lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCOCCOCCC(=O)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: QWEXCHRWEODXFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-Scopolamine from human M2 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 842.5, ALogP 4.68, HBA 11, HBD 3, PSA 161.76, QED 0.11
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)c2cc(C3CC3)c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cc2F)C[C@@H]1F
InChIKey: FPTQKVMDYLZDKY-JRHAIEFWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch clamp electrophysiology
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)NCc2ccc(C(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)c1
InChIKey: RXEJMBCCVXPPDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 662.7, ALogP 3.11, HBA 8, HBD 4, PSA 184.14, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3[S+]([O-])CC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: AMMOSDRENOSFIO-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 572.14, ALogP 4.88, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2nc3ccccc3o2)c1
InChIKey: CFJGBKHPUQNSML-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.43, ALogP 2.98, HBA 7, HBD 0, PSA 80.29, QED 0.53
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](CC)c2ccccc2)n1
InChIKey: BEQIFWRJKCTZMQ-INIZCTEOSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.39, HBA 5, HBD 2, PSA 75.6, QED 0.72
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: SEHGCFXLHSVITL-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 540.43, ALogP 6.1, HBA 4, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(F)cc1
InChIKey: KPLLBBFJDVBKOA-XXOARMOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.51, ALogP 2.13, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN(C)C(=O)CCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: HSTLCGZZOLWQFM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 956.07, ALogP 4.93, HBA 13, HBD 2, PSA 188.82, QED 0.11
Compound (SMILES): Cc1cccc(C(CCN(C)C)Oc2cccc3c2OCO3)c1.O=C(O)C(=O)O
InChIKey: MOVFBMKEQKNCOJ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 214.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 313.4, ALogP 3.8, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CCOc1cccc(-c2ccccc2)c1S(=O)(=O)NC(=O)c1cc2c(C)cc(OC)cc2o1
InChIKey: BJRFERSLVHMZIQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.53, ALogP 4.93, HBA 6, HBD 1, PSA 94.84, QED 0.42
Compound (SMILES): CSc1ccc(CC(C)C(=O)O)cc1Nc1nc(N2CC[C@H](N(C)C)C2)cc(C(F)(F)F)c1C#N
InChIKey: OAUBCWHBWJJKPG-WMCAAGNKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 507.58, ALogP 4.84, HBA 7, HBD 2, PSA 92.49, QED 0.49
Compound (SMILES): c1ccc(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)nc1
InChIKey: COUDDYHIROTBNE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 334.47, ALogP 3.85, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3c(Br)cccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YFSIMMQDICLLPC-JMPBASAESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 803.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 522.41, ALogP 2.74, HBA 7, HBD 3, PSA 133.96, QED 0.42
Compound (SMILES): CC(=O)c1cccc(CCOc2ccccc2C(N)=O)c1
InChIKey: HEERIVMCABHSJL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human full-length PARP2 expressed in bacterial expression system assessed as reduction in enzyme mediated autoPARylation using NAD+ as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by immunoblot analysis
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 283.33, ALogP 2.61, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: YQPYIJWFDFBONN-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 570.07, ALogP 4.65, HBA 10, HBD 1, PSA 111.83, QED 0.29
Compound (SMILES): CC1(CN2CCC3(CC2)CN(c2ncnnc2Oc2ccc(F)cc2C(=O)N2C4CCC2COC4)C3)CC1
InChIKey: DBKDYJJSZDWBCU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.63, ALogP 3.51, HBA 8, HBD 0, PSA 83.92, QED 0.57
Compound (SMILES): Nc1c(-c2ccc(Cl)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: VZIMYIYAQIPLOY-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 346.18, ALogP 3.36, HBA 4, HBD 3, PSA 100.45, QED 0.49
Compound (SMILES): COC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N3CCC(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
InChIKey: FLMMCKAIYLDKIN-PBKIRHPCSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1248.22
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2nnn[nH]2)c1
InChIKey: AKRUMYSMKQACHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 261.24, ALogP 0.17, HBA 6, HBD 2, PSA 109.86, QED 0.76
Compound (SMILES): O=c1c(NCCc2ccc(C(F)(F)F)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: BIIMPFYRANFIMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 394.78, ALogP 4.35, HBA 4, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)n3cncn3)c2)CC1
InChIKey: HVBZFMRGJNOKLI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) in human HEK293T cells assessed as turnover of coumberone to coumberol by live cell coumberone reduction assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 427.49, ALogP 1.49, HBA 8, HBD 0, PSA 97.63, QED 0.61
Compound (SMILES): C[C@H]1CN(c2ccc(F)cn2)CCN1c1ncc(NC(=O)c2ccc(N3CC[C@@H](F)C3)nc2)cn1
InChIKey: YYGPTUNVYIMAGM-QFBILLFUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]-105 from amyloid-beta (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.52, ALogP 2.92, HBA 8, HBD 1, PSA 90.38, QED 0.6
Compound (SMILES): COc1ccccc1-c1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: GRKBJDWWARJUKR-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 402.5, ALogP 4.05, HBA 5, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): O=C(O)CN1CCC(C(=O)NCCCc2ccc3c(n2)NCCC3)CC1
InChIKey: OWEWOKZBRQZBIN-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.46, ALogP 1.29, HBA 5, HBD 3, PSA 94.56, QED 0.63
Compound (SMILES): Cc1nn(CC(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YZMDZKNUDUABHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.46, ALogP 2.92, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc(C(=O)O)cc3)nc(NCc3ccc(F)cc3)c12
InChIKey: UDEKAABLNUBAJZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 by Eurofins assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 4.04, HBA 6, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): c1ccc(-c2cc(NC3CCNCC3)nc3ccccc23)cc1
InChIKey: ZUHCLNUICCOYNE-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4
Measurement: IC50 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 303.41, ALogP 4.07, HBA 3, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCC(C)(F)CC3)n(C)nc2c1=O
InChIKey: AXPZFRBLOIRBBX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.45, ALogP 2.96, HBA 5, HBD 0, PSA 43.06, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Oc3cccc(C(C)N(C)C)c3)c2c1
InChIKey: KRVVTJMBYXHIDX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 381.48, ALogP 4.13, HBA 4, HBD 2, PSA 66.59, QED 0.65
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: ORTNDWZRMAFRTB-RSFKBIFASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 668.54, ALogP 3.73, HBA 12, HBD 4, PSA 189.94, QED 0.15
Compound (SMILES): CCC(C(=O)Nc1cc(NC2COC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: JYSHIHOSGWTJAW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells assessed as dissociation constant
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.52, ALogP 6.29, HBA 7, HBD 2, PSA 81.07, QED 0.23
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6ccco6)CC5)C4)ccc23)c1
InChIKey: WPTJTIHTTSSNDB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 688.29, ALogP 6.08, HBA 7, HBD 3, PSA 114.76, QED 0.17
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)sc3c2)n1
InChIKey: OOGMJCKUDWDZKX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.51, ALogP 3.15, HBA 8, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): CCCc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: KUCKQFNBQSCMOL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 1190.5 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.47, ALogP 5.38, HBA 5, HBD 3, PSA 106.07, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)cs2)c1
InChIKey: GMWBWXRCKWTKAO-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.47, ALogP 4.04, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCOC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: FSOONENRHHUWCN-CQJMVLFOSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant das TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells assessed as inhibition constant using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: Ki = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 794.94, ALogP 0.08, HBA 11, HBD 11, PSA 322.48, QED 0.03
Compound (SMILES): O=C(Cn1c(=O)sc2ccc(C3CCCCC3)cc21)NC1(C(=O)O)CCCCC1
InChIKey: XHQPMXAALXPYQN-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 in human HeLa cells assessed as reduction in SINFEKL presentation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.54, ALogP 4.01, HBA 5, HBD 2, PSA 88.4, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OSBWEQAOENBUAC-QQDZHRJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTPN1 (unknown origin) assessed as equilibrium dissociation constant (Kd) by Bio-Layer Interferometric analysis
Measurement: Kd = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1685.05
Compound (SMILES): O=C1Cc2cc(-c3cn[nH]c3)ccc2CCN1c1ccccc1
InChIKey: TZJDGEMSGGNPOP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at >> Km concentration
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 303.37, ALogP 3.21, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2F)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: VBDNQIHZODXIKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 477.5, ALogP 2.29, HBA 10, HBD 3, PSA 136.11, QED 0.38
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)c(F)cc1Br.Cl
InChIKey: AKBJTBSHGSTZDV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.23, ALogP 4.3, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccncc2)c(SCc2ccccc2)cc1Cl
InChIKey: MPGPHELNKHQATQ-WYMPLXKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 460.97, ALogP 3.44, HBA 6, HBD 2, PSA 114.51, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(N3CCOCC3)cc2)sc1C(=O)O
InChIKey: IOTJAUCPIIEIOF-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to 6His tagged recombinant TRBP (unknown origin) extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 304.37, ALogP 2.65, HBA 5, HBD 1, PSA 62.66, QED 0.94
Compound (SMILES): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.4, ALogP 4.68, HBA 4, HBD 2, PSA 76.24, QED 0.47
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)oc2c1
InChIKey: BDBYBUBWMLLQGY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 17600 nM (pChEMBL 4.754000186920166)
Descriptors: MW 421.47, ALogP 4.54, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: BMQXQEPRPKWAAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 14630 nM (pChEMBL 4.829999923706055)
Descriptors: MW 304.74, ALogP 3.08, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): O=c1ccc2ccc(COc3ccc(F)cc3)cc2o1
InChIKey: HKTCMKKYEBOORD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])C[C@H]3CCCC[C@H]32)cc1
InChIKey: XRBLQZHLWPQZRP-BIUPWONXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 384.5, ALogP 3.49, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OCCOC
InChIKey: DHCDOUVUGIVKRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.62, ALogP 6.38, HBA 9, HBD 1, PSA 96.85, QED 0.18
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C#N)CC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: QQDVVMFXQXONEJ-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 550.65, ALogP 2.41, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](CN(C)C)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: QUVBEQLYFXYRLF-UNCTUWKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.69, ALogP 3.69, HBA 6, HBD 1, PSA 45.55, QED 0.62
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4CCNCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: VHVBCVPCYMLMAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 500.53, ALogP 3.69, HBA 7, HBD 2, PSA 98.3, QED 0.55
Compound (SMILES): CN(CC(=O)Nc1cc(Cl)cc(Br)c1)C(=O)c1cccnc1C(=O)O
InChIKey: DCWFMONXVNZKRC-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 426.65, ALogP 2.91, HBA 4, HBD 2, PSA 99.6, QED 0.77
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1cc(F)c(OCCN2CC(CF)C2)c(F)c1
InChIKey: VNSBDEWURFEUDC-QFQXNSOFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 505.48, ALogP 5.54, HBA 4, HBD 1, PSA 41.93, QED 0.43
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OC)c(OC)cc23)c1.Cl
InChIKey: FUHGFEBZJLGYES-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIKey: ZJDRJNQPJXCINF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 852.4 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.43, ALogP 3.24, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OC[C@H]3COCCO3)n2)cc1
InChIKey: DJAHNIDVDVVYRT-LJQANCHMSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 359.42, ALogP 2.77, HBA 6, HBD 1, PSA 70.04, QED 0.78
Compound (SMILES): Cn1cc(-c2c(Cl)cnc3[nH]c(C4CCNCC4)cc23)cn1
InChIKey: HXJZLLNYPHBNSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 266.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 315.81, ALogP 3.08, HBA 4, HBD 2, PSA 58.53, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(F)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: RUKULXRBEIBRSQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 368.37, ALogP 2.75, HBA 5, HBD 3, PSA 96.25, QED 0.48
Compound (SMILES): c1ccc(CCC2CCOC3(CCN(Cc4ccccc4)CC3)C2)cc1
InChIKey: PQOSESQRMLLJDZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 349.52, ALogP 5.08, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): C[C@@H]1C(=O)N(C[C@@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: GYWBPMSDZREHBY-HTMXWRTRSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 622.81, ALogP 7.5, HBA 4, HBD 0, PSA 49.85, QED 0.1
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC[C@H]1c1ccccc1
InChIKey: GPBQJOVGGZYZGG-JCYRPKCISA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3COC3)C[C@@H]2C1
InChIKey: JRDLBUJBPDVGNQ-VBUUOAMHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.49, ALogP 2.89, HBA 6, HBD 0, PSA 48.11, QED 0.7
Compound (SMILES): Cn1ncc2c(Nc3ncc(C(=O)Nc4cccc(O)c4)s3)nc(SCCN3CCOCC3)nc21
InChIKey: FNQBFCZWEAYIFH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using KVEKIGEGTYGVVYK as substrate in presence of ATP incubated for 10 mins by ADP-glo kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.62, ALogP 2.95, HBA 12, HBD 3, PSA 130.32, QED 0.24
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: TZJPNZKMXJWXJQ-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.69, ALogP 3.76, HBA 9, HBD 2, PSA 110.61, QED 0.45
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Br)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UKGYAQDCCJPHIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 157.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.42, ALogP 4.6, HBA 6, HBD 3, PSA 128.34, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c(ccn2CC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1
InChIKey: XHDZXNNJTIVLJY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 524.45, ALogP 7.09, HBA 5, HBD 1, PSA 71.5, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1
InChIKey: GHZDLPVAVLQUAL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 324.42, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4ccc(Cl)cc43)ccc12)C(=O)O
InChIKey: YXCRSWLJMRYMQB-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells by malachite green phosphate assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 491.89, ALogP 3.62, HBA 7, HBD 3, PSA 143.22, QED 0.28
Compound (SMILES): COCCOc1ccc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2c1
InChIKey: CFSUJZFJYGEJGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 466.54, ALogP 6.36, HBA 7, HBD 1, PSA 78.39, QED 0.27
Compound (SMILES): CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC
InChIKey: YEUBZDYIRNCXGP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.38, ALogP 5.42, HBA 7, HBD 1, PSA 68.74, QED 0.43
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCc2c[nH]c3ccccc23)c1)N(C)C
InChIKey: NBJRQXGWAYOEEM-HNNXBMFYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 11.06 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.45, ALogP 4.12, HBA 3, HBD 2, PSA 57.36, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc2c3c(c1N1CCOCC1)CCCC3N(Cc1ccccc1)C(=O)N2[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: ZAZYXZQAXHWHHZ-PMPJEQPVSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 631.78, ALogP 6.16, HBA 7, HBD 2, PSA 113.83, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccc(Cl)cc6F)cc5)[nH]c4c3)cc2)CC1
InChIKey: TXDUEQSVDHVQDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.04, ALogP 6.69, HBA 4, HBD 2, PSA 64.26, QED 0.26
Compound (SMILES): COc1cccc2c1CCC2n1c(=O)c(C(=O)O)cn(-c2ccc3c(c2)n(C)c(=O)n3C)c1=O
InChIKey: ZWEGECXYJYFRAF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.46, ALogP 1.43, HBA 9, HBD 1, PSA 117.46, QED 0.49
Compound (SMILES): Cc1ccc(-n2nc(C(=O)NC(C)(C)CO)cc2-c2cccs2)cc1
InChIKey: UZPKYTWDPXLLCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 355.46, ALogP 3.41, HBA 5, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): CN(Cc1ccncc1)C(=O)NC1COCC1(F)F
InChIKey: IJIFWNHUQFQDPX-UHFFFAOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 271.27, ALogP 1.26, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCC(CCCOc3cnc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)ncnc4c3)CC2)C(C)(C)C)cc1
InChIKey: OPTMQCZERNVQNG-VJXNDNPNSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL in human THP-1 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 1014.18
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: HZJPJDOVXYTUTI-SHTZXODSSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.5, ALogP 2.93, HBA 6, HBD 2, PSA 89.07, QED 0.86
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3ccccc3C(=O)O)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: MYKLDZOZUQRBKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.49, ALogP 2.83, HBA 8, HBD 2, PSA 131.58, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)c2c(N)noc2n1
InChIKey: DSKUOLLYDOVPKJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.38, ALogP 3.9, HBA 6, HBD 2, PSA 117.83, QED 0.57
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: PSCWRRLIHMZPSL-AWEZNQCLSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 670.26, ALogP 3.88, HBA 7, HBD 3, PSA 121.89, QED 0.31
Compound (SMILES): Cc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: COJPXNVWOVSPFO-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.44, ALogP 2.85, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC4)n3)cs2)c1
InChIKey: FQIXSMLEFUCRAG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.58, ALogP 3.73, HBA 7, HBD 2, PSA 92.15, QED 0.59
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(Cc1cc(C(=O)O)c(C)o1)c1ccccc1)CO2
InChIKey: SSHMAFBWDARYST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.46, ALogP 4.69, HBA 5, HBD 1, PSA 89.21, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C)(N)CC4)cc3OC)n2)c2ccccc21
InChIKey: FZXGJYGIEBKARR-HPRDVNIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 511.63, ALogP 4.83, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: QCRQNKHJDCJCJN-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.63, ALogP 4.26, HBA 7, HBD 2, PSA 109.32, QED 0.32
Compound (SMILES): Nc1nc(O)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: ZJGNFDRGKYSPTR-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.37, ALogP -0.25, HBA 8, HBD 8, PSA 236.83, QED 0.27
Compound (SMILES): CC[C@@](O)(c1ccc(F)c(Cl)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: HUOIHNIKPLCQPU-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.83, ALogP 3.51, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C2/C(=O)Nc3ccccc32)[nH]n1
InChIKey: OGWVNOPIBCTONV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 39391.2 nM (pChEMBL 4.409999847412109)
Descriptors: MW 334.34, ALogP 1.5, HBA 5, HBD 3, PSA 104.17, QED 0.63
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: LKPPJLGXLLPHKQ-AMZDPNTKSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.68, ALogP 5.28, HBA 5, HBD 3, PSA 127.25, QED 0.3
Compound (SMILES): CCCCS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIKey: YQFXISFHKCREAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.57, ALogP 3.44, HBA 7, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sc(C)cc3n2)n1
InChIKey: ULKPUSCGSOFGMO-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.48, ALogP 3.79, HBA 7, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2c(C)cccc2C)n1
InChIKey: MXHFEQGXTDYFAA-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(NCCc1c[nH]cn1)C(=O)NCCc1c[nH]cn1
InChIKey: SRJWMAXOCIEGRK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.3, ALogP -0.85, HBA 4, HBD 4, PSA 115.56, QED 0.51
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1-c1ccc(C(=O)O)cc1
InChIKey: DORDTZBROZYXDQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.37, ALogP 7.78, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): Cc1nc2c(NC(=O)C(O)CO)cccc2c(=O)[nH]1
InChIKey: CQBWWZLTWKOOEM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 263.25, ALogP -0.48, HBA 5, HBD 4, PSA 115.31, QED 0.6
Compound (SMILES): Cc1nnc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)c2)o1
InChIKey: LQCYXJPNDIWONY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.48, ALogP 3.12, HBA 8, HBD 3, PSA 136.03, QED 0.4