lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccccc1C
InChIKey: YNLHRTJHAJJWDB-HTXNQAPBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 322.32, ALogP 3.43, HBA 5, HBD 0, PSA 89.64, QED 0.49
Compound (SMILES): Br.COc1ccc(/N=c2\scc(-c3ccc(OC)cc3)n2CCO)cc1
InChIKey: BVOTZEUMVZHOEL-BLTQDSCZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.45, ALogP 3.46, HBA 6, HBD 1, PSA 55.98, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccco2)cc1
InChIKey: IWFZFUOCHVQEEW-IIASEUIPSA-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 340.38, ALogP 1.63, HBA 5, HBD 2, PSA 86.94, QED 0.46
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3sccc3C)CC2)c(C)c1
InChIKey: YERKOSLZJSQSEU-DEDYPNTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.5, ALogP 3.83, HBA 4, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CC(/C=C/c1ccccc1)=N/NC(=O)CCC(=O)Nc1ccccc1C
InChIKey: DEMGJMLNABSOBB-RLYBTUELSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.43, ALogP 3.92, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): COCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N/c1ccccc1
InChIKey: UYKWWWBGNUBPCF-WCWDXBQESA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.62, ALogP 3.51, HBA 7, HBD 0, PSA 73.13, QED 0.47
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)c1C
InChIKey: KCSXYQOJVRSYBA-UWVJOHFNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.35, ALogP 2.47, HBA 7, HBD 1, PSA 112.29, QED 0.47
Compound (SMILES): C/C(=N\c1ccc(Br)cc1)c1sc2ccccc2c1O
InChIKey: CBHRLZCFSLCIPK-VCHYOVAHSA-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 346.25, ALogP 5.51, HBA 3, HBD 1, PSA 32.59, QED 0.61
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N/N=C/CCc1ccccc1
InChIKey: NGZCIDRBJHNKPC-XDHOZWIPSA-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 316.79, ALogP 3.45, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C(C(=O)O)C(=O)O
InChIKey: LVBKNWLXGXLVSI-VIZOYTHASA-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 368.3, ALogP 2.1, HBA 8, HBD 3, PSA 185.27, QED 0.27
Compound (SMILES): COc1cc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIKey: UKALBKWMMQFNAY-KEBDBYFISA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 4559 nM (pChEMBL 5.340000152587891)
Descriptors: MW 419.46, ALogP 3, HBA 8, HBD 1, PSA 112.29, QED 0.36
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N/N=C1\CCCc2ccccc21
InChIKey: NMJCTCNFDMGVHP-LVZFUZTISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.8, ALogP 3.74, HBA 2, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1cc(N/N=C/c2ccco2)c2ccccc2n1
InChIKey: GYTFRVUYMIDNTR-MHWRWJLKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.29, ALogP 3.58, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2)cc1
InChIKey: KMJVIZCTCNEIPF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.45, ALogP 4.49, HBA 3, HBD 3, PSA 86.35, QED 0.34
Compound (SMILES): C/C(=N\Nc1nc(N)cc(Cl)n1)c1cccc([N+](=O)[O-])c1
InChIKey: UNJBBMWTNOXYOY-REZTVBANSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.71, ALogP 2.46, HBA 7, HBD 2, PSA 119.33, QED 0.39
Compound (SMILES): CCOC(=O)C(CC)/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: MQWSXNZOEWFCAT-MHWRWJLKSA-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 321.33, ALogP 2.29, HBA 6, HBD 1, PSA 110.9, QED 0.36
Compound (SMILES): COc1cccc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)c1O
InChIKey: PNVSTRHMYMCWLJ-FBHDLOMBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.38, ALogP 1.38, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): N/C(=N\N=C\c1ccc(O)c(O)c1)c1nonc1N
InChIKey: OWUYROYGAKTCAH-YIXHJXPBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.23, ALogP -0.2, HBA 8, HBD 4, PSA 156.14, QED 0.26
Compound (SMILES): COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1OC(F)(F)C(F)F
InChIKey: PUXOGVFLIBTCBG-AUEPDCJTSA-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 413.33, ALogP 3.02, HBA 5, HBD 2, PSA 89.02, QED 0.32
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OCC)c1
InChIKey: VYEBBQUIGYMRMZ-UVHMKAGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 492.52, ALogP 5.4, HBA 7, HBD 2, PSA 84.84, QED 0.29
Compound (SMILES): O=C(NC(C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O)c1nnc(O)c2ccccc12)c1ccccc1
InChIKey: HWFDYCQGIDMMKF-DHRITJCHSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 486.44, ALogP 2.57, HBA 9, HBD 4, PSA 179.94, QED 0.17
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N\NC(=O)CNc2cccc3ccccc23)C1
InChIKey: MICNZKYUSYWNNC-FLFQWRMESA-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 347.46, ALogP 4.66, HBA 3, HBD 2, PSA 53.49, QED 0.61
Compound (SMILES): Cc1ccc(/C=N/NC(=S)NC2CCCCC2)s1
InChIKey: SRXDBRRKEJOXHX-NTEUORMPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.45, ALogP 3.19, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C/C(C)=N/NC(=O)c2ccncc2)c([N+](=O)[O-])c1
InChIKey: IQDVZNQMRCPGJZ-RGVLZGJSSA-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 371.35, ALogP 2.13, HBA 7, HBD 2, PSA 135.82, QED 0.43
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cccc(Br)c2)n1
InChIKey: IQRNBJJEJJYIMT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.32, ALogP 3.76, HBA 7, HBD 2, PSA 78.33, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N2CC(C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIKey: HJQTXUBTDCYCDX-MRCUWXFGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.56, ALogP 3.51, HBA 5, HBD 0, PSA 70.05, QED 0.76
Compound (SMILES): O=C(N/N=C/C=C\c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIKey: KNIRURVIOAXZHB-PVKGRFSYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.29, ALogP 2.42, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): COc1ccc(C(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2ccccc2)cc1OC
InChIKey: YTSOEPRJNHAFCH-MRCUWXFGSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.52, ALogP 2.62, HBA 6, HBD 0, PSA 85.27, QED 0.73
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1nc2ccccc2n1C
InChIKey: BDILUGVMSHGKEJ-XDHOZWIPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.34, ALogP 2.73, HBA 4, HBD 1, PSA 59.28, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cc(C)nc3ccccc23)cc1
InChIKey: YMHPXUYAYHUXHX-HZHRSRAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.46, ALogP 4.15, HBA 4, HBD 1, PSA 57.59, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(C(=O)O)c1OC
InChIKey: AIZWDKPECDMNDR-LGJNPRDNSA-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 465.44, ALogP 3.56, HBA 6, HBD 3, PSA 126.32, QED 0.34
Compound (SMILES): COCCCNC(=O)CC(=O)N/N=C\c1ccc(SC)cc1
InChIKey: KNUWZKBSBJJHLN-BOPFTXTBSA-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 323.42, ALogP 1.4, HBA 5, HBD 2, PSA 79.79, QED 0.24
Compound (SMILES): Cc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)s1
InChIKey: VIYPCMSAFNCFIA-GIDUJCDVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1cccs1
InChIKey: KAROZLRHSIQVPO-XNTDXEJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.34, ALogP 2.58, HBA 6, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc2ccccc2c1O
InChIKey: OCTYVSRPJTZGKC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIKey: YMMOOJPJQRIRSF-VCHYOVAHSA-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 393.81, ALogP 3.7, HBA 6, HBD 1, PSA 114.81, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2ccccn2)cc1
InChIKey: KQNUITZVZGJQLS-NTEUORMPSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 242.24, ALogP 2.44, HBA 5, HBD 1, PSA 80.42, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)CC1SC(N/N=C/c2ccccc2O)=NC1=O
InChIKey: JQKRJUVXPNRGMB-OMCISZLKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.36, ALogP -0.1, HBA 7, HBD 4, PSA 140.45, QED 0.41
Compound (SMILES): Cc1cc(/C=N/NC(=O)CC2(C)OCCO2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: GMAQWFNOXAPALG-SSDVNMTOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.3, ALogP 4, HBA 5, HBD 1, PSA 64.85, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: FMZPJYPEVDSIBY-XOCAJXSXSA-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 309.32, ALogP 2.95, HBA 4, HBD 1, PSA 84.6, QED 0.51
Compound (SMILES): CCOCCCNC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
InChIKey: UVNNXJAWRVJDET-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 466.56, ALogP 3.75, HBA 6, HBD 3, PSA 101.14, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C(=O)c2ccccc2)c1
InChIKey: LQWJCOVAMJIJDE-LDADJPATSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.49, ALogP 2.09, HBA 5, HBD 2, PSA 90.87, QED 0.34
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIKey: UWPCABJVZGSVSG-SRZZPIQSSA-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 367.41, ALogP 2.9, HBA 5, HBD 2, PSA 89.02, QED 0.61
Compound (SMILES): CCC/N=C/c1ccc(O)cc1
InChIKey: ZGWLQZGCQPBEIZ-DHZHZOJOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 163.22, ALogP 2.22, HBA 2, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): CCOc1ccc(/C=N/N(C)c2ccccc2)cc1OC
InChIKey: KTWRZNOENSFNPG-QGOAFFKASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.36, ALogP 3.56, HBA 4, HBD 0, PSA 34.06, QED 0.6
Compound (SMILES): CCN(CC)CCC/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIKey: LJAWEWFYEUZYSN-CPNJWEJPSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.4, ALogP 3.34, HBA 4, HBD 1, PSA 52.9, QED 0.62
Compound (SMILES): Cc1nc2c(cc1C(=O)N/N=C/c1ccc(O)c(O)c1)c(=O)n(C)c(=O)n2C
InChIKey: OCCZWDSHLLNMGP-UFWORHAWSA-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 383.36, ALogP 0.12, HBA 9, HBD 3, PSA 138.81, QED 0.33
Compound (SMILES): Cn1cc(C(=O)N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)ccc1=O
InChIKey: HAOMPYOKJXKMJN-HNWBASRHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.5, ALogP 2.56, HBA 6, HBD 1, PSA 75.93, QED 0.6
Compound (SMILES): O=C(O)c1cccc2c(/C=N/Nc3ccccn3)c[nH]c12
InChIKey: CZLWMMVCNBVVOJ-GIJQJNRQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.29, ALogP 2.71, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): CCCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: IIEOHBPTRLRILF-LKUDQCMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.45, ALogP 2.96, HBA 8, HBD 0, PSA 108.17, QED 0.34
Compound (SMILES): COCC(=O)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIKey: DKLFWAYSRCUGNR-LZYBPNLTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.42, ALogP 3.14, HBA 7, HBD 1, PSA 76.72, QED 0.55
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\c1ccco1
InChIKey: AUOLMYSBQWFIER-LQLUBKQVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.37, ALogP 3.16, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cccnc1
InChIKey: CBXPOMMRJJGTFZ-YBFXNURJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.32, ALogP 2.09, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccc(C)n1
InChIKey: FEALPDJHZPQWLT-OBGWFSINSA-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 312.37, ALogP 3.37, HBA 5, HBD 1, PSA 71.78, QED 0.85
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1c[nH]c2ccccc12
InChIKey: JXESNBIABDNWPC-GIJQJNRQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.3, ALogP 2.84, HBA 4, HBD 2, PSA 100.39, QED 0.44
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)N/N=C/c1ccccn1
InChIKey: OYVMVRLRUTXUKG-HYARGMPZSA-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 331.38, ALogP 3.28, HBA 4, HBD 1, PSA 63.58, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC(=O)CCc1ccccc1
InChIKey: OKTFXBPEALZNEQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 387.87, ALogP 3.8, HBA 4, HBD 2, PSA 79.79, QED 0.53
Compound (SMILES): O=C(O)COc1ccc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc1
InChIKey: KIEVEJHVFFIYTP-ODCIPOBUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.46, ALogP 3.53, HBA 8, HBD 1, PSA 93.78, QED 0.49
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1O
InChIKey: GDZBUSRFBADTGY-VCHYOVAHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.32, ALogP 2.24, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): Clc1ccc(CN2CCN(/N=C/c3ccco3)CC2)cc1
InChIKey: RXWGSSPLWHKDPQ-LDADJPATSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.79, ALogP 3.08, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): CCOC(=O)N/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: AGWKHIWEYSEOCL-SRZZPIQSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 355.83, ALogP 4.42, HBA 4, HBD 1, PSA 55.62, QED 0.54
Compound (SMILES): COc1cc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccc(C)c2)ccc1O
InChIKey: QVQFCECTAFXHPX-MSLOYFNFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 486.55, ALogP 4.68, HBA 8, HBD 2, PSA 97.44, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIKey: SAQZUMPYBHNQQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.73, ALogP 3.4, HBA 4, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(c2ccccc2)CC1
InChIKey: BEAQJIZBMQSFLV-UARQRVSZSA-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 336.39, ALogP 3.42, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=O
InChIKey: HKHSLKHQAVJIMB-ATVHPVEESA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.36, ALogP -0.52, HBA 7, HBD 2, PSA 137.88, QED 0.55
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1ccccc1F
InChIKey: HCMKVIOGFVMBKT-MHWRWJLKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.37, ALogP 2.77, HBA 2, HBD 1, PSA 27.63, QED 0.38
Compound (SMILES): CCOC(=O)C(C)/C(C)=N/NC(N)=S
InChIKey: IMPQYMOPTCHZIH-UXBLZVDNSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 217.29, ALogP 0.39, HBA 4, HBD 2, PSA 76.71, QED 0.31
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C
InChIKey: ZYYXHALDGVBERK-JQIJEIRASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.47, ALogP 3.11, HBA 7, HBD 1, PSA 101.77, QED 0.31
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccco1
InChIKey: VLBAWQOWUDHOLR-VCHYOVAHSA-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 341.19, ALogP 3.9, HBA 4, HBD 1, PSA 63.83, QED 0.47
Compound (SMILES): C(=N/N1CCOCC1)\c1ccsc1.O=P(O)(O)O
InChIKey: QCTAVIANVWKBHI-HCUGZAAXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 196.27, ALogP 1.41, HBA 4, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/C2CCCCC2)c1-c1ccccc1
InChIKey: YYFLOCKWJNBVEZ-RGVLZGJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.41, ALogP 2.2, HBA 9, HBD 2, PSA 137.11, QED 0.51
Compound (SMILES): COc1cccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: ABWRYOKZXQTYME-YDZHTSKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.4, ALogP 4.15, HBA 6, HBD 1, PSA 72.29, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2ccncc2)ccc1Cl
InChIKey: WNDZOBSCDGFUGG-CAOOACKPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.79, ALogP 3.07, HBA 8, HBD 1, PSA 99.1, QED 0.33
Compound (SMILES): CC1(C)OC(=O)C(/C=N/c2cccc(C(=O)O)c2)=C(O)O1
InChIKey: WCPIQAIIIVPSSD-VIZOYTHASA-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 291.26, ALogP 2.17, HBA 6, HBD 2, PSA 105.42, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(O)cc2)c1)N1CCOCC1
InChIKey: WCDHRCGVSVNCDS-UDWIEESQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.96, ALogP 2.39, HBA 6, HBD 3, PSA 103.26, QED 0.36
Compound (SMILES): CCC1(C)NC(=O)N(/N=C/c2cc(OC)c(O)c(OC)c2)C1=O
InChIKey: FQJPKXMUQPLVCH-LZYBPNLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.33, ALogP 1.46, HBA 6, HBD 2, PSA 100.46, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cccc(Br)c1
InChIKey: OLBRTZVQFQYMFN-CXUHLZMHSA-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 348.16, ALogP 3.12, HBA 4, HBD 1, PSA 84.6, QED 0.52
Compound (SMILES): N#Cc1cnn(Cc2ccccc2)c1/N=C/N1CCOCC1
InChIKey: MMGXKEDIZFYPOJ-QGOAFFKASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.35, ALogP 1.8, HBA 5, HBD 0, PSA 66.44, QED 0.64
Compound (SMILES): Cc1cc(N/N=C/c2cccc(Cl)c2)nc(NCc2ccccc2)n1
InChIKey: XZCQCHRLIZPEIN-LPYMAVHISA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.84, ALogP 4.5, HBA 5, HBD 2, PSA 62.2, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1ccncc1
InChIKey: YNCPHALRGSAFFN-CVKSISIWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.45, ALogP 3.47, HBA 7, HBD 1, PSA 90.63, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccc(Br)cc1
InChIKey: BXODRGHHVMAPBA-ZVHZXABRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.37, ALogP 3.97, HBA 5, HBD 1, PSA 63.16, QED 0.48
Compound (SMILES): CC(Oc1ccccc1F)c1ccnc2nc(/N=C/N(C)C)nn12
InChIKey: QMRAMGREYWZEKN-VXLYETTFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.35, ALogP 2.62, HBA 6, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): CC12CCC(C(=O)N/N=C/c3ccc(O)cc3O)(OC1=O)C2(C)C
InChIKey: LTLOMSSHDSIDNZ-GIJQJNRQSA-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 332.36, ALogP 1.67, HBA 6, HBD 3, PSA 108.22, QED 0.44
Compound (SMILES): COC(=O)c1cccc(Cn2c(Cl)c(/C=N/Nc3ccccc3C)sc2=O)c1
InChIKey: DGKHGJPNZXTUPV-SSDVNMTOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.9, ALogP 4.15, HBA 7, HBD 1, PSA 72.69, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NMDBIRLBEGSVLE-BUVRLJJBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.52, ALogP 3.33, HBA 6, HBD 2, PSA 106.09, QED 0.38
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccco2)s1
InChIKey: FNCRGIMKQQFPFT-KPKJPENVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 234.28, ALogP 2.41, HBA 4, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): N#Cc1ccccc1Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc21
InChIKey: MWCKNBCIKNGDDP-BRJLIKDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.41, ALogP 4.31, HBA 7, HBD 1, PSA 109.14, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)=C(O)C1
InChIKey: JDTVREGINQGTFP-WPWMEQJKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.63, ALogP 3.55, HBA 5, HBD 2, PSA 85.24, QED 0.62
Compound (SMILES): S=C(N/N=C/c1ccco1)NC1CC2CCC1C2
InChIKey: NJMBYJHZQIWARO-RIYZIHGNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 263.37, ALogP 2.27, HBA 3, HBD 2, PSA 49.56, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: LXXJOHUPYSQCHB-MZJWZYIUSA-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 425.44, ALogP 4.31, HBA 6, HBD 1, PSA 82.04, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc3ccccc3n2)o1
InChIKey: JFHKFWQDHDEOON-MHWRWJLKSA-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 251.29, ALogP 3.58, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/C3CCCCC3)nnn2-c2nonc2N)cc1
InChIKey: OSAGAHSVXMPPTH-YDZHTSKRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.49, ALogP 2.98, HBA 10, HBD 2, PSA 146.34, QED 0.4
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3cccs3)n2n1
InChIKey: QUVBYDIHFHODIR-RIYZIHGNSA-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 272.34, ALogP 2.07, HBA 6, HBD 0, PSA 58.68, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(/N=C/C=C/c3ccccc3)CC2)cc1
InChIKey: LNDKKPIKNYVGHB-QRJSFIJRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.43, ALogP 3.82, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): O=C(CNC(=O)c1ccco1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: ABJKKAIXDRJWTG-LZYBPNLTSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 316.27, ALogP 1.07, HBA 6, HBD 2, PSA 126.84, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(O)cc1O
InChIKey: NEQPWDFXEDYUJM-VXLYETTFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.34, ALogP 2.21, HBA 6, HBD 3, PSA 99.22, QED 0.51