lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1SC(N/N=C/c2c[nH]c3ccc(OCc4ccccc4)cc23)=NC1=O)Nc1ccccc1
InChIKey: QKDWYGMBHIGSLG-MUFRIFMGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.58, ALogP 4.7, HBA 6, HBD 3, PSA 107.94, QED 0.24
Compound (SMILES): COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1
InChIKey: OMFMROYPCSSRPV-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.33, ALogP 4.58, HBA 4, HBD 0, PSA 58.52, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O
InChIKey: XJJCRRLPKZYMOX-WOJGMQOQSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 339.36, ALogP 1.69, HBA 7, HBD 2, PSA 101.63, QED 0.53
Compound (SMILES): CC1=CCC(/C=N\Nc2n[nH]c3c4ccccc4nc-3n2)CC1
InChIKey: NMZCGOGXNZVOBY-ZDLGFXPLSA-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 306.37, ALogP 3.6, HBA 5, HBD 2, PSA 78.85, QED 0.44
Compound (SMILES): COc1ccc(N(/N=C2\Sc3ccccc3C2=O)C(C)=O)cc1
InChIKey: CCNNPZAKZZUNBG-ZCXUNETKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.38, ALogP 3.35, HBA 5, HBD 0, PSA 58.97, QED 0.81
Compound (SMILES): O=C1CN(c2cc(Cl)cc(Cl)c2)C(=O)CN1/N=C/c1cccnc1
InChIKey: BANGKJLPWMUBFY-DNTJNYDQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.2, ALogP 2.6, HBA 4, HBD 0, PSA 65.87, QED 0.79
Compound (SMILES): COC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: SXRBATFGAUNDNA-ZVBGSRNCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.24, ALogP 4.69, HBA 4, HBD 1, PSA 55.62, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc2c(c1)OCO2
InChIKey: NJYGRFRKBOTJHP-CIAFOILYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.36, ALogP 3.43, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(OC)cc1)c1csc(Nc2ccccc2)n1
InChIKey: BOXGEERGDBWEHW-MOHJPFBDSA-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 396.47, ALogP 4.27, HBA 8, HBD 2, PSA 84.84, QED 0.34
Compound (SMILES): COc1ccc(C2CC(=O)C=C(NNS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIKey: GDQWPEOTXRJNRV-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 386.47, ALogP 2.82, HBA 5, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccc(Br)cc2)n1
InChIKey: CKCGYGMBVJZSSU-WSDLNYQXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.3, ALogP 4.88, HBA 5, HBD 1, PSA 59.4, QED 0.46
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: JSTBBLDUEFOWTR-AFUMVMLFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 447.45, ALogP 3.96, HBA 7, HBD 1, PSA 120.13, QED 0.18
Compound (SMILES): Cc1ccc(/N=C/c2cc(C)n(C3CCCC3)c2C)cc1
InChIKey: DTNTWSHEBRXBJT-DEDYPNTBSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 280.42, ALogP 5.28, HBA 2, HBD 0, PSA 17.29, QED 0.68
Compound (SMILES): C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1
InChIKey: PJYMQECIADKBSP-YZSQISJMSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.01, ALogP 4.72, HBA 8, HBD 2, PSA 126.17, QED 0.25
Compound (SMILES): COc1ccc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)cc1
InChIKey: ROFNJSNSRYEUCK-HNENSFHCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 3.31, HBA 5, HBD 0, PSA 52.82, QED 0.73
Compound (SMILES): COc1ccc(/N=C2\SC(C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIKey: CMAOJFPDXIRJKX-GYHWCHFESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 59600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 443.53, ALogP 2.76, HBA 7, HBD 1, PSA 103.45, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(OC(F)(F)C(F)F)c2)c(OC)c1OC
InChIKey: MOQILLQGQKEZJH-YSURURNPSA-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 430.35, ALogP 3.71, HBA 6, HBD 1, PSA 78.38, QED 0.37
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)cc1
InChIKey: BZHZTZRYAZXIEW-LFVJCYFKSA-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 424.5, ALogP 4.07, HBA 6, HBD 1, PSA 97.07, QED 0.39
Compound (SMILES): CC/C(C)=N/N1C(=O)c2ccccc2NC1(C)CC
InChIKey: DLJSKNGWXBCOQL-GZTJUZNOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.35, ALogP 3.47, HBA 3, HBD 1, PSA 44.7, QED 0.84
Compound (SMILES): COc1cc(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1O
InChIKey: VOIXUJQSPVUIPB-XHLNEMQHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.59, ALogP 3.65, HBA 6, HBD 2, PSA 77.4, QED 0.37
Compound (SMILES): CC1=CCC(C(=O)O)(C(=O)N/N=C/c2cccs2)C(c2ccccc2)C1
InChIKey: MFVVVPWIGDPINW-FYJGNVAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 3.79, HBA 4, HBD 2, PSA 78.76, QED 0.36
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Sc2cccc3cccnc23)o1
InChIKey: QFLYNZHDPSNOJV-OGLMXYFKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.52, ALogP 5.83, HBA 5, HBD 1, PSA 67.49, QED 0.27
Compound (SMILES): O=C(N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1)c1ccc(Cl)cc1
InChIKey: VPHGVZNVGCNSQR-CVKSISIWSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.88, ALogP 5.23, HBA 4, HBD 1, PSA 63.58, QED 0.35
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/OC[C@@H](O)COCc2ccco2)cc1
InChIKey: UTAAUBLRMDMKOL-FYEOWLQKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 579.65, ALogP 5.03, HBA 10, HBD 1, PSA 118.18, QED 0.11
Compound (SMILES): CC/N=C1\S/C(=C\c2cn(C(C)=O)nc2-c2ccccc2)C(=O)N1CC
InChIKey: FHVOWLZADYKQMF-CMLHKUKGSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.46, ALogP 3.52, HBA 6, HBD 0, PSA 67.56, QED 0.77
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)C(=O)Nc1ccccc1C
InChIKey: WEWWHTMQBWVZKB-LPYMAVHISA-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 353.38, ALogP 1.85, HBA 5, HBD 3, PSA 112.55, QED 0.43
Compound (SMILES): CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: DZBKJYTXSRTVAA-OEAKJJBVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.98, ALogP 3.33, HBA 5, HBD 1, PSA 47.94, QED 0.43
Compound (SMILES): C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(Cl)cc1Cl
InChIKey: DCDBZQCFKRGKQV-GRSHGNNSSA-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 310.18, ALogP 4.2, HBA 4, HBD 0, PSA 47.37, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1C2CCCCC21
InChIKey: ARSZCKFGFCEFGU-LZYBPNLTSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.32, ALogP 2.19, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccs2)c2cccc3cccnc23)cc1
InChIKey: AMXYDRMRDOLNCY-MYYYXRDXSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 464.57, ALogP 3.95, HBA 6, HBD 1, PSA 91.73, QED 0.33
Compound (SMILES): C/C(=N\O)c1sc(-c2ccccc2)nc1C
InChIKey: MQISPQROQJHEJE-NTEUORMPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 232.31, ALogP 3.32, HBA 4, HBD 1, PSA 45.48, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1cccs1
InChIKey: AOFKPIBGMYTJGH-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.33, ALogP 3.46, HBA 4, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2c2ccccc2)cc1
InChIKey: VRAPIPWTLGNSLM-LQEKTIAZSA-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 522.63, ALogP 6.78, HBA 6, HBD 0, PSA 58.89, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: IYPQWYJDTBFOEO-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.37, ALogP 2.48, HBA 6, HBD 3, PSA 133.93, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc(OC(F)F)cc1)c1ccc(Br)cc1
InChIKey: FWVMGSKQRKXDIW-DJKKODMXSA-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 369.17, ALogP 3.81, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): O=C(CCc1ccccc1O)N/N=C/c1ccc(Sc2cccc3cccnc23)o1
InChIKey: MEMJQWACUZPANO-MFKUBSTISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.49, ALogP 4.77, HBA 6, HBD 2, PSA 87.72, QED 0.33
Compound (SMILES): O=C1CCCC(O)=C1/C=N/c1ccc(O)cc1
InChIKey: OBPBKQGGSVBDGX-RIYZIHGNSA-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  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 231.25, ALogP 2.66, HBA 4, HBD 2, PSA 69.89, QED 0.77
Compound (SMILES): CCOc1cc(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)ccc1OCC(=O)N1CCOCC1
InChIKey: LCNQEXURBMKXNL-MZJWZYIUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.54, ALogP 3.66, HBA 6, HBD 2, PSA 84.42, QED 0.32
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12
InChIKey: ZHHXUQSENKRQJS-CJLVFECKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.46, ALogP 4.54, HBA 6, HBD 1, PSA 106.07, QED 0.29
Compound (SMILES): Brc1ccc2[nH]cc(/C=N/N3CCCCC3)c2c1
InChIKey: SPJKYQWYTRAVJI-LICLKQGHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.21, ALogP 3.75, HBA 2, HBD 1, PSA 31.39, QED 0.84
Compound (SMILES): CCOc1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1
InChIKey: UJMMOEGMALBIIP-VAWYXSNFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.39, ALogP 4.96, HBA 5, HBD 1, PSA 81.47, QED 0.28
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c(OC)c1OC
InChIKey: LFYQIAQFLBBJIB-OPEKNORGSA-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 448.4, ALogP 3.68, HBA 7, HBD 1, PSA 86.97, QED 0.44
Compound (SMILES): C/C(=N\CCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: BJLXJLTXJWGSQC-OKCVXOCRSA-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 470.49, ALogP 6.34, HBA 4, HBD 2, PSA 74.68, QED 0.41
Compound (SMILES): COc1ccc(/C=N/n2cnc3c4cc(C)ccc4nc-3c2O)cc1CN1CCCC1
InChIKey: WBXSGEAQERKEAB-LGJNPRDNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.5, ALogP 4.04, HBA 7, HBD 1, PSA 75.77, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CSc1nc2ccccc2s1
InChIKey: MRXBGFJPRIUPTD-ZMOGYAJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.55, ALogP 4.76, HBA 7, HBD 1, PSA 76.47, QED 0.26
Compound (SMILES): C=CCn1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: WPBYXCPKBXBZSV-YSMPRRRNSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.45, ALogP 5.49, HBA 4, HBD 1, PSA 59.53, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)CSCc1ccccc1Br)c1cccc([N+](=O)[O-])c1
InChIKey: RKFMSVAVRCLQON-XDHOZWIPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.3, ALogP 4.13, HBA 5, HBD 1, PSA 84.6, QED 0.41
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccco1
InChIKey: FAGJHGPKZZNRMU-VCHYOVAHSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.76, ALogP 3.19, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(N/N=C/c2ccc(N3CCOCC3)s2)c1
InChIKey: GPRVDBNZTWBIJR-UFFVCSGVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.83, ALogP 4.7, HBA 5, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: JKGISZAAMTYVNE-KGENOOAVSA-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 370.43, ALogP 2.99, HBA 6, HBD 2, PSA 96.59, QED 0.49
Compound (SMILES): COc1ccc(/C(C)=N\Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIKey: SRVFSZDFOMUFHD-NVJOKUIPSA-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 450.85, ALogP 5.67, HBA 6, HBD 1, PSA 68.63, QED 0.39
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C/c2ccc(C(=O)N3[C@H](c4ccc(C)cc4)[C@@H](C)CC[C@H]3C(=O)OC)cc2)[C@@H](CO)O1
InChIKey: QLADREMRYAWKAH-WABAOXJQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 546.66, ALogP 4.76, HBA 7, HBD 1, PSA 97.66, QED 0.21
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
InChIKey: WNJVJGJCDUQKHZ-LPYMAVHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 384.39, ALogP 2.61, HBA 7, HBD 1, PSA 87.61, QED 0.63
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: NLEDPRHIQSRERF-CIAFOILYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.23, ALogP 5.02, HBA 4, HBD 1, PSA 42.21, QED 0.53
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(O)c1
InChIKey: VODVJMAXABFWMF-JJIBRWJFSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.54, ALogP 3.7, HBA 5, HBD 1, PSA 42.31, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(O)c1
InChIKey: QVTXXDKOBLBANO-ZXVVBBHZSA-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 416.57, ALogP 4.54, HBA 5, HBD 1, PSA 42.31, QED 0.57
Compound (SMILES): COc1ccc(/C=N/Nc2ccccn2)c(OC)c1OC
InChIKey: ZFSCKBHLUILGCT-LICLKQGHSA-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 287.32, ALogP 2.55, HBA 6, HBD 1, PSA 64.97, QED 0.65
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OCC)cc3)nnn2-c2nonc2N)cc1
InChIKey: PGMUBVHBLVNEIH-AFUMVMLFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.5, ALogP 2.85, HBA 11, HBD 2, PSA 155.57, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C1\CCc2ccccc21
InChIKey: YHFOOEZWVLLHPT-DTQAZKPQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 267.29, ALogP 3.36, HBA 4, HBD 1, PSA 67.53, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccccc2)c1)c1ccccc1
InChIKey: NLZPQJKGVNXTCV-WZGDJCGDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.46, ALogP 4.68, HBA 4, HBD 2, PSA 65.85, QED 0.49
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1
InChIKey: CUGCGTYXPCRTLR-LPYMAVHISA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.4, ALogP 4.31, HBA 6, HBD 3, PSA 116.86, QED 0.33
Compound (SMILES): CCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: NVUYZWVSOBOUGG-LHLOQNFPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.45, ALogP 2.37, HBA 8, HBD 0, PSA 107.92, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1
InChIKey: YFOVEISVNOPWGC-ODCIPOBUSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.79, ALogP 3.9, HBA 4, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: CRJFWRSAYKAHLI-ZVHZXABRSA-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 411.49, ALogP 4.5, HBA 7, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)sc(/C=N/Nc2ccccc2)c1-c1ccccc1Cl
InChIKey: IDDQIYZGJMLTCJ-OAMFTAOGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.98, ALogP 5.91, HBA 6, HBD 1, PSA 66.29, QED 0.2
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSC1=NCCS1
InChIKey: WHDRZXOPRHXSMY-DNTJNYDQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.52, ALogP 1.34, HBA 13, HBD 2, PSA 158.7, QED 0.39
Compound (SMILES): CCCN1C(=O)/C(=C/c2cc(C)n(C)c2C)S/C1=N/c1ccc(OCC)cc1
InChIKey: PCTLXVJKLCJZFI-JHHKTYBCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.54, ALogP 5.05, HBA 5, HBD 0, PSA 46.83, QED 0.64
Compound (SMILES): COC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccccc2)cc1
InChIKey: SQWPJDBFKJYHQL-NJNXFGOHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.42, ALogP 4.47, HBA 3, HBD 1, PSA 71, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1c[nH]c2ccccc12
InChIKey: OMUNCMNLGJWBIB-WKULSOCRSA-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 445.48, ALogP 5.53, HBA 5, HBD 2, PSA 88.21, QED 0.27
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OCC)cc1
InChIKey: JQGAHXVEWUKPLB-RORWIDQYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 370.47, ALogP 5, HBA 5, HBD 0, PSA 55.04, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1C
InChIKey: QFFBSUINLNRVOG-DJKKODMXSA-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 326.35, ALogP 2.56, HBA 5, HBD 1, PSA 69.15, QED 0.68
Compound (SMILES): Cc1cc(C)c2nc3s/c(=C/c4ccccc4)c(=O)n3c2c1
InChIKey: NWQHWMXFZYTJDR-XNTDXEJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.39, ALogP 3.07, HBA 4, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): CSc1nncn1/N=C/c1ccc2c(c1)OCO2
InChIKey: QRBSOYIIOSNECT-WLRTZDKTSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.29, ALogP 1.61, HBA 7, HBD 0, PSA 61.53, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCCC2)o1)C(O)(c1ccccc1)c1ccccc1
InChIKey: MFBNOVHQKIMWOR-XIEYBQDHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.48, ALogP 3.66, HBA 5, HBD 2, PSA 78.07, QED 0.49
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(c3ccco3)CC2=O)c1-c1ccc(Cl)cc1
InChIKey: RMGOXZWPXLSCSF-WJDWOHSUSA-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 395.85, ALogP 4.64, HBA 5, HBD 2, PSA 87.99, QED 0.5
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1cc(Cl)ccc1O
InChIKey: LNJLRIULTFESJC-CXUHLZMHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.76, ALogP 3.34, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(CN4CCOCC4)cc3)c2C)cc1
InChIKey: NWTKBZMVLCIZPM-WPWMEQJKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 4, HBA 5, HBD 1, PSA 58.86, QED 0.48
Compound (SMILES): Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1
InChIKey: LAJNBPJSTYDHQO-RPPGKUMJSA-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 493.93, ALogP 3.95, HBA 9, HBD 3, PSA 143.69, QED 0.25
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccn(Cc2ccc(Cl)cc2Cl)n1
InChIKey: CJCNDUFXXRRGDZ-BHGWPJFGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.28, ALogP 4.48, HBA 4, HBD 2, PSA 75.07, QED 0.37
Compound (SMILES): CCn1c(C)c(/C=N/Nc2nc3ccccc3s2)c2ccccc21
InChIKey: CRGFTAFCLJXINH-UDWIEESQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.45, ALogP 5.03, HBA 5, HBD 1, PSA 42.21, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2S/C(=N\C)N(C)C2=O)sc(C)c1C
InChIKey: AQMWZJMIANAXFM-MSUUIHNZSA-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 383.5, ALogP 2.43, HBA 7, HBD 1, PSA 88.07, QED 0.79
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c2ccccc21
InChIKey: CMLURXONVSOHLW-UFFVCSGVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.24, ALogP 4.45, HBA 4, HBD 1, PSA 59.53, QED 0.41
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIKey: BKDAYNJFUGLMEN-LQKURTRISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 523.01, ALogP 4.55, HBA 6, HBD 1, PSA 100.96, QED 0.21
Compound (SMILES): Brc1csc(/C=N\c2ccc3c(c2)OCCOCCOCCOCCO3)c1
InChIKey: FTBNHEIPQICYQB-BKUYFWCQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  75250 nM (pChEMBL 4.123000144958496)
Descriptors: MW 456.36, ALogP 4.08, HBA 7, HBD 0, PSA 58.51, QED 0.64
Compound (SMILES): O=C1CCSC(N/N=C/c2ccc(Cl)cc2Cl)=N1
InChIKey: XJGNAVKCPAPPGC-MKMNVTDBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 302.19, ALogP 2.94, HBA 4, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: YUZAKZNLTPXJGT-WOJGMQOQSA-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 328.33, ALogP 2.3, HBA 6, HBD 1, PSA 106.72, QED 0.5
Compound (SMILES): COc1cc(/C=N/N(C)c2ccccc2)ccc1O
InChIKey: AMZSDOVHMZVCSI-LFIBNONCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.31, ALogP 2.87, HBA 4, HBD 1, PSA 45.06, QED 0.68
Compound (SMILES): COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N/OC(=O)c1cccc2ccccc12
InChIKey: QLSVHZCGJWDGPG-NMWGTECJSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.4, ALogP 4.65, HBA 6, HBD 0, PSA 91.03, QED 0.37