lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccccc1F
InChIKey: HIZKAMXEGAKRAZ-BRJLIKDPSA-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 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 442.83, ALogP 4.85, HBA 6, HBD 2, PSA 97.22, QED 0.23
Compound (SMILES): COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)c1C#N
InChIKey: QQCAVQJSVOHHOY-YSURURNPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.84, ALogP 4.47, HBA 7, HBD 2, PSA 120.74, QED 0.42
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1O
InChIKey: UHURPZHHAJGWDK-AUEPDCJTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.35, ALogP 3.37, HBA 6, HBD 2, PSA 88.74, QED 0.5
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1
InChIKey: LNUCKPDKUPPDSU-YVLHZVERSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.7, ALogP 1.9, HBA 6, HBD 2, PSA 103.58, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21
InChIKey: OIDTUBPBRTYMFB-OQLLNIDSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.33, ALogP 1.67, HBA 6, HBD 1, PSA 114.03, QED 0.52
Compound (SMILES): Cc1cc(C)n(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)c1
InChIKey: RJDBDQICTXNHKP-OVCLIPMQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 287.28, ALogP 1.96, HBA 6, HBD 1, PSA 97.73, QED 0.53
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1ccc(Br)cc1
InChIKey: TWFGDIDYJMRWOA-CAOOACKPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.6, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): CC1=NNC(=O)C1CCC(=O)N/N=C\c1ccccc1[N+](=O)[O-]
InChIKey: JBCXRNUOOOKJMD-NVNXTCNLSA-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 317.31, ALogP 0.95, HBA 6, HBD 2, PSA 126.06, QED 0.46
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cc(Br)ccc2O)n1
InChIKey: VWQRGSIHHQFZMY-LZYBPNLTSA-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 334.17, ALogP 2.62, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C1N=C(N/N=C/c2ccccc2O)SC1Cc1ccc(F)cc1
InChIKey: ATNXCVZVXCCIGX-VXLYETTFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.38, ALogP 2.7, HBA 5, HBD 2, PSA 74.05, QED 0.66
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cccnc2)c1
InChIKey: AWHZCLVLFSUAPD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.28, ALogP 2.06, HBA 5, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1O
InChIKey: YQDDSOOXODKAJS-DJKKODMXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.22, ALogP 2.7, HBA 6, HBD 2, PSA 89.38, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccncc1
InChIKey: HDVNFFTVVRJNEQ-RGVLZGJSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.4, ALogP 3.47, HBA 6, HBD 2, PSA 96.17, QED 0.42
Compound (SMILES): Cn1cccc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: PRUIYDDWDVUGQS-SAPNQHFASA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.36, ALogP 2.18, HBA 4, HBD 0, PSA 23.77, QED 0.8
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N/Cc1cccc(F)c1
InChIKey: JEWOQUVXEKVHAR-JXAWBTAJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.27, ALogP 3.29, HBA 5, HBD 1, PSA 88.87, QED 0.59
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(O)cc2O)n1
InChIKey: HCCCBWVEQDDJEZ-CXUHLZMHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.33, ALogP 1.45, HBA 6, HBD 3, PSA 99.74, QED 0.57
Compound (SMILES): COc1ccc(OC)c(/C=N/N=C2\SCC(=O)N2Cc2ccco2)c1
InChIKey: XAVIGUQINUWVRF-LDRVEFRDSA-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 359.41, ALogP 2.76, HBA 7, HBD 0, PSA 76.63, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: JRFSFYPJPILXHZ-REZTVBANSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.79, ALogP 2.19, HBA 6, HBD 2, PSA 113.7, QED 0.46
Compound (SMILES): CC(C)(C)/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2
InChIKey: GWANPQSHWJHAPF-VCHYOVAHSA-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 319.36, ALogP 1.34, HBA 5, HBD 2, PSA 89.02, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)s/c(=N/C(=O)c1cccs1)n2C
InChIKey: VFAXDRSABFWDBR-CCEZHUSRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.4, ALogP 3.35, HBA 4, HBD 0, PSA 34.36, QED 0.68
Compound (SMILES): Cl.Oc1ccccc1/C=N/NC1=NCCCCC1
InChIKey: KCPJEXLEHYGFJA-GYVLLFFHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.3, ALogP 2.29, HBA 4, HBD 2, PSA 56.98, QED 0.61
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1cccs1
InChIKey: ZBARXLYVCNLMDC-XYOKQWHBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 233.3, ALogP 1.85, HBA 4, HBD 1, PSA 46.39, QED 0.64
Compound (SMILES): COc1c(O)ccc2c1-c1c3c(cc4c1C(C2)N(C)CC4)OCO3
InChIKey: WOIZHRXESCUSGM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 2.88, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCCc2ccccc21
InChIKey: SWYJQBTXRFLOEK-CVKSISIWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.48, ALogP 3.81, HBA 5, HBD 1, PSA 66.82, QED 0.5
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1)N/N=C/c1ccccc1O
InChIKey: AERCUGKTMMBTHF-PXLXIMEGSA-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 353.42, ALogP 2.83, HBA 4, HBD 3, PSA 90.79, QED 0.37
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C3\CC(C)CC(C)(C)C3)cc2)n1
InChIKey: MMLSAFBYSXHPQA-LHLOQNFPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.59, ALogP 5.32, HBA 5, HBD 1, PSA 67.24, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc[nH]2)no1
InChIKey: FNJJJDZORXBLNA-WUXMJOGZSA-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 218.22, ALogP 1.08, HBA 4, HBD 2, PSA 83.28, QED 0.6
Compound (SMILES): Cc1nnc(N/N=C/C(C)c2ccccc2)nc1O
InChIKey: JHUPIVHWRIXQRM-RIYZIHGNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.3, ALogP 2.09, HBA 6, HBD 2, PSA 83.29, QED 0.65
Compound (SMILES): S=C(N/N=C/c1ccc2ncccc2c1)Nc1cccnc1
InChIKey: OFWOKNMDCBXJTJ-VXLYETTFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.38, ALogP 2.95, HBA 4, HBD 2, PSA 62.2, QED 0.44
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCOCC2)cc1
InChIKey: UYHOXDZMTYLWHO-XMHGGMMESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.38, ALogP 3.27, HBA 6, HBD 1, PSA 80, QED 0.51
Compound (SMILES): CN1C(=O)/C(=N\OC(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: DPJBCKVTUQFNDM-UZYVYHOESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.34, ALogP 3.38, HBA 4, HBD 0, PSA 58.97, QED 0.53
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C/c2ccc(C(F)(F)F)cc2)n1
InChIKey: WZNOYEYUHXNTHD-UFWORHAWSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.36, ALogP 3.71, HBA 6, HBD 1, PSA 63.58, QED 0.49
Compound (SMILES): CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CCN1CCOCC1
InChIKey: YECVNBIVCSJTHS-KGENOOAVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.52, ALogP 2.89, HBA 8, HBD 1, PSA 75.77, QED 0.62
Compound (SMILES): COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OC
InChIKey: ZNPHTRJESGYDMM-LICLKQGHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.31, ALogP 2.85, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): CCc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: RRCXQACXKILERL-LDADJPATSA-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 314.46, ALogP 4.06, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): COc1cc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc(OC)c1
InChIKey: RCEUBMBVBZRZGQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.58, ALogP 3.39, HBA 7, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3ncnn3c2=O)cc1
InChIKey: JHRRWFVXXIEDAI-NDENLUEZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.51, ALogP 3.34, HBA 8, HBD 0, PSA 74.31, QED 0.43
Compound (SMILES): CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN(C)C)=C\c1ccco1
InChIKey: DNJOVXUVFSRMNW-IOCKYHLHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.39, ALogP 0.71, HBA 11, HBD 2, PSA 153.49, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)CNc1ccc(F)cc1)c1cc2ccccc2o1
InChIKey: OMPPFHQZEMFQEJ-CIAFOILYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.34, ALogP 3.52, HBA 4, HBD 2, PSA 66.63, QED 0.56
Compound (SMILES): Cc1cccc(/N=C/c2c(O)[nH]c3ccccc23)n1
InChIKey: CFEBLMAYLMVPOF-CXUHLZMHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.29, ALogP 3.33, HBA 3, HBD 2, PSA 61.27, QED 0.69
Compound (SMILES): NC(=S)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: JPGHPSUGYJSANW-BJMVGYQFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 224.25, ALogP 0.76, HBA 4, HBD 2, PSA 93.55, QED 0.34
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: QWOJWXSFJYJUAJ-LDADJPATSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.39, ALogP 2.08, HBA 7, HBD 1, PSA 71.87, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C(C=O)=N/Nc2ccc(F)cc2)cc1
InChIKey: ZWVCYHPXCDRGJR-XDJHFCHBSA-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 300.29, ALogP 2.68, HBA 5, HBD 1, PSA 67.76, QED 0.29
Compound (SMILES): COc1cccc(/C(=N/O)C2CC2c2ccc(Cl)cc2)c1
InChIKey: DRMZBSXFRAHMSU-ZPHPHTNESA-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 301.77, ALogP 4.33, HBA 3, HBD 1, PSA 41.82, QED 0.52
Compound (SMILES): CCCCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: SGRVSXHWILOLAL-SFQUDFHCSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4560 nM (pChEMBL 5.341000080108643)
Descriptors: MW 334.38, ALogP 2.07, HBA 6, HBD 1, PSA 97.07, QED 0.47
Compound (SMILES): O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: WWBCJSIJIPUFFL-CVKSISIWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.98, ALogP 3.45, HBA 6, HBD 1, PSA 97.3, QED 0.36
Compound (SMILES): NC(=S)N/N=C/c1cn(CCC(=O)O)nc1-c1cccc(Br)c1
InChIKey: KICFKAPTQQSDOQ-REZTVBANSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.27, ALogP 1.95, HBA 5, HBD 3, PSA 105.53, QED 0.39
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc3c(c2)OCCO3)c1
InChIKey: PLMNPAFGDRTOKY-PCLIKHOPSA-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 481.53, ALogP 3.42, HBA 7, HBD 2, PSA 115.32, QED 0.39
Compound (SMILES): COc1ccc(/C(C)=N\NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1
InChIKey: SGMXYTMAQUWCCP-IWIPYMOSSA-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 362.4, ALogP 4.66, HBA 3, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)c1
InChIKey: VUMBQUGGROMPEA-ZHACJKMWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.35, ALogP 3.46, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: KHWZTZCYFFVNSV-OQLLNIDSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.33, ALogP 1.67, HBA 6, HBD 1, PSA 114.03, QED 0.52
Compound (SMILES): CC(=O)Oc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: PXJGEKUCRDQDJW-LPYMAVHISA-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 = 12716 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.92, ALogP 2.57, HBA 6, HBD 1, PSA 105.14, QED 0.32
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Cl)cc2Cl)n1
InChIKey: REUVKMPCGZMDHP-FSJBWODESA-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 416.32, ALogP 4.3, HBA 7, HBD 2, PSA 78.33, QED 0.44
Compound (SMILES): O=c1c(/C=N/O)c(Nc2ccccc2)nc2ccccn12
InChIKey: KUZZDKUAFVUVPC-MHWRWJLKSA-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 280.29, ALogP 2.25, HBA 6, HBD 2, PSA 78.99, QED 0.44
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O
InChIKey: HPVIHYSWSXQXDE-GIDUJCDVSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.33, ALogP 1.52, HBA 6, HBD 5, PSA 110, QED 0.25
Compound (SMILES): CC1(C)CC(=O)CC(=O)/C1=N\Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: HXLDPLMLVQVQIH-CPNJWEJPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.63, ALogP 4.37, HBA 4, HBD 1, PSA 58.53, QED 0.64
Compound (SMILES): CSc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: YXGRRKZZDIPOLM-KGENOOAVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.93, ALogP 4.21, HBA 4, HBD 0, PSA 18.84, QED 0.59
Compound (SMILES): CC(/C=N/n1cnnc1)=C\c1ccco1
InChIKey: URTKAHOGXVJFOY-PMHYKQBESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 202.22, ALogP 1.81, HBA 5, HBD 0, PSA 56.21, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1
InChIKey: RTXNHCBWVATSOB-DEDYPNTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 3.11, HBA 5, HBD 1, PSA 76.35, QED 0.56
Compound (SMILES): Oc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1
InChIKey: KEXHVQNXNONDBJ-AUEPDCJTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.38, ALogP 3.03, HBA 7, HBD 2, PSA 88.22, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)ccc1O
InChIKey: MHJFSGZGZZUZMA-CIAFOILYSA-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 365.39, ALogP 3.52, HBA 6, HBD 2, PSA 96.95, QED 0.51
Compound (SMILES): O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1ccccc1Cl
InChIKey: GXBOYODLZPSARC-UWVJOHFNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.76, ALogP 2.63, HBA 5, HBD 2, PSA 71.95, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc1
InChIKey: WLVWBARTACPUQP-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 996 nM (pChEMBL 6)
Descriptors: MW 430.38, ALogP 4.72, HBA 6, HBD 1, PSA 46.31, QED 0.45
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIKey: NYIZRKNBIHYHAN-MSUUIHNZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.46, ALogP 1.98, HBA 8, HBD 0, PSA 86.96, QED 0.71
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2cc(C)c(Br)cc2C)ccc1O
InChIKey: FOMJFEKJHTUJFD-AWQFTUOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.33, ALogP 4.02, HBA 5, HBD 2, PSA 70.92, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1
InChIKey: ZMKRMFVGLSCANA-SSDVNMTOSA-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 469.37, ALogP 4.47, HBA 6, HBD 2, PSA 87.96, QED 0.33
Compound (SMILES): O=C(CC(=O)N/N=C\c1ccc(F)cc1)NCCc1ccccc1
InChIKey: SUTMEGIFKOLYJY-BKUYFWCQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.36, ALogP 2.02, HBA 3, HBD 2, PSA 70.56, QED 0.46
Compound (SMILES): O=C(CNC(=O)C1COc2ccccc2O1)N/N=C\c1ccccc1Cl
InChIKey: DGPFDIDUCNUGPA-NKVSQWTQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.8, ALogP 1.75, HBA 5, HBD 2, PSA 89.02, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cccc(OCC(=O)N2CCCC2)c1)C(=O)Nc1ccccc1F
InChIKey: IZORWGLCUWPCLN-YDZHTSKRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.42, ALogP 1.92, HBA 5, HBD 2, PSA 100.1, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1cc(-c2ccccc2)[nH]n1
InChIKey: OUWZZZOUGSCRTL-AWQFTUOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.78, ALogP 3.22, HBA 5, HBD 2, PSA 88.6, QED 0.55
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(Br)cc3)nnn2-c2nonc2N)c1
InChIKey: NVCIMIRDIXKNMR-FOKLQQMPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.31, ALogP 2.82, HBA 10, HBD 2, PSA 146.34, QED 0.29
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2cc(Br)ccc2O)n1
InChIKey: OHGBRHOHCXGAIT-VIZOYTHASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.18, ALogP 3.01, HBA 5, HBD 2, PSA 70.4, QED 0.67
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)n1
InChIKey: CVILNDQNRQLVQV-OEAKJJBVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 3.71, HBA 4, HBD 2, PSA 83.45, QED 0.53
Compound (SMILES): CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1
InChIKey: AIFQGBJZIGNMCC-GIJQJNRQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.41, ALogP 3.86, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\n2cnnc2)o1
InChIKey: PIAAMHIRKCRJEO-IDUWFGFVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.27, ALogP 2.34, HBA 8, HBD 0, PSA 108.58, QED 0.41
Compound (SMILES): COc1ccc(/C=N/Nc2nncn2N)cc1Br
InChIKey: XFCJTDIGVKDEHX-WLRTZDKTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.14, ALogP 1.21, HBA 7, HBD 2, PSA 90.35, QED 0.5
Compound (SMILES): C(=N/Nc1nc(-c2cccnc2)nc2ccccc12)\c1ccccc1
InChIKey: NCKFSFNIXWQMCH-LPYMAVHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.38, ALogP 4.14, HBA 5, HBD 1, PSA 63.06, QED 0.45
Compound (SMILES): CCCCC(=O)N/N=C/c1ccc(Sc2cccc3cccnc23)o1
InChIKey: BQMMFQNZGGFSSF-FYJGNVAPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.45, ALogP 4.62, HBA 5, HBD 1, PSA 67.49, QED 0.5
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)N2CCCC2)c1O
InChIKey: WFLWBLQWRQYMBK-OQLLNIDSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.31, ALogP 0.47, HBA 5, HBD 2, PSA 91.23, QED 0.48
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(O)c2)n1
InChIKey: IWTUVLPQXNFPEE-CAOOACKPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.35, ALogP 1.59, HBA 9, HBD 5, PSA 127.58, QED 0.3
Compound (SMILES): C/C(=N\OCC(=O)NCc1ccccc1)c1ccccc1
InChIKey: FTPHFQMBDHOMRT-XMHGGMMESA-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 282.34, ALogP 2.74, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1sccc1C)c1ccncc1
InChIKey: LKKDLBSFTPNAEB-XNTDXEJSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.33, ALogP 2.61, HBA 4, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Oc2ccccc2/C=N\O)c1
InChIKey: DQFGOUPURYYCII-YBEGLDIGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.29, ALogP 3.9, HBA 3, HBD 1, PSA 41.82, QED 0.5
Compound (SMILES): Cc1nc2ccccc2cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: KTKIQMXTYUDITL-YBFXNURJSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.34, ALogP 3.22, HBA 5, HBD 1, PSA 97.49, QED 0.45
Compound (SMILES): Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1
InChIKey: CDGPPGCEYYZDBQ-PCLIKHOPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.47, ALogP 3.82, HBA 5, HBD 2, PSA 59.3, QED 0.67
Compound (SMILES): CCOP(=O)(OCC)/C(=N/OC(=O)c1ccc(Cl)cc1Cl)C(N)=O
InChIKey: ZUVYZBRPGHGYJJ-SFQUDFHCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.15, ALogP 3.22, HBA 7, HBD 1, PSA 117.28, QED 0.31
Compound (SMILES): Sc1nnc(Cc2ccc(Br)cc2)n1/N=C/c1ccc(Cl)cc1
InChIKey: NUXJGRDUAJMINJ-VXLYETTFSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.72, ALogP 4.46, HBA 5, HBD 1, PSA 43.07, QED 0.51
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O
InChIKey: YKNPSSBNWPENQL-JLHYYAGUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.37, ALogP 0.96, HBA 5, HBD 3, PSA 132.08, QED 0.42
Compound (SMILES): C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1cccnc1
InChIKey: JGQSQTHHVFYQNZ-KOEQRZSOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.46, ALogP 3.8, HBA 4, HBD 0, PSA 31.73, QED 0.67
Compound (SMILES): CC1CCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: SDOLIJFTCFQHDR-KAMYIIQDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.3, ALogP 3.48, HBA 6, HBD 1, PSA 110.67, QED 0.67
Compound (SMILES): COc1cccc(/C=N/N2C(=O)CSC2=S)c1O
InChIKey: SKIPNWLPMRDSBV-LFYBBSHMSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2195 nM (pChEMBL 5.658999919891357)
Descriptors: MW 282.35, ALogP 1.59, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): Cn1nccc1C(=O)Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1
InChIKey: QFHVAGYNZPPLID-UDWIEESQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.36, ALogP 2.11, HBA 7, HBD 2, PSA 105.81, QED 0.31
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DLHMCIUODGPYLY-ZMFRSBBQSA-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 496.8, ALogP 5.6, HBA 4, HBD 2, PSA 87.63, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N/N=C/C(Cl)=C/c2ccccc2)c(C)o1
InChIKey: YNBUUAMUQIZARO-XYZJYNETSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.76, ALogP 3.89, HBA 3, HBD 1, PSA 54.6, QED 0.69