lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(CO)NC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: MUVIGRWGFVEPMC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 527.67, ALogP 6.1, HBA 5, HBD 4, PSA 108.28, QED 0.22
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: YKYRQCWLYUTVIE-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.41, ALogP 2.96, HBA 4, HBD 3, PSA 100.87, QED 0.67
Compound (SMILES): Clc1ccccc1/C=N/NC1=Nc2cccc3cccc1c23
InChIKey: GWWLAHNKGIJBJK-RGVLZGJSSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.77, ALogP 4.51, HBA 3, HBD 1, PSA 36.75, QED 0.55
Compound (SMILES): CCN(CCN(C)C)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: SNPDDTDGUJYLJZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.69, ALogP 5.99, HBA 5, HBD 2, PSA 82.5, QED 0.3
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccccc1
InChIKey: MEBSBNKWSNUCMP-PXLXIMEGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.42, ALogP 4.63, HBA 4, HBD 1, PSA 50.17, QED 0.41
Compound (SMILES): COc1ccc2o/c(=N/NC(=O)c3cccs3)c(C(N)=O)cc2c1
InChIKey: XNEPDLOZYPQVLD-KNTRCKAVSA-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 343.36, ALogP 1.85, HBA 6, HBD 2, PSA 106.92, QED 0.7
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1
InChIKey: RWKDVIAVTRRJIR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 437.51, ALogP 4.19, HBA 6, HBD 2, PSA 91.73, QED 0.42
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c(O)cccc12
InChIKey: YGKFZWJWKPZPQM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.29, ALogP 2.98, HBA 4, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C(C)=O)c(O)c3c2OC(C(C)(C)O)C3)c(O)c1C(C)=O
InChIKey: OUNVYFMBWBYCMV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 570.68, ALogP 5.68, HBA 9, HBD 5, PSA 153.75, QED 0.18
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: QXBHVMNLTVALLC-VGOFMYFVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 290.3, ALogP 2.02, HBA 5, HBD 2, PSA 106.69, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2Cl)[nH]n1
InChIKey: NGTFUXJDJXYJLE-LSHDLFTRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.7, ALogP 4.12, HBA 5, HBD 2, PSA 96.44, QED 0.26
Compound (SMILES): COc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)c(O)c1
InChIKey: DXLLZYNZZVASQO-DEDYPNTBSA-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 343.45, ALogP 2.83, HBA 4, HBD 3, PSA 65.88, QED 0.43
Compound (SMILES): O=C(CCl)c1c[nH]c(/C=N/Nc2ccc(F)cc2)c1
InChIKey: PQXQYPCWTAHEQX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.7, ALogP 3.02, HBA 3, HBD 2, PSA 57.25, QED 0.38
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccco1
InChIKey: CDCSQMAEKYJHEA-XDHOZWIPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.38, ALogP 2.57, HBA 4, HBD 2, PSA 83.7, QED 0.61
Compound (SMILES): CN(C)c1c(NC(=O)c2c(F)cccc2F)cccc1-c1nc2sccn2c1-c1ccnc(Nc2cccc(N3CCOCC3)c2)n1
InChIKey: SYVFMRBHXSGATD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 652.73, ALogP 6.7, HBA 10, HBD 2, PSA 99.92, QED 0.19
Compound (SMILES): Cc1ccc2nc(N3C(=O)/C(=C4\C(=O)Nc5ccccc54)NC3=S)sc2c1
InChIKey: MNDIFMWROHMXIZ-CCEZHUSRSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 392.47, ALogP 3.19, HBA 5, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): CC(CNc1ccccc1Cl)C(=O)O
InChIKey: DSDKOLURBSSDBP-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 213.66, ALogP 2.47, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C/C(C)=C\C(=O)/C=C(\C)[C@@H]2O
InChIKey: VUURQISRHJCAJY-HVQYRQBMSA-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 360.41, ALogP 2.19, HBA 6, HBD 1, PSA 89.9, QED 0.6
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1
InChIKey: GHMJCERKBJPSIR-BNLBYEDMSA-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 = 6965 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1222.66
Compound (SMILES): Cc1ccc(C(=O)C=CNNC(=O)c2ccccc2)cc1
InChIKey: KBGGSOWNTANCBX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.33, ALogP 2.63, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): N#CC(=Cc1cccs1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: DBBZPGMSSKBDQM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.85, ALogP 5.59, HBA 4, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): COc1ccc2c(c1)CC(C)C/C2=N\NC(=O)c1ccco1
InChIKey: XMYAAEJVBOJWNL-OBGWFSINSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.34, ALogP 3, HBA 4, HBD 1, PSA 63.83, QED 0.89
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4ccccc4)cc[nH]c3=O)nc12
InChIKey: WBQBMMMQJSJEJT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.52, ALogP 3.21, HBA 6, HBD 4, PSA 106.27, QED 0.36
Compound (SMILES): COc1ccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)cc1
InChIKey: VVQQRUZZQQSDEI-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.36, ALogP 2.52, HBA 6, HBD 3, PSA 96.11, QED 0.46
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccnc2)oc2nc(-c3ccccc3)cc(-c3ccco3)c12
InChIKey: XPSUEJCKLSFOGT-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 423.43, ALogP 4.5, HBA 7, HBD 2, PSA 119.54, QED 0.32
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc[nH]1
InChIKey: AYJHJSHUPHLAEL-LZYBPNLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.71, ALogP 3.2, HBA 3, HBD 3, PSA 77.48, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1
InChIKey: LEWBNSYNYCHEOD-UBKPWBPPSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 317.69, ALogP 2.98, HBA 7, HBD 0, PSA 99.35, QED 0.42
Compound (SMILES): O=C(NN=Cc1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: PQRCICYGWACMGJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.41, ALogP 3.98, HBA 7, HBD 2, PSA 126.42, QED 0.28
Compound (SMILES): CN1/C(=C/C=C/c2n(C)c3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[n+]2C)C(C)(C)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: MYQXDERWPVRDCS-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  42200 nM (pChEMBL 4.375)
Descriptors: MW 434.48, ALogP 4.14, HBA 6, HBD 0, PSA 98.33, QED 0.35
Compound (SMILES): O=C(Cc1ccc(-c2cccnc2)cc1)Nc1ccc(SC(F)F)cc1
InChIKey: WQFGNANQTYLQBP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 370.42, ALogP 5.24, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)NN/C=C/C(=O)c2ccccc2)c1
InChIKey: NBAUFXHBMACIBE-ZHACJKMWSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.33, ALogP 2.63, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): Cc1cc(/C=N/NC(N)=S)c(O)c(/C=N/NC(N)=S)c1
InChIKey: OLUYNXKJNKHQEW-VHUAAIQRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.41, ALogP 0.03, HBA 5, HBD 5, PSA 121.05, QED 0.3
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)C2CCCC2)c1O
InChIKey: RYOSCEOKCUMBIX-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.34, ALogP 2.43, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): Nc1ncnc2c1C(=O)NCCN2
InChIKey: SQHVNLMMXFILAH-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 179.18, ALogP -0.79, HBA 5, HBD 3, PSA 92.93, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O
InChIKey: SEHBGEMUSZFVRB-GUJRAXHGSA-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 434.45, ALogP 3.5, HBA 8, HBD 6, PSA 146.77, QED 0.2
Compound (SMILES): Brc1cnc2[nH]cc(-c3ccccc3)c2c1
InChIKey: OADRBDVURCEKRP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 273.13, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1cccc(O)c1
InChIKey: IULBSBHDDPSBTC-UBKPWBPPSA-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 298.22, ALogP 1.43, HBA 6, HBD 2, PSA 93.5, QED 0.82
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1cccc(C(F)(F)F)c1
InChIKey: FFAOMOPVKINECV-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 434.47, ALogP 5.21, HBA 6, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccncc2)cc1
InChIKey: VOXXNSOMSGHJJR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccc(O)cc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: ZQJVVICZLBJUTJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 567.62, ALogP 5.43, HBA 8, HBD 3, PSA 138.64, QED 0.1
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(=O)c1ccc2c(c1)OCCO2
InChIKey: KDSNKJHSVLPFHX-BSNOEWQHSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 322.36, ALogP 3.28, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c2ncnn12
InChIKey: GUMIRECWDDFABT-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.62, ALogP 1.22, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccccc1
InChIKey: AFUQSDBRKCJRDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT3
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant STK33 using myelin basic protein as substrate incubated for 15 mins before initiation of kinase reaction measured after 1 hr by ADP-glo assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 341.37, ALogP 3.84, HBA 3, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): C=CCn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21
InChIKey: ZYZHGKLZZMTSTC-AFUMVMLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 384.44, ALogP 3.9, HBA 5, HBD 1, PSA 68.51, QED 0.3
Compound (SMILES): CNC(=S)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: ZDCSFYWSIXXVFZ-MDWZMJQESA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 284.41, ALogP 1.01, HBA 5, HBD 2, PSA 48.89, QED 0.49
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CC(=O)c3ccc(Cl)cc3Cl)c2=O)cc1
InChIKey: DAIZAQYOXCJXEB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  5470 nM (pChEMBL 5.26200008392334)
Descriptors: MW 439.68, ALogP 4.89, HBA 6, HBD 0, PSA 70.42, QED 0.51
Compound (SMILES): CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)Nc1cccc2ccccc12
InChIKey: HYKMCSRHXOSJAQ-BRJLIKDPSA-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 485.34, ALogP 4.02, HBA 5, HBD 3, PSA 115.04, QED 0.33
Compound (SMILES): COc1ccc(/N=C2\S/C(=C\c3ccc(OC(C)C(=O)O)c(OC)c3)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: HPOHKGREBAHZOG-DQLZYPLSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 571.66, ALogP 5.88, HBA 7, HBD 2, PSA 113.45, QED 0.23
Compound (SMILES): COc1ccccc1/C=N/NC(=O)COCC(=O)N/N=C/c1ccccc1OC
InChIKey: WTGXBSLLROUCTE-XHQRYOPUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.42, ALogP 1.32, HBA 7, HBD 2, PSA 110.61, QED 0.46
Compound (SMILES): C/C(CC(=O)Nc1cccc2c1CCCC2)=N\NC(=O)COc1ccccc1
InChIKey: LWRHNLMRDYPQSJ-LFVJCYFKSA-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 379.46, ALogP 3.47, HBA 4, HBD 2, PSA 79.79, QED 0.57
Compound (SMILES): Cn1ncc(/N=C/c2c(O)ccc3ccccc23)c1C(=O)Nc1cccc(Cl)c1
InChIKey: TXOZHPIBSHQBCN-WYMPLXKRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.86, ALogP 4.94, HBA 5, HBD 2, PSA 79.51, QED 0.47
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: UMVYMGQYUFWUCQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 49940 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.16, ALogP 3.2, HBA 5, HBD 1, PSA 83.14, QED 0.4
Compound (SMILES): c1ccc(-c2cccc3nccn23)cc1
InChIKey: VBNVOUSYMPNLEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 194.24, ALogP 3, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): CCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1N1CCCC1
InChIKey: WLLUQXGGNFUQGM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 411.43, ALogP 1, HBA 11, HBD 2, PSA 149.58, QED 0.43
Compound (SMILES): CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1
InChIKey: YRVHWCZERXVDLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 2.65, HBA 6, HBD 2, PSA 90.04, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIKey: PMRKFRFDZLLUHF-GZTJUZNOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.38, ALogP 2.93, HBA 4, HBD 2, PSA 62.72, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)CC3(CC(c4ccccc4F)=NO3)C2=O)cc1
InChIKey: VCAPWFCJAKYLBZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.34, ALogP 2.66, HBA 5, HBD 0, PSA 68.2, QED 0.79
Compound (SMILES): C=CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccccn1
InChIKey: RCILJVFUXLFXOT-NWLJRCHWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.41, ALogP 3.72, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): N#Cc1cccc(C(C#N)c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)c1
InChIKey: DHGDPGJTVBAFBB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50 ~ 693 nM (pChEMBL 6.158999919891357)
Descriptors: MW 455.32, ALogP 4.73, HBA 5, HBD 0, PSA 82.47, QED 0.45
Compound (SMILES): C/C(=N\NC(=S)NC(C)C)c1ccc(Cl)s1
InChIKey: AAHNUVPXJPBMQI-NTUHNPAUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.83, ALogP 3, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NNC(c2ccccc2)C1
InChIKey: WGYAMRMJVUNILQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.88, ALogP 5.29, HBA 3, HBD 2, PSA 57.25, QED 0.49
Compound (SMILES): Cc1ccccc1/C=c1\s/c(=C\C(=O)C(C)(C)C)[nH]c1=O
InChIKey: RLMWOAULWUWOGM-VIYDEIPASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.41, ALogP 1.97, HBA 3, HBD 1, PSA 49.93, QED 0.92
Compound (SMILES): Clc1nnc(N/N=C/c2ccccc2)c2ccccc12
InChIKey: XWEDVIXMINEDLB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.73, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): CCCCCNC1=CC(=O)CC(c2ccccc2)C1
InChIKey: YSHXWVNUZDKYJC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 257.38, ALogP 3.8, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/C1CCCCC1
InChIKey: VFTPFOHIKZVFII-UFFVCSGVSA-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 327.35, ALogP 3.8, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): CC(/C=N/NC(=O)NC1CCCCC1)=C\c1ccccc1
InChIKey: OUECPJOXLFMCPS-FBRLRESOSA-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 285.39, ALogP 3.71, HBA 2, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(C(=O)OC)ccc21
InChIKey: MKIUSODDVDODKZ-HNENSFHCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.47, ALogP 2.86, HBA 8, HBD 0, PSA 86.96, QED 0.61
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccncc3)sc2c1
InChIKey: SOVQDOMOSMBTOR-DJKKODMXSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 345.81, ALogP 3.72, HBA 5, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): O=C(N[C@@H]1C/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)NCCOC1=O)OCC1c2ccccc2-c2ccccc21
InChIKey: CUMYZSASSKUBJQ-WODPCZBFSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  24200 nM (pChEMBL 4.616000175476074)
Descriptors: MW 625.72, ALogP 3.93, HBA 7, HBD 3, PSA 134.27, QED 0.24
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1cccnc1
InChIKey: TYHBLDCWBBNDKJ-ZVHZXABRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.4, ALogP 3.09, HBA 6, HBD 1, PSA 85.06, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(N/N=C/c3ccc(N(C)C)cc3)nc(C)c2[N+](=O)[O-])cc1
InChIKey: MQAYHVCYUJWVEG-LPYMAVHISA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 421.46, ALogP 3.96, HBA 9, HBD 2, PSA 117.81, QED 0.32
Compound (SMILES): N#Cc1cccc(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1
InChIKey: VWFPRYGEZITHRU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  553 nM (pChEMBL 6.256999969482422)
Descriptors: MW 410.86, ALogP 4.63, HBA 5, HBD 0, PSA 82.47, QED 0.49
Compound (SMILES): COc1cccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)c1OC
InChIKey: CHWMGSWLGXQDID-VHVWWYSBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.45, ALogP 2.25, HBA 5, HBD 1, PSA 68.39, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)N/N=C2\CS(=O)(=O)N(C)c3ccsc32)c1
InChIKey: XSFNPQINMXYYAI-FOWTUZBSSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 349.44, ALogP 1.97, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): CC(CN1CCCC1)C(=O)O
InChIKey: SJQNPHPIINSWQH-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay - set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 157.21, ALogP 0.8, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3OC)cc2c1
InChIKey: FOJVDGMRQOQJKL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.35, ALogP 2.95, HBA 4, HBD 2, PSA 75.71, QED 0.56
Compound (SMILES): NC(=O)C(c1ccccc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: SSDLBZQFEZMGGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.87, ALogP 3.72, HBA 4, HBD 1, PSA 77.98, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/C23CC[C@@H](O)CC2(O)CC[C@@H]2[C@@H]3CCC3(C)C(C4=CC(=O)OC4)CCC23O)cc1
InChIKey: ASPDGMQLJZMGJM-WZUIVOHASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 565.71, ALogP 3.18, HBA 8, HBD 4, PSA 131.69, QED 0.25
Compound (SMILES): OCC(CO)Nc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: PSCJSWRVCKUMSL-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.32, ALogP 1.39, HBA 5, HBD 4, PSA 94.06, QED 0.57
Compound (SMILES): CCn1ncc(/C=N\NC(=O)c2csc3ccccc23)c1C
InChIKey: TWVYSMOHNATQJB-IUXPMGMMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.4, ALogP 3.19, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): O=C(CCCCCCC(=NO)c1ncco1)Nc1cccc(-c2ccccc2)c1
InChIKey: OLUXROHNQRNJJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.47, ALogP 5.5, HBA 5, HBD 2, PSA 87.72, QED 0.21
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1cccc(Cl)c1Cl
InChIKey: SZFWPEKKTTXLRA-GIJQJNRQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.29, ALogP 4.8, HBA 5, HBD 1, PSA 43.07, QED 0.63
Compound (SMILES): CC(/C=N/N1CCN(c2ccccc2)CC1)=C\c1ccco1
InChIKey: AICSVHKDXCXLGP-BIASGTOTSA-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 295.39, ALogP 3.49, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): O=C(N/N=C\c1ccccn1)C1COc2cc3ccccc3cc2O1
InChIKey: QSXGNTWICBZJRR-NHDPSOOVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.35, ALogP 2.52, HBA 5, HBD 1, PSA 72.81, QED 0.59
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)o1
InChIKey: OQEVZSPGRGUUBM-OEAKJJBVSA-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 355.4, ALogP 4.57, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): C/C(=N\c1ccc(C)cc1)c1sc2ccccc2c1O
InChIKey: IMQYOORYIQDZTK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 281.38, ALogP 5.06, HBA 3, HBD 1, PSA 32.59, QED 0.65
Compound (SMILES): O=C(N/N=C\c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DUSPIRYSQZVKSA-MFOYZWKCSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.24, ALogP 2.73, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)c(C(=O)O)c1OC
InChIKey: VETUBKQBUDXXLN-UVHMKAGCSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 477.9, ALogP 4.97, HBA 5, HBD 3, PSA 113.01, QED 0.26
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: IGIZYZMHUYYVJM-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.36, ALogP 2.59, HBA 5, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): O=c1c(Oc2ccc3c(c2)OCO3)c(Cl)cnn1Cc1cccc2ccccc12
InChIKey: JVFYMDQJGUXYGE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  368 nM (pChEMBL 6.434000015258789)
Descriptors: MW 406.83, ALogP 4.62, HBA 6, HBD 0, PSA 62.58, QED 0.49
Compound (SMILES): COc1cccc(/N=c2\oc3ccccc3cc2-c2nc3ccccc3[nH]2)c1
InChIKey: WIJXDIGMDXANGF-VHXPQNKSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.41, ALogP 5.22, HBA 4, HBD 1, PSA 63.41, QED 0.48
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(CO)c(F)c4[nH]nc(N)c34)cc2)c1
InChIKey: WBAWCNRBKDEMDU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.42, ALogP 4.54, HBA 4, HBD 5, PSA 116.06, QED 0.33
Compound (SMILES): Nc1nc(NCc2ccccc2)cc(NCc2ccccc2)n1
InChIKey: QLGPIDFUQBUOEF-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 3.28, HBA 5, HBD 3, PSA 75.86, QED 0.65
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: UGQKUBYPHNDRKZ-YDZHTSKRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.41, ALogP 3.81, HBA 8, HBD 1, PSA 124.79, QED 0.27