPYMYTN-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 428.58, ALogP 5, HBA 6, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1Br
InChIKey: UECHUVBNGULLLF-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6218 nM (pChEMBL 5.210000038146973)
Descriptors: MW 539.43, ALogP 3, HBA 5, HBD 1, PSA 112.06, QED 0.53
Compound (SMILES): COc1cc(/C=C/CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)ccc1O
InChIKey: YYXREBRYNQVUEK-SNAWJCMRSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 436.55, ALogP 4.19, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): COc1cccc(Cc2nc3ccccc3nc2SCC(=O)N2CCCc3ccccc32)c1
InChIKey: NDPRPARBMXAYCV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 455.58, ALogP 5.3, HBA 5, HBD 0, PSA 55.32, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1
InChIKey: JXUOLVPYPQKQCI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.34, ALogP 1.87, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): COc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC
InChIKey: FJONZUCALPATSD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.43, ALogP 2.97, HBA 8, HBD 0, PSA 87.86, QED 0.49
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: UTIUZAAAOJEBNF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.87, ALogP 3.23, HBA 6, HBD 1, PSA 76.34, QED 0.65
Compound (SMILES): Cc1ccc2cc(CNC(C)C)c(O)nc2c1
InChIKey: QSDIWKWNRRZOBI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 230.31, ALogP 2.75, HBA 3, HBD 2, PSA 45.15, QED 0.85
Compound (SMILES): CCCc1c(O)oc2nnc(C)c-2c1C
InChIKey: VHEAMOSNUXAWFI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.24, ALogP 2.45, HBA 4, HBD 1, PSA 59.15, QED 0.82
Compound (SMILES): CC1=CC(C)(C)N=C(Nc2ccc(C)cc2)S1
InChIKey: DOPQIXFYZWGPJF-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 246.38, ALogP 4.19, HBA 3, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): Cl.c1ccc(CNc2ccc3c(c2)ncn3C2CCCCC2)nc1
InChIKey: VKFIIEQHKBUIRC-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 306.41, ALogP 4.55, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): O=C(c1cnn(-c2ccccc2)c1)c1ccc2ccccc2c1O
InChIKey: LCLHJCSRXDMWDP-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.34, ALogP 3.96, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/Nc1ccc(CN2CCOCC2)cc1
InChIKey: XPPNZOBEJLLGSI-XSFVSMFZSA-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 420.47, ALogP 2.09, HBA 6, HBD 2, PSA 90.98, QED 0.55
Compound (SMILES): O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(Cl)cc1)NC1CCCCC1
InChIKey: KTHSMSBHFARDTP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.89, ALogP 3.14, HBA 4, HBD 2, PSA 91.65, QED 0.72
Compound (SMILES): COc1ccc(CNC2=Nc3ccccc3CS2)cc1
InChIKey: XJVPNXKEWSFGSO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.38, ALogP 3.72, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/N3CCN(C(=O)c4ccco4)CC3)C(=O)NC2=S)c1
InChIKey: MRFXQGMQWKPFLZ-DTQAZKPQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.48, ALogP 1.68, HBA 6, HBD 1, PSA 86.1, QED 0.46
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3ccccc3O)ccc21
InChIKey: NCPGCIWQFAKYKF-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 345.4, ALogP 4.35, HBA 5, HBD 2, PSA 59.31, QED 0.56
Compound (SMILES): O=C(CSc1nncs1)Nc1ccc2c(c1)OCCO2
InChIKey: HYRIUDWVAUBTLD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.37, ALogP 2.04, HBA 7, HBD 1, PSA 73.34, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1
InChIKey: KKTFFPJFLJNMLG-VAWYXSNFSA-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 415.51, ALogP 4.78, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CN(CCCOc1ccccc1F)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: QRMKNAHVZUNQBR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.35, ALogP 3.73, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCCCN(CC)CCCN=C(S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: WIDYBWZVNBWWJA-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 429.63, ALogP 4.33, HBA 5, HBD 2, PSA 62.52, QED 0.27
Compound (SMILES): O=C(Nc1cc(Sc2ccccn2)cc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIKey: FXWYVUODAMIQCS-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 385.83, ALogP 5.05, HBA 5, HBD 1, PSA 85.13, QED 0.49
Compound (SMILES): CCOC(=O)Cn1nc(/C=C/c2ccc(C)cc2)ccc1=O
InChIKey: RZWWUFUOJHRDBP-CMDGGOBGSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.34, ALogP 2.29, HBA 5, HBD 0, PSA 61.19, QED 0.79