lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1Cc2cc3cc(C)ccc3nc2S/C1=N/c1cccc(OC)c1
InChIKey: DMGPQGJJPPJHIH-GHVJWSGMSA-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 393.51, ALogP 4.79, HBA 5, HBD 0, PSA 46.95, QED 0.62
Compound (SMILES): COCC/N=c1\scc(-c2cccs2)n1/N=C(\C)c1ccco1
InChIKey: QSEXTKQPFOPHJI-JFXMLQPQSA-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 347.47, ALogP 3.69, HBA 7, HBD 0, PSA 52.02, QED 0.5
Compound (SMILES): CC1CCC/C(=N\NC(=S)Nc2ccccc2)C1
InChIKey: RQRCEVNKLAYFPF-DTQAZKPQSA-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 261.39, ALogP 3.54, HBA 2, HBD 2, PSA 36.42, QED 0.63
Compound (SMILES): CN(C)/C=N/c1nc(-c2ccc3ccccc3c2)cs1
InChIKey: WTRMIIJZSVOYJC-GZTJUZNOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 281.38, ALogP 4.18, HBA 3, HBD 0, PSA 28.49, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3CCC(CC(C3)C1)C2
InChIKey: WILUWTLJUAVETM-UFFVCSGVSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5067 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.31, ALogP 4.12, HBA 5, HBD 2, PSA 104.83, QED 0.42
Compound (SMILES): Cc1ccsc1/C=N/Nc1ccc(C(=O)O)cc1
InChIKey: OFZVMVBCQIDHQW-RIYZIHGNSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 260.32, ALogP 3.2, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1O
InChIKey: MUTZDQVHBZCYEX-VFCFBJKWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.56, ALogP 3.35, HBA 6, HBD 3, PSA 88.4, QED 0.36
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)o1
InChIKey: PNASZGKAFKRRQX-OVCLIPMQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.28, ALogP 2.57, HBA 5, HBD 1, PSA 97.74, QED 0.53
Compound (SMILES): CN(C)/C=N/c1sc2c(c1C#N)CCC2
InChIKey: LMUYFGDTLHZRRW-NTUHNPAUSA-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 219.31, ALogP 2.33, HBA 3, HBD 0, PSA 39.39, QED 0.57
Compound (SMILES): CN1C(=O)/C(=N/OC(=O)c2ccccc2Br)c2ccccc21
InChIKey: NNYFUJSONPCTFT-NBVRZTHBSA-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 359.18, ALogP 2.99, HBA 4, HBD 0, PSA 58.97, QED 0.61
Compound (SMILES): Oc1ccc(/C=N/n2c(-c3ccco3)cs/c2=N\c2cccnc2)c(O)c1
InChIKey: GCIWFUYKVSPVTR-QLBZYLJCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.41, ALogP 3.73, HBA 8, HBD 2, PSA 96.14, QED 0.53
Compound (SMILES): CCOC(=O)/C(C#N)=N/Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: XULZTSNFDLCGFC-QGOAFFKASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.34, ALogP 1.34, HBA 8, HBD 1, PSA 101.41, QED 0.51
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c1C
InChIKey: WATAXJWZQCJLGM-HNENSFHCSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.45, ALogP 2.34, HBA 8, HBD 0, PSA 88.35, QED 0.7
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C(C)(C)C)cc1
InChIKey: FPDMXLIDOJCXGJ-PXLXIMEGSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.51, ALogP 4.37, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccccn2)cc1
InChIKey: PCBFIUXFHFMWGB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.32, ALogP 1.91, HBA 4, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1O
InChIKey: KTAMRCUYDRGVRT-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.35, ALogP 2.65, HBA 5, HBD 3, PSA 95.94, QED 0.49
Compound (SMILES): C/C(=N/Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)cc1
InChIKey: LFPIXOGEWFJVKC-PKAZHMFMSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2077 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.45, ALogP 5.35, HBA 5, HBD 2, PSA 70.4, QED 0.36
Compound (SMILES): CN(C)/N=C/c1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: MUASEFQKQYQKJF-RIYZIHGNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.33, ALogP 3.14, HBA 8, HBD 0, PSA 115.02, QED 0.45
Compound (SMILES): COc1ccccc1NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O
InChIKey: TXCODSUFKLMVKJ-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 336.35, ALogP 2.53, HBA 5, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccccc2)n(C)c1=O
InChIKey: MDLZUHWOYJMSAN-RGVLZGJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.46, ALogP 1.99, HBA 9, HBD 1, PSA 86.21, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)ccc1O
InChIKey: KWTAENBVPLPUEP-ZMOGYAJESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.51, ALogP 4.33, HBA 6, HBD 3, PSA 99.6, QED 0.23
Compound (SMILES): Cc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C
InChIKey: GLNBXMSBVDXZQR-FRKPEAEDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.26, ALogP 2.93, HBA 5, HBD 2, PSA 89.75, QED 0.81
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1O
InChIKey: ZNZCTHUQKZRSPD-DEDYPNTBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.36, ALogP 2.96, HBA 5, HBD 2, PSA 75.85, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(=O)c2cccs2)cc1
InChIKey: GLEHBDPQZSOWAG-OQLLNIDSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.34, ALogP 2.47, HBA 4, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIKey: VBADXWNYRPZYSR-GIJQJNRQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.36, ALogP 1.77, HBA 7, HBD 0, PSA 77.44, QED 0.68
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIKey: PFBHRRFZYBILFE-ZYXIAXNZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
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 = 41080 nM (pChEMBL 4.389999866485596)
Descriptors: MW 457.45, ALogP 3.83, HBA 9, HBD 1, PSA 132.21, QED 0.25
Compound (SMILES): COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)cc3O)cc(C)nc12
InChIKey: WQLDNMHYVFKMMU-UFFVCSGVSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
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 = 28630 nM (pChEMBL 4.539999961853027)
Descriptors: MW 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.34
Compound (SMILES): CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C
InChIKey: BXUSIJOVPNGAQQ-ALZGGJCBSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 164.57 nM (pChEMBL 6.78000020980835)
Descriptors: MW 497.57, ALogP 2.83, HBA 8, HBD 1, PSA 124.45, QED 0.38
Compound (SMILES): Fc1ccccc1/C=N/Nc1[nH]cnc2ncnc1-2
InChIKey: PMKQGKZFVDTWEJ-BLLMUTORSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 17401 nM (pChEMBL 4.760000228881836)
Descriptors: MW 256.24, ALogP 1.89, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIKey: JQSLLFZEXIZIEQ-QGMBQPNBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.25, ALogP 4.31, HBA 4, HBD 1, PSA 46.39, QED 0.55
Compound (SMILES): CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C
InChIKey: BXUSIJOVPNGAQQ-ALZGGJCBSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 164.57 nM (pChEMBL 6.78000020980835)
Descriptors: MW 497.57, ALogP 2.83, HBA 8, HBD 1, PSA 124.45, QED 0.38
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
InChIKey: WQAGVQVBDHOHRD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 3, PSA 94.14, QED 0.48
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: QTOFVYOMOKYCEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 349.44, ALogP 3.36, HBA 5, HBD 2, PSA 71.32, QED 0.72
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2685.65 nM (pChEMBL 5.570000171661377)
Descriptors: MW 391.78, ALogP 4.84, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYSSCMBLUIEVHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.62, ALogP 5.06, HBA 5, HBD 3, PSA 83.48, QED 0.45
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: AGELYORQPXWSGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 501.67, ALogP 5.84, HBA 5, HBD 3, PSA 83.48, QED 0.35
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: IDTWGEUFPVJYSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 515.7, ALogP 6.23, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: ATFSKIZVJOMGAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.73, ALogP 6.62, HBA 5, HBD 3, PSA 83.48, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYANWDNIKGBQDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 543.75, ALogP 7.01, HBA 5, HBD 3, PSA 83.48, QED 0.24
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: HELQVBTZKVKAPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 557.78, ALogP 7.4, HBA 5, HBD 3, PSA 83.48, QED 0.21
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Affinity Biochemical interaction (Radiometric kinase assay) EUB0000209b EZH2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 572.75, ALogP 4.73, HBA 6, HBD 2, PSA 86.9, QED 0.39
Compound (SMILES): O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
InChIKey: JCKGSPAAPQRPBW-OAQYLSRUSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Inhibition of human motilin receptor
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 499.53, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
InChIKey: PNYRDVBFYVDJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 by discoverX kinome scan assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 574.77, ALogP 5.53, HBA 6, HBD 1, PSA 67.54, QED 0.25
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-LURJZOHASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MV4-11 cells expressing MLL-AF4 assessed as reduction of H3K79me2 level after 4 days by ELISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: OLZWOORXDWFBII-FZNYLWTLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme as it cleaves a non-native peptide. A synthetic substrate that can be cleaved by BACE2 having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay BACE2 activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-KEISEISYEVEFR-C(Oregon green)-KK-OH. The BACE2 enzyme is available from Enzo Life Sciences (Cat #BML-SE550). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE2 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE2 is at a final concentration of 2.5 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 uL assay buffer (100 mM Sodium Acetate, pH 4.5 (brought to pH with acetic acid), and 0.001% Tween-20). Plates are covered and incubated for 3 hours at 37° C. The reaction is stopped with the addition of 30 uL of 1.5 uM Streptavidin (Pierce, #21125).
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 298.36, ALogP 2.65, HBA 4, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIKey: IQDYBIOBYSQBQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 236.23, ALogP 0.59, HBA 3, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): C/C(=C/C(=O)Nc1cccc(C(N)=O)c1)C(=O)O
InChIKey: CTKOBEGVTXMWHC-ALCCZGGFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 248.24, ALogP 0.75, HBA 3, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2CC2C(=O)O)c1
InChIKey: RHPADPRZKCJXCF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 248.24, ALogP 0.44, HBA 3, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2=C(C(=O)O)CCC2)c1
InChIKey: FDQXEDMRIBACLZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 274.28, ALogP 1.29, HBA 3, HBD 3, PSA 109.49, QED 0.77
Compound (SMILES): CC1=C(C)C(=O)N(c2cccc(C(N)=O)c2)C1=O
InChIKey: DWVKVUXOQWIDLK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 244.25, ALogP 1, HBA 3, HBD 1, PSA 80.47, QED 0.79
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCCC(=O)O)c1
InChIKey: HPBCPSNBTRKOJM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 250.25, ALogP 0.98, HBA 3, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): CNC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: FYQRBLGGKLIYRQ-WAYWQWQTSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 247.25, ALogP 0.03, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): CNC(=O)/C=C/C(=O)Nc1cccc(C(N)=O)c1
InChIKey: FYQRBLGGKLIYRQ-AATRIKPKSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD8 catalytic domain (1611 to 1801 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 247.25, ALogP 0.03, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC2)c1
InChIKey: DDKHNAWVXVRNGN-SREVYHEPSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 287.32, ALogP 0.9, HBA 3, HBD 2, PSA 92.5, QED 0.81
Compound (SMILES): COC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: KXULAXICDCSUDZ-WAYWQWQTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD8 catalytic domain (1611 to 1801 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 248.24, ALogP 0.45, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): CC(=O)CCC(=O)Nc1cccc(C(N)=O)c1
InChIKey: LIBUWWGWCQPXRH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 234.25, ALogP 1.09, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2CCC(=O)C2)c1
InChIKey: NOUHDIGVTNVJLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 246.27, ALogP 1.09, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): O=C1Cc2cc(Cc3ccccc3)ccc2C(=O)N1O
InChIKey: ZJCFPVKFAYBDGO-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Moloney murine leukemia virus isolate Shinnick
UniProt: P03355
Assay: Inhibition of Moloney murine leukemia virus reverse transcriptase polymerase activity using Td100/Pd18 DNA-DNA substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 267.28, ALogP 2.19, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cc1ccc(Cc2ccc3c(c2)CC(=O)N(O)C3=O)cc1
InChIKey: YYMSKTLAUBTLEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 281.31, ALogP 2.5, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(F)cc3)ccc2C(=O)N1O
InChIKey: YKPACIUDZAYGDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 285.27, ALogP 2.33, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(Cl)cc3)ccc2C(=O)N1O
InChIKey: PSTMPEQPXUWBFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 301.73, ALogP 2.84, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): O=C1Cc2cc(Cc3ccc(Br)cc3)ccc2C(=O)N1O
InChIKey: YSDFBAAATRVXEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.18, ALogP 2.95, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C1Cc2cc(Cc3ccc(C(F)(F)F)cc3)ccc2C(=O)N1O
InChIKey: UBHLPWPNFMBLAM-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Moloney murine leukemia virus isolate Shinnick
UniProt: P03355
Assay: Inhibition of Moloney murine leukemia virus reverse transcriptase polymerase activity using Td100/Pd18 DNA-DNA substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.28, ALogP 3.21, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(F)cc3F)ccc2C(=O)N1O
InChIKey: RZPAXWYQFKRWJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.26, ALogP 2.47, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(C4CC4)cc3)ccc2C(=O)N1O
InChIKey: QWDXFBWNQGYOAI-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Moloney murine leukemia virus isolate Shinnick
UniProt: P03355
Assay: Inhibition of Moloney murine leukemia virus reverse transcriptase polymerase activity using Td100/Pd18 DNA-DNA substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 307.35, ALogP 3.07, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C(=O)N1O
InChIKey: FMWWGWLFONHVSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.38, ALogP 3.86, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4cccs4)cc3)ccc2C(=O)N1O
InChIKey: NKZFSAJZQUZCNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.41, ALogP 3.92, HBA 4, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O
InChIKey: NIHIMJQUTAHBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 361.37, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: LDZDWFHYMVVXGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 368.39, ALogP 3.73, HBA 4, HBD 1, PSA 81.4, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: WFHYZGGDTNGHJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.41, ALogP 3.87, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: SNIUCNZTNKUGJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.47, ALogP 3.26, HBA 5, HBD 1, PSA 91.75, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: GUEVYQFBVKIPJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.46, ALogP 2.51, HBA 5, HBD 2, PSA 117.77, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: ZQLRXYMHSMKQGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 386.41, ALogP 2.96, HBA 4, HBD 2, PSA 100.7, QED 0.53
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4F)cc3)ccc2C(=O)N1O
InChIKey: CVVARHLYYGVUHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.36, ALogP 4.14, HBA 3, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3)ccc2C(=O)N1O
InChIKey: DQGUXVBONUSNHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 479.38, ALogP 5.9, HBA 3, HBD 1, PSA 57.61, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1F
InChIKey: UOKHEOBABIBETG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.4, ALogP 4.01, HBA 4, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=C1Cc2cc(Cc3ccc(-c4ccncc4)cc3)ccc2C(=O)N1O
InChIKey: VRJSVVMRORQALQ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Moloney murine leukemia virus isolate Shinnick
UniProt: P03355
Assay: Inhibition of Moloney murine leukemia virus reverse transcriptase polymerase activity using Td100/Pd18 DNA-DNA substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.37, ALogP 3.25, HBA 4, HBD 1, PSA 70.5, QED 0.58
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: MAIBBTQWLYABNH-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 333.31, ALogP -1.59, HBA 12, HBD 3, PSA 162.91, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: KCFSAWYFAYDKQD-QMWPFBOUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 367.76, ALogP -0.94, HBA 12, HBD 3, PSA 162.91, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: XLNLUOHNKKMJIG-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.34, ALogP -1.13, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: PCCBWJONNFIZJH-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.78, ALogP -0.48, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: DEVAFUMPTPLYOY-BQVMBELUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 373.38, ALogP -0.6, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IRRXNCFETDOCCQ-AEISUSGSSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.82, ALogP 0.05, HBA 12, HBD 3, PSA 148.92, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: VBEDZGFOGYYFAA-VAKQMTRESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 0.43, HBA 12, HBD 3, PSA 148.92, QED 0.52
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: UQOODWFWVKWKPZ-TXWJGDGWSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.91, ALogP 1.08, HBA 12, HBD 3, PSA 148.92, QED 0.47
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OZWIQLJRUYENLH-BHETVNITSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 403.4, ALogP -0.63, HBA 13, HBD 3, PSA 158.15, QED 0.5
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HAPGDXOGTRCUFO-GEVFMYGYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 437.85, ALogP 0.03, HBA 13, HBD 3, PSA 158.15, QED 0.46
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: SLEKQRJDUVSCPY-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 461.85, ALogP 1.36, HBA 12, HBD 3, PSA 148.92, QED 0.4
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HLHAFTISHRHDPF-PFHKOEEOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.29, ALogP 2.01, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccccc5I)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SXSHOTNATXYYEG-MOROJQBDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 583.78, ALogP 1.69, HBA 12, HBD 3, PSA 148.92, QED 0.23