lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1c1ccccc1
InChIKey: DMSXYYIILDMJHD-NTCAYCPXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.35, ALogP 2.21, HBA 5, HBD 1, PSA 75.02, QED 0.69
Compound (SMILES): Cc1nc(N)sc1-c1csc(N(C)c2ccc(O)cc2)n1
InChIKey: NKKLOKNOTRLEMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.43, ALogP 3.63, HBA 7, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): C1=CC2c3ccccc3NC(c3ccncc3)C2C1
InChIKey: XMUOAVOTTRCNEM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.33, ALogP 3.91, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): O=Cc1ccc(-c2nc3ccccc3s2)o1
InChIKey: WTVOYONXUGCDPY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.26, ALogP 3.37, HBA 4, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccc(Cl)cc1
InChIKey: DFFQMJNCLRAKKZ-UYRXBGFRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 35670 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.86, ALogP 3.48, HBA 6, HBD 1, PSA 93.78, QED 0.45
Compound (SMILES): COCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: LYERZBXXDDMQGA-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2333]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.47, ALogP 1.79, HBA 7, HBD 1, PSA 81.91, QED 0.48
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4cccc(OC)c4)cc(C(F)(F)F)n3n2)C1
InChIKey: LLQYMTZXJVPODZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.46, ALogP 3.84, HBA 7, HBD 0, PSA 86.03, QED 0.52
Compound (SMILES): CC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F
InChIKey: KOWJQOYLMHWFCV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.2, ALogP 3.56, HBA 4, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): Cc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)s3)sc2c1
InChIKey: FCQUWWDXGSTWHJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 460.4, ALogP 3.69, HBA 6, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1
InChIKey: IACUPSOPQKNKNV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.39, ALogP 2.49, HBA 5, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): CCCN(CCC)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FNPLGUOFZNEWCZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.49, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2nsnc12
InChIKey: SSGUWQAALJPDJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 270.32, ALogP 3.34, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1ccsc1/C=C1\CCc2ccccc2C1=O
InChIKey: OYQFLMJAFRQFBO-JLHYYAGUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.35, ALogP 4.27, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZBFJGCPTEJGLQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 486.6, ALogP 3.69, HBA 8, HBD 1, PSA 101.49, QED 0.46
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCC3COc4ccccc4O3)cc12
InChIKey: QQTLLZHRWJKKQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.86, HBA 5, HBD 1, PSA 73.59, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: JAJLXQUYCSIQMQ-NPZNXQLHSA-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 485.54, ALogP 3.7, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): c1ccc2c(-c3nc(-c4ccncc4)no3)cccc2c1
InChIKey: NXGVDNRYEQZTQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)Nc1ncc(Cl)cc1Cl
InChIKey: CJMIAGMGAIOLBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 551.79, ALogP 3.53, HBA 8, HBD 1, PSA 148.81, QED 0.31
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cccs2)C(=O)NC1=S
InChIKey: WABDRTXYPFNUPO-VQHVLOKHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.36, ALogP 1.56, HBA 4, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): Cc1ccccc1Oc1cc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1
InChIKey: HABKZSYMHBAXMR-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  51302 nM (pChEMBL 4.289999961853027)
Descriptors: MW 397.35, ALogP 3.44, HBA 8, HBD 1, PSA 142.43, QED 0.48
Compound (SMILES): O=C(CCl)Nc1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: IDDWMUSDKXSVDY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.74, ALogP 3.6, HBA 4, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccco1
InChIKey: TZBVZOWUBHZKLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.39, ALogP 4.3, HBA 6, HBD 1, PSA 85.32, QED 0.5
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nnc(S)s1
InChIKey: JEXADIMZJDHSDJ-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.32, ALogP 1.78, HBA 6, HBD 3, PSA 92.18, QED 0.59
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N(C)c4ccccc4)oc3nc2c1
InChIKey: WSGWRVKBWVFONF-UHFFFAOYSA-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 316.36, ALogP 4.57, HBA 3, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): COc1ccccc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIKey: XGBPUZLDMSIPHG-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 335.43, ALogP 5.35, HBA 4, HBD 2, PSA 49.94, QED 0.53
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIKey: CPQXWBRAMROFKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.36, ALogP 2.77, HBA 4, HBD 0, PSA 59.38, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccn2)cc1
InChIKey: GFHMCCZEIHMATM-JXMROGBWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)o1
InChIKey: FMHHBJHIEYEQCY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.47, ALogP 4.9, HBA 4, HBD 0, PSA 49.58, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1
InChIKey: MGTXBHJPZNEDOG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 0, PSA 50.08, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2nc3ccccc3s2)cc1
InChIKey: AMWCIUSDQZXUTB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIKey: BBLMWNRDFUEGRR-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 300.34, ALogP 2.56, HBA 6, HBD 0, PSA 72.21, QED 0.81
Compound (SMILES): CC(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: IKICXBRNLCTRJL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.34, ALogP 3.07, HBA 5, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): COc1cc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc(O)c1O
InChIKey: BUROKOGOWXVRCQ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.88, ALogP 3.26, HBA 5, HBD 2, PSA 56.17, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)nc2c3ccccc3ccn12
InChIKey: LQOBCPWHDVTSJV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.29, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC)cc2)cc1
InChIKey: VKNDOFXTCCPRML-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.48, ALogP 5.15, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): CC1=CC(=O)NP(=O)(Oc2ccc3ccccc3c2)N1
InChIKey: PKSVLKGIROYRDK-UHFFFAOYSA-N
Target: Thioredoxin peroxidase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: O97161
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade. (Class of assay: confirmatory) [Related pubchem assays: 448 ]
Measurement: Potency = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.24, ALogP 2.95, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(C(C)C)c3nc12
InChIKey: NRMZLSBAVOBHAK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.43, ALogP 2.54, HBA 7, HBD 2, PSA 105.39, QED 0.52
Compound (SMILES): Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C
InChIKey: IDOQJONLXBRNRW-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2cccs2)n1
InChIKey: BPEFWNYEMRLDEX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.39, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: IUCYPRNFKHKSML-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.54, ALogP 6.48, HBA 4, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)CSC2=NC(N)=C(C#N)C3(CCCCC3)C2C(N)=O)cc1
InChIKey: APVLAQNCXRYPCZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.52, ALogP 3.07, HBA 6, HBD 2, PSA 122.33, QED 0.76
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: QYHRJRXWWACCON-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.32, ALogP 4.63, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): COc1ccc2nc3sc(C(=O)NCc4cccs4)c(N)c3cc2c1
InChIKey: KCYPFRNXTZDPBX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.47, ALogP 4.03, HBA 6, HBD 2, PSA 77.24, QED 0.57
Compound (SMILES): Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12
InChIKey: WVHBEUUJHVJCPR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.53, ALogP 5.47, HBA 7, HBD 2, PSA 80.9, QED 0.41
Compound (SMILES): Cc1nn2c3ccccc3nc2c2ccccc12
InChIKey: AUJZOGHAURBEIC-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 233.27, ALogP 3.34, HBA 3, HBD 0, PSA 30.19, QED 0.47
Compound (SMILES): CC(C)OCCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: TXRVAENFNVMJNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.36, ALogP 3.29, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1Cl
InChIKey: DJNJAPYZRRUAEI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.88, ALogP 2.81, HBA 7, HBD 2, PSA 115.21, QED 0.45
Compound (SMILES): COc1cc(N2C(=O)C=CC2=O)c(OC)cc1Cl
InChIKey: MSIOXKFUOIDOQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.67, ALogP 1.79, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCC3CCCO3)c(O)c2c1
InChIKey: ILQPFMCXGDXMRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.54, ALogP 2.67, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): Cl.c1coc(CN(Cc2ccco2)c2ncnc3c2oc2ccccc23)c1
InChIKey: BRUKSKIVHLULAH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.36, ALogP 4.77, HBA 6, HBD 0, PSA 68.44, QED 0.46
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(-c3ccccc3C#N)o1)C(C#N)=C(N)O2
InChIKey: LQCITFUQIIMVHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.35, ALogP 3.07, HBA 6, HBD 2, PSA 124.65, QED 0.74
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: YSDQOZUSMVZHIZ-RVDMUPIBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.39, ALogP 4.14, HBA 5, HBD 1, PSA 98.85, QED 0.43
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc2ccccc12
InChIKey: AXQXOGUORKNQPH-XMHGGMMESA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.53, ALogP 5.05, HBA 5, HBD 1, PSA 62.55, QED 0.44
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4cccnc4)c3)nc2c1
InChIKey: WLLYEFVBFLDLKE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.39, ALogP 4.7, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: MXJGTNPNGGFSJA-XLNRJJMWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.44, ALogP 5.69, HBA 5, HBD 0, PSA 88.95, QED 0.23
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2
InChIKey: BQBORCXDKZDXKB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.26, ALogP 2.03, HBA 7, HBD 1, PSA 103.59, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(OC)c1
InChIKey: BODDTBHDZXKEHQ-ATVHPVEESA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  47130 nM (pChEMBL 4.327000141143799)
Descriptors: MW 379.41, ALogP 3.67, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): Cc1ccccc1Oc1ncnc2oc(-c3ccccc3)cc12
InChIKey: ATKPLDDGMIKJMB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.33, ALogP 4.99, HBA 4, HBD 0, PSA 48.15, QED 0.53
Compound (SMILES): OC(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)Cn1c2ccccc2c2ccccc21
InChIKey: BKQACYCBLLJVJL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.35, ALogP 5.34, HBA 3, HBD 1, PSA 34.39, QED 0.44
Compound (SMILES): N#CCSc1nc2nncc-2c(O)n1-c1ccccc1Br
InChIKey: CSYKWQGRWOVLDG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.21, ALogP 2.85, HBA 7, HBD 1, PSA 87.62, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3ccccc3)o2)c([N+](=O)[O-])c1
InChIKey: PGXSGDSKKLJRNW-ATVHPVEESA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.35, ALogP 4.51, HBA 6, HBD 0, PSA 94.94, QED 0.29
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)nc2c1oc1ccccc12
InChIKey: NZJYEHDRBBHUHM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.39, ALogP 3.3, HBA 7, HBD 0, PSA 82.29, QED 0.29
Compound (SMILES): Oc1nc(-c2ccccn2)nc2sc(-c3ccccc3)cc12
InChIKey: IKCQYPIFZFLJAS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 305.36, ALogP 4.13, HBA 5, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)nc1
InChIKey: CMCFKXITKZPDJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.24, ALogP 2.53, HBA 6, HBD 0, PSA 70.27, QED 0.71
Compound (SMILES): O=C(CCl)N(c1ccccc1)C1CCCCC1
InChIKey: WDAVIQBJLVXQGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 251.76, ALogP 3.59, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccc(-n2cccc2/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1
InChIKey: TYNJPKWWVKKUQA-ISFDWQSPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 417.45, ALogP 3.75, HBA 7, HBD 1, PSA 96.18, QED 0.65
Compound (SMILES): CCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1
InChIKey: HQGLOCBEIOZESH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) incubated for 10 mins
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 265.7, ALogP 1.91, HBA 6, HBD 3, PSA 96.95, QED 0.78
Compound (SMILES): CCC(C)(C)n1nnnc1CN1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIKey: IXRJMJJIIIJPOS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.52, ALogP 2.57, HBA 9, HBD 0, PSA 95.99, QED 0.6
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccc(F)cc2)nc1N
InChIKey: WEZNDFHHRQIFQS-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.27, ALogP 3.6, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Cl)cc2Cl)CC1
InChIKey: HJKNTECFBOMCNX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.78, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N1CCCCCC1
InChIKey: KXKUJXHQKMLKTO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.43, ALogP 4.63, HBA 6, HBD 0, PSA 115.82, QED 0.48
Compound (SMILES): O=C(Nc1nccs1)c1cn2ccccc2n1
InChIKey: AZKRMACHMNKWOA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.28, ALogP 2.04, HBA 5, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIKey: ZELFHSXQFBBQEA-VKAVYKQESA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 411.55, ALogP 4.26, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): c1ccc(C(NCCNC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: DTZDSNQYNPNCPK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 12043 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.55, ALogP 5.74, HBA 2, HBD 2, PSA 24.06, QED 0.35
Compound (SMILES): COc1c(N2CCN(C(S)=NCc3ccccc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: RJUHANIGRUFSBE-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5550 nM (pChEMBL 5.25600004196167)
Descriptors: MW 524.62, ALogP 4.18, HBA 6, HBD 2, PSA 87.37, QED 0.29
Compound (SMILES): Nc1cc2nsnc2cc1Br
InChIKey: CDEJXRZSAIZTRF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.09, ALogP 2.04, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: NCJQKGAMIKLLJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.5, ALogP 3.28, HBA 6, HBD 2, PSA 92.89, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WAUBPIYCKFHHSE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.79, ALogP 3.9, HBA 5, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1F
InChIKey: WERYBLQJNJVGPJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.31, ALogP 3.59, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1
InChIKey: XXDAXGKPCUCYLG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): Cc1c(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)oc2ccccc12
InChIKey: ATZFJFSDKLYBSV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.43, ALogP 1.88, HBA 9, HBD 1, PSA 126.53, QED 0.48
Compound (SMILES): CCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1
InChIKey: WKSZIBZOOSVTRT-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.32, ALogP 4.49, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): Cc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCC3CCCO3)c(O)c2c1
InChIKey: FXJLWLDIEQRBNW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 455.54, ALogP 2.98, HBA 6, HBD 2, PSA 108.83, QED 0.59
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2
InChIKey: BOLXNUKGWDVNGT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 260.32, ALogP 2.68, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: ZUHNSEPBGTTZQI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.36, ALogP 4.59, HBA 6, HBD 0, PSA 78.88, QED 0.38
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C#N)C1
InChIKey: HNCBLYGQFOIUEM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.35, ALogP 2.28, HBA 7, HBD 1, PSA 129.48, QED 0.66
Compound (SMILES): c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1
InChIKey: UNZVMUFMYNIQFQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.43, ALogP 4.43, HBA 6, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): CCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2O)cc1
InChIKey: GIPVMPWRQKFQJJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.53, ALogP 5.43, HBA 6, HBD 2, PSA 72.2, QED 0.44
Compound (SMILES): [Cl-].c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1
InChIKey: HZNOTDLDRPBHDI-UHFFFAOYSA-M
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.36, ALogP 4.33, HBA 0, HBD 0, PSA 3.88, QED 0.38
Compound (SMILES): CC(=O)n1cc(N(C(=O)CCl)c2ccccc2)c2ccccc21
InChIKey: WBOSXUZOTDUZFB-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 326.78, ALogP 4.2, HBA 3, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)CC1
InChIKey: WRPAVBMCYAETTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.5, ALogP 2.48, HBA 6, HBD 0, PSA 62.85, QED 0.51
Compound (SMILES): Cn1c(-c2ccc(Br)o2)nc2cc(Br)ccc21
InChIKey: RWFILZXCLJOOIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.02, ALogP 4.36, HBA 3, HBD 0, PSA 30.96, QED 0.65
Compound (SMILES): COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F.Cl
InChIKey: AGPVRVPBLAKESX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): CNc1sc(C(=O)c2ccccc2F)c(N)c1-c1nc2ccccc2s1
InChIKey: CDDOMAQODCBJKI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.47, ALogP 5.02, HBA 6, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): CCCn1cnc2cc(NCc3ccccn3)ccc21
InChIKey: KFCSKMZRASTESH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.35, ALogP 3.45, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): O=C(Nc1nccs1)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1
InChIKey: QFQOHPYLCCJBDK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 379.51, ALogP 3.25, HBA 5, HBD 2, PSA 88.16, QED 0.81