lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(O)c2)nc2ccccc2c1=O
InChIKey: SVHLCBZPEIXHDW-SSDVNMTOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 408.48, ALogP 2.92, HBA 7, HBD 2, PSA 96.58, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C/c2nc(/C=N/c3ccccc3)c(O)o2)c1
InChIKey: UTLFAESHXKAQIQ-PAADAATBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.32, ALogP 4.21, HBA 6, HBD 1, PSA 101.76, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1sc2ccccc2c1Cl
InChIKey: HTQZYIIYSDEKEQ-GIJQJNRQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.79, ALogP 3.71, HBA 4, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): COC(=O)C(C(C)=O)C1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O
InChIKey: FZLHLVFJKMISJL-FCDQGJHFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.46, ALogP 2.67, HBA 6, HBD 0, PSA 106.94, QED 0.54
Compound (SMILES): COCCCn1c(=O)/c(=C\c2ccccc2OC(C)C)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: VCTMLEXFWZBHAH-OVPFCUNLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 521.6, ALogP 2.57, HBA 8, HBD 2, PSA 130.65, QED 0.39
Compound (SMILES): COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCc2ccco2)n(-c2ccc(C)cc2)c1=O
InChIKey: OVWWMYXCLRNJCT-FFLWQSJCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 423.45, ALogP 0.74, HBA 8, HBD 1, PSA 114.33, QED 0.61
Compound (SMILES): CC/C(C)=N/Nc1nc(O)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: PMSFYEBPIBXFAM-QGMBQPNBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.42, ALogP 3.45, HBA 7, HBD 2, PSA 79.63, QED 0.67
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccc(CS(=O)(=O)c2ccccn2)c1
InChIKey: BMGWUGAVANWHFS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 50030 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.89, ALogP 3.19, HBA 6, HBD 1, PSA 111.71, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)O)c2)n1
InChIKey: LQRBZQWMQBTWDI-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 471.51, ALogP 4.61, HBA 6, HBD 2, PSA 110.52, QED 0.3
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cncc(Br)c2)cc([N+](=O)[O-])c1O
InChIKey: YDJYOAVXGQCPNH-YAXRCOADSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.17, ALogP 2.23, HBA 7, HBD 2, PSA 126.95, QED 0.45
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ncc(Br)cn1
InChIKey: USLBNUZIKJCFBJ-IJUHEHPCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.01, ALogP 3.7, HBA 5, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): O=C(NC(CO)c1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIKey: OEEGUWWPGAZRIJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.43, ALogP 3.1, HBA 3, HBD 3, PSA 81.25, QED 0.67
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n(C)c1C
InChIKey: MNYVMQOXBYGQMS-FCQUAONHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 473.58, ALogP 3.14, HBA 7, HBD 0, PSA 98.04, QED 0.51
Compound (SMILES): C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(F)cc1
InChIKey: SMLCPCWGRWUNBJ-OEAKJJBVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 320.37, ALogP 4.43, HBA 4, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): CCOc1ccc2nc(/N=C/c3nc(-c4ccc(Br)cc4)oc3O)sc2c1
InChIKey: LLFSHORTUJRLHA-UFFVCSGVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.31, ALogP 5.57, HBA 7, HBD 1, PSA 80.74, QED 0.41
Compound (SMILES): COc1ccc(C2=N[C@H](C(=O)O)CO2)cc1C(F)(F)F
InChIKey: AMEFZXXUUVZTEP-QMMMGPOBSA-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 289.21, ALogP 1.94, HBA 4, HBD 1, PSA 68.12, QED 0.92
Compound (SMILES): CN(C)CCCN(C)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KDLLVDABAMKMLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 526.69, ALogP 5.99, HBA 5, HBD 2, PSA 82.5, QED 0.3
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2ncc(Br)cn2n1
InChIKey: CMTSEFOXYKSLAH-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 - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 77800 nM (pChEMBL 4.110000133514404)
Descriptors: MW 345.2, ALogP 2.76, HBA 4, HBD 0, PSA 50.5, QED 0.73
Compound (SMILES): COc1ccc(/C(C)=N/Nc2nccnc2Cl)cc1
InChIKey: LKIIGDKMHCLJQQ-RQZCQDPDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 276.73, ALogP 2.97, HBA 5, HBD 1, PSA 59.4, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1ccccc1Br
InChIKey: PHGLYPVHENUFBX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 317.19, ALogP 3.6, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): COC(=O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3ccccc3Cl)sc2=O)c1
InChIKey: DGTOGNZHXKNONK-AUEPDCJTSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 464.33, ALogP 3.82, HBA 7, HBD 1, PSA 89.76, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/C=C/c2ccco2)cc1
InChIKey: SBGFKMDCSDBRGL-PPORRJRTSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5867 nM (pChEMBL 5.230000019073486)
Descriptors: MW 257.25, ALogP 3.3, HBA 5, HBD 1, PSA 80.67, QED 0.51
Compound (SMILES): COc1ccc(/C=N/OC(=O)Nc2ccccc2OC)cc1
InChIKey: ROUDMAIZDDWQPK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.31, ALogP 3.29, HBA 5, HBD 1, PSA 69.15, QED 0.52
Compound (SMILES): CCCCCCC[C@](O)(C(N)=O)c1cccc(Cl)c1
InChIKey: YAKWOONSXDDYMF-OAHLLOKOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human voltage-gated sodium channel 1.7 expressed in HEK293 cells assessed as changes in membranre potential after 45 mins by FRET analysis
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 283.8, ALogP 3.37, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CCCCCCC[C@@](O)(C(N)=O)c1cccc(Cl)c1
InChIKey: YAKWOONSXDDYMF-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human voltage-gated sodium channel 1.7 expressed in HEK293 cells assessed as changes in membranre potential after 45 mins by FRET analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 283.8, ALogP 3.37, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: WYSLOKHVFKLWOU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-erbalpha assessed as repression of transcription by luciferase-reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.9, ALogP 4.65, HBA 6, HBD 0, PSA 72.68, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: MMJJNHOIVCGAAP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing Gal4 ligand binding domain assessed as inhibition of transcription after 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 437.95, ALogP 4.79, HBA 6, HBD 0, PSA 75.92, QED 0.44
Compound (SMILES): CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIKey: PPUYOYQTTWJTIU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.05, ALogP 5.53, HBA 5, HBD 1, PSA 78.72, QED 0.26
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
InChIKey: BPWATVWOHQZVRP-NSHDSACASA-N
Target: Inactive protein-arginine deiminase type-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6TGC4
Assay: Colorimetric Assay: The inhibition efficacy of PAD4 inhibitors were determined by colorimetric measurement of citrulline generated by PAD4 catalyzed citrullination of BAEE. 0.2 μg PAD4 was pre-incubated with inhibitors in 100 μl buffer containing 50 mM Tris-HCl pH7.6, 5 mM CaCl2, 2 mM DTT for 0.5 hr at 37°C. The reaction was started by the addition of BAEE to 5 mM and halted 1.5 hr later with the addition of 25 μl 5 M HClO4. Then the samples were briefly centrifuged at 12000 rpm for 2 min at 4°C. and the supernatant (120 μl) were assayed for citrulline by mixing with 120 μl reagent A (0.5% w/v diacetyl monoxime and 15% w/v NaCl in water) and 240 μl reagent B (1% w/v antipyrine, 0.15% w/v ferric chloride, 25% v/v H2SO4 and 25% v/v H3PO4). The mixtures were boiled for 15 min and cooled to room temperature in ice bath. The absorbance of the reagent mixtures at 464 nm was measured by Thermo BioMate 3 spectrophotometer.
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.79, ALogP 0.86, HBA 3, HBD 4, PSA 108.07, QED 0.25
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCC(=O)O)C(=O)C(O)=C2C(C)C
InChIKey: GVFGFAZBZIUXBQ-QJUDHZBZSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 after 30 mins by fluorescence polarization assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 632.67, ALogP 4.43, HBA 10, HBD 8, PSA 213.72, QED 0.18
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCCC(=O)O)C(=O)C(O)=C3C(C)C)/C(=C/NCCCCC(=O)O)C(=O)C(O)=C2C(C)C
InChIKey: TYDUNJSZYPEPIB-MFYXSQMNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bid binding to human BCL2 expressed in Escherichia coli BL21 after 30 mins by fluorescence polarization assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 716.83, ALogP 6.77, HBA 10, HBD 8, PSA 213.72, QED 0.07
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccccc3)ccc21
InChIKey: JJNOYMXHHIWGFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.51, ALogP 4.43, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)O1
InChIKey: YZLCDNYSBSWVBY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 expressed in HEK293 cells assessed as inhibition of agonist induced cAMP release preincubated for 5 mins followed by addition of agonist by BRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.52, ALogP 4.79, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIKey: UZNNTHWEMCFBAY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 477.43, ALogP 4.25, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)O2)CC1
InChIKey: DKZVZJLNJPUMKG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Antagonist activity at mouse TAAR1 expressed in HEK293 cells assessed as inhibition of agonist induced cAMP release preincubated for 5 mins followed by addition of agonist by BRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.58, ALogP 4.94, HBA 4, HBD 0, PSA 24.94, QED 0.56
Compound (SMILES): CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1
InChIKey: UTQHGPPEEJLEOE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 440.61, ALogP 4.61, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): COc1cc2c(cc1O)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIKey: FQPSOJRHFJUUMC-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to D1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIKey: NWWFPYSNQAXIIL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.43, ALogP 4.25, HBA 4, HBD 3, PSA 73.47, QED 0.39
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1
InChIKey: ZOGKILKEYWBJEA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 533.54, ALogP 5.54, HBA 4, HBD 3, PSA 73.47, QED 0.31
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: GAIFLIMMWOGFDB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 467.42, ALogP 4.79, HBA 4, HBD 3, PSA 73.47, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CCCCN(C)C)cc1
InChIKey: DSVLRAFSVRGJNW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition Assay: All compounds were tested for inhibition of SIRT1 and SIRT2 using human recombinant enzymes available in the Fluor de Lys fluorescence-based assay kit (BIOMOL, AK555, AK556). All other required reagents were provided in the kit which was stored at −78° C. Before use, small aliquots of each enzyme (2-3 μL) were prepared, snap frozen in liquid nitrogen and stored at −78° C. Fresh dilutions of compounds were prepared in DMSO and further diluted in assay buffer. NAD+ (12.5 ΞL at 4 mM) and Fluor de Lys SIRT1 or SIRT2 (12.5 μL at 100 μM) in assay buffer were added to a white 96 well plate, followed by compound (10 μL) and lastly enzyme (15 μL, 0.07 U/μL or SIRT1 and 0.3 U/μL for SIRT2). After incubation for 1 h at 37° C. a developer solution (50 μL) was added to each reaction. The developer solution contained 38 μL buffer, 10 μL developer and 2 μL nicotinamide (50 mM) per reaction. The plate was then incubated for 45 min at rt and then read using a Spectra Max Gemini fluorimeter with an excitation wavelength of 355 nm and an emission wavelength of 460 nm.
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 412.56, ALogP 3.79, HBA 4, HBD 3, PSA 73.47, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC2COC(c3ccccc3)(c3ccccc3)O2)CC1
InChIKey: NVQUZQNWBJQXMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HeLa cell membranes after 30 mins by TopCount liquid scintillation counting method
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: NXZNYBUBXWWKCP-DNRQZRRGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 in PBMC after 30 mins by gamma counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1
InChIKey: DUYGYKLNIICLLA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.41, ALogP 3.61, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=S)NC(=O)c4ccccc4)cc23)CC1
InChIKey: WLVQDSCVFJYKIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 390.51, ALogP 4.01, HBA 3, HBD 3, PSA 60.16, QED 0.59
Compound (SMILES): CS/C(N)=N/c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: HZHTUXHQJREQFM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.43, ALogP 3.2, HBA 3, HBD 2, PSA 57.41, QED 0.66
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(C/N=C(\N)c4cccs4)cc23)CC1
InChIKey: KKBONEJWYQUWTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.49, ALogP 3.85, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
InChIKey: WGYPAJVJMXQXTR-ABNZCKJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GSHR1a transfected in CHOK1 cells co-expressing Galpha16 assessed as increase in Ca2+ release by aequorin assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIKey: ZHUPKALTWVLYNU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 assessed as tonic inhibition by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.59, ALogP 5.12, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: KTGYQSLCEGJTLM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 assessed as tonic inhibition by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 552.69, ALogP 5.79, HBA 5, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccccc1O
InChIKey: BGVXUADKPAJQBF-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 242.25, ALogP 3.43, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: LHMBGXCQBZFVCE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 336.46, ALogP 3.99, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)CC1
InChIKey: FGOJTWGOHRIUFP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: XGAXVNUTGQANPL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 338.48, ALogP 4.08, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CCS/C(N)=N/c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1
InChIKey: GKCVFRNVLPULEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 314.46, ALogP 3.59, HBA 3, HBD 2, PSA 57.41, QED 0.67
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1
InChIKey: ZJYHULVNOMALBG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 assessed as tonic inhibition by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl
InChIKey: WEAJZXNPAWBCOA-INIZCTEOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Caliper Mobility-Shift Assay: To a 96-well plate, 20 μL, of 10 μM FL-cGMP as the substrate was added; then 1 μL, of solution of the compound in DMSO or DMSO solution without compound was added, and then 29 μL of 1.38 ng/μL PDE-5A enzyme buffer (100 mM Hepes pH 7.5, 5 mM MgCl2, 0.002% Brij-35) was added. The maximum final concentration of the compound was 10 μM. The plate was incubated at 30° C. for 1 h, and 20 μL of 70 μM EDTA was then added to stop the reaction. 26 μL of solution of each well was transferred to a 384-well plate.
Measurement: IC50 = 17.32 nM (pChEMBL 7.760000228881836)
Descriptors: MW 483.96, ALogP 2.43, HBA 9, HBD 3, PSA 125.39, QED 0.42
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: WSNODXPBBALQOF-VEJSHDCNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.54, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.27
Compound (SMILES): NC(=O)c1cc(-c2cncnc2)cc2cc[nH]c12
InChIKey: CIBNXPOIIAIISL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK-alpha
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIKey: ATIIMPVWPLDRSW-AQTBWJFISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 462.56, ALogP 4.18, HBA 6, HBD 3, PSA 100.19, QED 0.37
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: HSTYENZAXRTDNP-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.47, ALogP 2.53, HBA 7, HBD 3, PSA 117.26, QED 0.56
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: MNROLFUOLVMVKW-ATVHPVEESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 448.53, ALogP 4.5, HBA 6, HBD 3, PSA 100.19, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: KLYOKJDELSPRDU-WQLSENKSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 386.46, ALogP 2.61, HBA 6, HBD 3, PSA 100.19, QED 0.6
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCO)cc1
InChIKey: LFWPDIWWAQIGSW-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 416.48, ALogP 1.97, HBA 7, HBD 4, PSA 120.42, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: IGWUXPFABXHPLJ-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 400.49, ALogP 2.95, HBA 6, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: CZOHIJSWNBOVJE-LGMDPLHJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 1.93, HBA 5, HBD 3, PSA 90.54, QED 0.63
Compound (SMILES): COCCOCCOCCOCCN(C)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: AMOZPNFTPZCWKP-FXBPSFAMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 576.7, ALogP 3.02, HBA 10, HBD 2, PSA 128.32, QED 0.2
Compound (SMILES): COCCOCCOCCOCCNS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: OEHDHLJQYLJHHS-SILNSSARSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 562.67, ALogP 2.68, HBA 10, HBD 3, PSA 137.11, QED 0.18
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCc2c[nH]cn2)cc1
InChIKey: AFMQUOLJZIETKV-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 466.55, ALogP 2.95, HBA 7, HBD 4, PSA 128.87, QED 0.31
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: UUUKAWSXNWPUHW-PDGQHHTCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.58, ALogP 5.12, HBA 6, HBD 3, PSA 100.19, QED 0.35
Compound (SMILES): CN(c1ccccn1)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: IHOIRURKGWDCHK-VBKFSLOCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 463.54, ALogP 3.92, HBA 7, HBD 2, PSA 104.29, QED 0.43
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: TXWFROAATAZXFK-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.47, ALogP 1.87, HBA 7, HBD 5, PSA 150.06, QED 0.25
Compound (SMILES): CNS(=O)(=O)Cc1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: FUZBMVCWAVMNGW-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 400.49, ALogP 2.75, HBA 6, HBD 3, PSA 100.19, QED 0.57
Compound (SMILES): NS(=O)(=O)Cc1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: NWJBWUFQUJNFKY-GHXNOFRVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 386.46, ALogP 2.49, HBA 6, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(CS(=O)(=O)NCCO)cc1
InChIKey: XSTAWOGBOKIKIE-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.51, ALogP 2.11, HBA 7, HBD 4, PSA 120.42, QED 0.43
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)NCCOCCO)cc1
InChIKey: YYFFSHNCRZXJNQ-PTNGSMBKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 460.54, ALogP 1.99, HBA 8, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: JGBCHSGVRWYCES-WQLSENKSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 371.44, ALogP 3.1, HBA 6, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OCCCN(C)C)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: MOSNATYSIYEVTF-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 499.04, ALogP 5.31, HBA 7, HBD 1, PSA 82.61, QED 0.3
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@H](O)CN4CCCC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VVQWZQWJWMTPJY-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 541.07, ALogP 4.81, HBA 8, HBD 2, PSA 102.84, QED 0.3
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCNCC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SLGRRBVHGIPHNQ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 530.57, ALogP 5.48, HBA 7, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: HLHNFPFYQRRGPP-MSOLQXFVSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.07, ALogP 5.84, HBA 7, HBD 1, PSA 82.61, QED 0.33
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(O[C@@H]4CCCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: HLHNFPFYQRRGPP-QZTJIDSGSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.07, ALogP 5.84, HBA 7, HBD 1, PSA 82.61, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1
InChIKey: BDOARDSSTXIEQY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 625.78, ALogP 3.16, HBA 11, HBD 4, PSA 161.81, QED 0.22
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(-n2[nH]c(=O)c3ccccc32)c2cc[nH]c2n1
InChIKey: SOGQEYCMJSZFEE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 498.59, ALogP 3.87, HBA 8, HBD 3, PSA 107.1, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(N2CCc3ccccc32)c2cc[nH]c2n1
InChIKey: PBRMEEVTCOKOPT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 483.62, ALogP 4.93, HBA 7, HBD 2, PSA 72.55, QED 0.4
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(F)c2)C1
InChIKey: CGLNKCUZVMEOBR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 485.57, ALogP 5.18, HBA 6, HBD 4, PSA 111.96, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nn(CC3CCCO3)cc2-c2ccnc3[nH]ccc23)cc1
InChIKey: UVGSPPQDSXBTJW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 6195 nM (pChEMBL 5.210000038146973)
Descriptors: MW 478.56, ALogP 5.92, HBA 5, HBD 3, PSA 96.86, QED 0.28
Compound (SMILES): O=C(c1no[n+]([O-])c1C(=O)c1csc2ccccc12)c1csc2ccccc12
InChIKey: VGVCAZDGILAXDP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.44, ALogP 4.2, HBA 7, HBD 0, PSA 87.11, QED 0.33
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]nc(-c5cn(Cc6ccccc6)nn5)c4c3)nn2)cc1
InChIKey: VUWOSKCPLJROAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.49, ALogP 4.18, HBA 7, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(-c3ccnc(N)n3)cc2C(N)=O)c1C
InChIKey: JJJSCYSPSKBQAX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.36, ALogP 2.44, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/C1C(=O)CCCC1=O
InChIKey: CDPKTHUSHRPDME-SSDVNMTOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 399.47, ALogP 4.24, HBA 7, HBD 0, PSA 82.03, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
InChIKey: APUCFXHENVUXCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.3, HBA 3, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): NC(=O)CN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21
InChIKey: DQOUSLSVCJTTBK-ZCXUNETKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.46, ALogP -0.15, HBA 8, HBD 1, PSA 127.73, QED 0.47