lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1
InChIKey: ZFPJARIXQWTDSX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate for the purpose of measurement, and to each well was added 40 μL of sodium phosphate buffer and a sodium phosphate buffer solution of FABP3 (AVISCERA BIOSCIENCE) (250 nM, 25 μL), and for a blank, 25 μL of sodium phosphate buffer was added. To each well was added as a detection reagent, a 1,8-ANS (ALDRICH) solution (10 μM, ethanol/sodium phosphate buffer solution=1:4 v/v, 25 μL), and ethanol solutions of compounds diluted to different concentrations were added in an amount of 10 μL each (the final ethanol concentration was 15%). The plate was shaken for 10 sec. in the plate reader and incubated for 10 min. at room temperature. Then, it was subjected to fluorescent measurement at an excitation wavelength of 355 nm and a measurement wavelength of 460 nm. Used for measurement was ARVO X One by PerkinElmer Japan.
Measurement: Kd = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCOC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: RKJGNIBDQTUASB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.49, ALogP 3.63, HBA 8, HBD 1, PSA 99.75, QED 0.49
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)N3CC=C(c4ncnc5[nH]cc(C6CC6)c45)CC3)c2)c1
InChIKey: ZEVYGJZIWQEHME-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.56, ALogP 5.83, HBA 4, HBD 2, PSA 83.14, QED 0.39
Compound (SMILES): COc1ccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)cc1OC
InChIKey: AWJYMAGSNZFQSH-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.51, ALogP 4.01, HBA 5, HBD 2, PSA 92.89, QED 0.46
Compound (SMILES): Cc1nn(C)cc1-c1oc2ncnc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c2c1-c1cccc(N)c1
InChIKey: JITFHFSUXWQAPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 627.64, ALogP 6.52, HBA 10, HBD 2, PSA 143.09, QED 0.19
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(CCCC(F)(F)C(F)(F)F)CC5)CC4)nn3)CC2)cc1Cl
InChIKey: PQJSZDHCKCJNTE-DIVCQZSQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor transfected in HEK293 cell membrane co-transfected with ARC1 assessed as inhibition of [3H]-methyltrienolone binding to receptor incubated for 30 mins by competitive ligand binding assay
Measurement: IC50 = 12.36 nM (pChEMBL 7.909999847412109)
Descriptors: MW 698.18, ALogP 5.93, HBA 8, HBD 1, PSA 97.62, QED 0.29
Compound (SMILES): CC1CN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC(C)O1
InChIKey: FJJKXQGXSMTATK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.56, ALogP 3.66, HBA 6, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): CC(C)(O)[C@@H](O)COc1c2occc2cc2ccc(=O)oc12
InChIKey: FOINLJRVEBYARJ-NSHDSACASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX incubated for 15 mins by stopped-flow instrument based assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 304.3, ALogP 2.05, HBA 6, HBD 2, PSA 93.04, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc(OC)c1OC
InChIKey: BNCIMGUXYMBATA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.5, ALogP 3.64, HBA 8, HBD 1, PSA 104.57, QED 0.42
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccccc2)cn(C)c1=O
InChIKey: GPROWLPUROXTQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.34, ALogP 2.61, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc([C@@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1
InChIKey: WDKPUEPPLMNTGG-AFRCBTSSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 824.97, ALogP 5.95, HBA 10, HBD 6, PSA 173.45, QED 0.04
Compound (SMILES): CC(=O)c1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: YAGKMMYIUWIGJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 350.42, ALogP 3.8, HBA 6, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): CC[C@@H](N)c1cc(N2CCC[C@H]2C)cc2c1CN(c1cccc(-c3nnc4n3[C@@H](C)CC4)n1)C2=O
InChIKey: DBDJIGFNDGHZRS-HYFFOGBASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as inhibition of SLP76 phosphorylation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.61, ALogP 4.41, HBA 7, HBD 1, PSA 93.17, QED 0.59
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(N5CC[C@@H](N(C)C)C5)nc4)cc3c21
InChIKey: WMHJLJSPDADNGQ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.56, ALogP 3.67, HBA 7, HBD 0, PSA 59.19, QED 0.49
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: VGOAFCLCBYDTTL-SWMHYREXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 362.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.6, ALogP 3.79, HBA 8, HBD 3, PSA 138.44, QED 0.34
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccccc1
InChIKey: UKMDSKISUOFSSN-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 601.54, ALogP 6.04, HBA 4, HBD 5, PSA 122.76, QED 0.05
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: IRZRHINGOMTLBA-WJDWOHSUSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.51, ALogP 2.86, HBA 5, HBD 2, PSA 104.39, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: OUHRBLZTPKQXAV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 452.56, ALogP 4.82, HBA 5, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3noc(CC4CCCN(Cc5cccc(F)c5C)C4)n3)cc2)c1
InChIKey: QDFGTVQXYYWSQQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.6, ALogP 5.9, HBA 6, HBD 1, PSA 80.49, QED 0.32
Compound (SMILES): O=C(O[C@H]1CCOC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: DUAUSOWIOWMCSB-MYIZJDFTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 410.51, ALogP 2.81, HBA 5, HBD 2, PSA 74.79, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CC=C(c2ncnc3[nH]ccc23)CC1
InChIKey: WXPPFJWCYWVAFA-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 353.81, ALogP 3.93, HBA 3, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccccc1F
InChIKey: YBBWBPORWIHORR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 5.13, HBA 3, HBD 2, PSA 46.28, QED 0.49
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WBIGRZFMPUSILZ-CYZBAFPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 43.81 nM (pChEMBL 7.360000133514404)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1OC
InChIKey: ZUJPITIYCZFUQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as decrease in SLP-76 phosphorylation at Ser376 incubated for 1 hr by ELISA
Measurement: IC50 = 501.75 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.51, QED 0.52
Compound (SMILES): CC(=O)NC1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CC1
InChIKey: MCLIWHUNDYACIY-VSKRKVRLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 478.55, ALogP 0.5, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccc(O)c(O)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: LYIHDFQDYGBEHH-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in CHO-K1 cells by beta-arrestin2 recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.9, ALogP 2.2, HBA 9, HBD 3, PSA 114.31, QED 0.38
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: JSLOLRCTBRIDHZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 471, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.41
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(O)c(O)c(O)c1
InChIKey: ULMJTVYYICJEMW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Andes orthohantavirus
UniProt: Q9E005
Assay: Inhibition of N-terminal His-tagged ANDV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.27, ALogP 1.37, HBA 6, HBD 5, PSA 121.46, QED 0.53
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIKey: UXLQBWRNQIVOJV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity to human aromatase assessed as inhibition constant by Cheng-Prosuff equation based analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 570.73, ALogP 8.65, HBA 5, HBD 1, PSA 60.33, QED 0.05
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(COc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: IFVCDWBELOLOON-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.61, ALogP 4.74, HBA 6, HBD 0, PSA 80.56, QED 0.33
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)NC1CN(c3cccnc3)C1)C2
InChIKey: NBNYOARIZPPLRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.01, HBA 4, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
InChIKey: LQJPEVBILKJFKR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 552.61, ALogP 4.71, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
InChIKey: ONNLRDYEHSIWHB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to human N-terminal His6 tagged Nurr1 LBD (362 to 598 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 assessed as dissociation constant by ITC analysis
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.84, ALogP 4.68, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccccc2)cc1)C(C)(C)C
InChIKey: VPJUHIGPCQYUCO-XPWALMASSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate assessed as dissociation constant incubated for 1 hrs by tracer based NanoBRET assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.57, ALogP 2.48, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(Cc4nc5c(C(N)=O)cccc5[nH]4)cc3)cc21
InChIKey: CHXQYSSALOBPEV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 15.41 nM (pChEMBL 7.809999942779541)
Descriptors: MW 573.66, ALogP 4.52, HBA 6, HBD 4, PSA 151.55, QED 0.21
Compound (SMILES): COc1cccc(COc2c(OC)ccc3c(=O)n(C)ccc23)c1
InChIKey: DSTUVBOFXYZFGD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor assessed as inhibition constant
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 325.36, ALogP 3.13, HBA 5, HBD 0, PSA 49.69, QED 0.72
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(CNC(=O)c3cc4cnccc4[nH]3)cc1)c1nnc(C)n1-2
InChIKey: HPYBEXBONKOXPF-NDEPHWFRSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 663.21, ALogP 6.31, HBA 8, HBD 3, PSA 129.95, QED 0.18
Compound (SMILES): O=P1(O)Oc2c(-c3ccsc3)cc3ccccc3c2-c2c(c(-c3ccsc3)cc3ccccc23)O1
InChIKey: MMFCMZAWCJQSOI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 512.55, ALogP 8.99, HBA 5, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCC[C@@H]2NC(=O)c2cc(=O)[nH]c3c(F)cccc23)CC1
InChIKey: FZNWILPXXNKETO-YADHBBJMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to biotinylated SARS-CoV-2 3CLpro assessed as steady state dissociation constant incubated for 100 sec by biolayer interferometry analysis
Measurement: Kd = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 629.49, ALogP 3.88, HBA 7, HBD 3, PSA 140.68, QED 0.28
Compound (SMILES): CC(C)(C(=O)O)c1cccc(CC(O)CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: UQBOYIWIVMIHGS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.1, ALogP 5.7, HBA 4, HBD 2, PSA 73.66, QED 0.43
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cnc4nc3Nc3ccc(C#N)c(c3)OC/C=C\CN4)cc2)CC1
InChIKey: QNKFAXRCZUFWGQ-IHWYPQMZSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.6, ALogP 3.45, HBA 9, HBD 3, PSA 118.44, QED 0.45
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: WLNWEOWTCBAHCC-NDKUEENFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 615.5, ALogP 4.81, HBA 9, HBD 3, PSA 109.23, QED 0.15
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: OYYVXZDQIZNZGA-HNPKZZEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 16.82 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)C3CCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: ZYDQGVJVHQKZLR-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 558.71, ALogP 5.64, HBA 8, HBD 3, PSA 118.13, QED 0.25
Compound (SMILES): CCCC(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: GGLWIFQUSKWUCW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.37, ALogP 2.64, HBA 4, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): O=C(O)CC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: HYHHOANORHXVRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.92, ALogP 3.57, HBA 4, HBD 2, PSA 73.66, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCC3CCNCC3)c2n1
InChIKey: FVWYOWIGSFIIKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 489.02, ALogP 4.91, HBA 7, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: YDPHZWHPEXBVMH-APFPQQRPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 414.47, ALogP 1.89, HBA 6, HBD 2, PSA 121.93, QED 0.73
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: JDMLGGWPFXTSNK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 752.02, ALogP 11.03, HBA 8, HBD 4, PSA 142.62, QED 0.04
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: WWLMOOYJHGMEHN-LVWNWUELSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 2517.94
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(OC(F)(F)F)ccc21
InChIKey: LRNDGQMSEDTJRV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 3049 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.3, ALogP 3.17, HBA 6, HBD 0, PSA 61.94, QED 0.55
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncc(C)cn2)n1
InChIKey: JKBPTDBRXFBHFN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human U2OS cells assessed as reduction in CDK1 phosphorylation measured for 1 hr by Western blot analysis
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 534.63, ALogP 3.42, HBA 11, HBD 1, PSA 109.89, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3cncnc3)C1)C2
InChIKey: JUWQXUPCLNYKOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 1.86, HBA 5, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3ccncc32)cc1
InChIKey: WRGHPWIPDPNHPF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of LRR domain of NLRP3 inflammasome in LPS/ATP-induced human THP-1 cells assessed as inhibition of IL-1beta level pretreated for 24 hrs followed by stimulated with LPS for 3 hrs and ATP for 1 hr by ELISA relative to control
Measurement: IC50 = 18420 nM (pChEMBL 4.739999771118164)
Descriptors: MW 464.57, ALogP 4.68, HBA 6, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccccc1
InChIKey: DWPKJMZNKNGEPT-PMERELPUSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 617.15, ALogP 6.54, HBA 4, HBD 5, PSA 122.76, QED 0.05
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(N3CCCCC3)n2)n1)c1nccs1
InChIKey: KLOOBAKCOUNPDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 24.59 nM (pChEMBL 7.610000133514404)
Descriptors: MW 527.66, ALogP 4.06, HBA 11, HBD 2, PSA 108.12, QED 0.37
Compound (SMILES): Cc1cc(OCc2ccccc2)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: ILXLCKISHCNPHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 428.54, ALogP 5.48, HBA 6, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): CCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: MLGAIYXGHRMVAQ-MCRDVGPXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 675.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.5, ALogP 2.28, HBA 6, HBD 2, PSA 121.93, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CC=C(c2ncnc3[nH]cc(C4CC4)c23)CC1
InChIKey: UJMBFYJGZCNCLS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.88, ALogP 4.81, HBA 3, HBD 2, PSA 73.91, QED 0.67
Compound (SMILES): COc1cccc2oc(-c3cc(C)cc4nc(OC(F)F)cnc34)cc12
InChIKey: DZKPQGOEYPCPAV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.33, ALogP 4.96, HBA 5, HBD 0, PSA 57.38, QED 0.52
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLFWKBMOMGVGSW-FLPAALAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: IRCPJPAOMSQMHC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 480.93, ALogP 3.41, HBA 7, HBD 2, PSA 89.64, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O
InChIKey: AXUGKNHJEJSAKJ-CAZZMFJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1067.35
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIKey: WTTUTRXPNFTTPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as decrease in SLP-76 phosphorylation at Ser376 incubated for 1 hr by ELISA
Measurement: IC50 = 977.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.5, ALogP 4.05, HBA 5, HBD 1, PSA 57.28, QED 0.56
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QYRDAWYSLVTERM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.02, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: VXFTZRKWJZUQLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 474.49, ALogP 1.35, HBA 8, HBD 2, PSA 155, QED 0.35
Compound (SMILES): NS(=O)(=O)c1c(CC2CCNCC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: LHOHTNKBXFSQBC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.63, ALogP 2.19, HBA 7, HBD 4, PSA 138.68, QED 0.42
Compound (SMILES): CCC(C)(C)[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: LTFJAHNGBNOUMR-ZKGSSEMHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.65, ALogP 1.77, HBA 5, HBD 4, PSA 141.83, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=O)[C@@H](N)Cc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: GIXYMNJSHSCLBB-IBGZPJMESA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infected Sf9 insect cells incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 452.52, ALogP 2.68, HBA 7, HBD 3, PSA 126.88, QED 0.35
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: SCBVFHDXILJJQY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 718.87, ALogP 3.07, HBA 8, HBD 5, PSA 150.13, QED 0.14
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: NHMYXMRWDSBLQY-NLYZGASSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6331 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.9, ALogP 3.22, HBA 5, HBD 1, PSA 92.83, QED 0.79
Compound (SMILES): Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(-c3ccc(OC[C@@H]4COCCO4)cc3)n1)OC[C@@H](CN1CCN(C)CC1)O2
InChIKey: BOMNURVTAHAEBQ-JOVQOBAQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1037.99
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4C3)cc21
InChIKey: CSRDDRCREYSQMV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 566.49, ALogP 7.15, HBA 6, HBD 1, PSA 80.73, QED 0.26
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccccc4Cl)c3c2)c1
InChIKey: GYOYOQGTYPNWAP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.92, ALogP 5.66, HBA 3, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CC(C)Oc1cc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cnn2cccnc12
InChIKey: OUXFPOBDQJVHCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.48, ALogP 3.24, HBA 8, HBD 1, PSA 95.05, QED 0.52
Compound (SMILES): COc1cc2nc(C)c3nc(C)n(Cc4ccc(S(N)(=O)=O)cn4)c3c2cc1OC
InChIKey: AOMXFFBTDVKVJH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human ENPP1 using AMP-pNP as substrate at pH 9.5 preincubated for 30 mins followed by substrate addition and measured after 60 mins by absorbance based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.49, ALogP 2.31, HBA 8, HBD 1, PSA 122.22, QED 0.52
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CC1)C2
InChIKey: KVOQALSOSMLPMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.34, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: JZAMLGLUTJCGOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by DTNB based Ellman's colorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.02, QED 0.37
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2s1
InChIKey: PXEWVAUHCCSBHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 626.91, ALogP 10.88, HBA 6, HBD 2, PSA 76.14, QED 0.1
Compound (SMILES): Cc1cc(-c2nccn2Cc2ccccc2Cl)cn(C)c1=O
InChIKey: XDYKFSFDPPZVOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.79, ALogP 3.26, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CNC4)CC3)cc2)c1-c1nn[nH]n1
InChIKey: OASRXZZSPMUCKN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.57, ALogP 2.6, HBA 7, HBD 3, PSA 129.89, QED 0.45
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nn1C
InChIKey: XLMDTCXZDFUAPI-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in mouse BaF3-TEL/SYK cells in absence of IL-3 stimulation
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 527.47, ALogP 4.48, HBA 7, HBD 2, PSA 87.97, QED 0.44
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: LWGGUZBQOLADOI-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 580.71, ALogP 5.9, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): CC1(CCP(=O)(O)O)CCN(c2ncnc3[nH]c(=O)ccc23)CC1
InChIKey: LFFVFJDDZZEUDD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at pH 9.5 measured after 60 mins by spectrophotometry based analysis
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 352.33, ALogP 1.49, HBA 5, HBD 3, PSA 119.41, QED 0.71
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-c5ccncc5)c4)CC3)c12
InChIKey: OCBHBDFZDUADJS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.48, ALogP 4.65, HBA 4, HBD 2, PSA 86.8, QED 0.51
Compound (SMILES): CC(=O)N1CCCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)C1
InChIKey: KLZQQTBEZVRDDZ-YVLHZVERSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.45, ALogP 3.45, HBA 4, HBD 2, PSA 87.32, QED 0.66
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1
InChIKey: QTIHZRQNFPNCHT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.54, ALogP 3.83, HBA 8, HBD 3, PSA 100, QED 0.28
Compound (SMILES): C[C@H]1CN(C2CCN(c3ncccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: YTLXGFDUUQFGCX-JXFKEZNVSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 386.93, ALogP 3.43, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(N2CCCCC2)c1
InChIKey: BNCZYHDXXZOPEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 21.17 nM (pChEMBL 7.670000076293945)
Descriptors: MW 417.47, ALogP 3.3, HBA 8, HBD 2, PSA 115.1, QED 0.51
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCOC2)c(C)c1
InChIKey: VWXVTAXXICWENX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 354.41, ALogP 2.76, HBA 7, HBD 1, PSA 70.31, QED 0.78
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)N(C)C(=O)CCCCCCCCCCCCCCC.N
InChIKey: SOVNNVYIOPGFEU-YKFPZJRISA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Binding affinity to cPLA2-alpha using POPC as substrate assessed as equlibrium dissociation constant by SPR analysis (Rvb = 47 +/- 30 10^-8M)
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 631.92, ALogP 10.02, HBA 4, HBD 3, PSA 107.3, QED 0.04
Compound (SMILES): CC(=O)N1CCCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: LIEUIHRDGVYUJK-NGSHPTGOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 506.6, ALogP 1.23, HBA 5, HBD 3, PSA 133.04, QED 0.52
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: AUXWZPVOQCZHSP-UJZCAVEWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 602.16, ALogP 5.31, HBA 8, HBD 2, PSA 114.16, QED 0.19
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCO)c2n1
InChIKey: SHCBVAFKHHSOFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 435.92, ALogP 3.91, HBA 7, HBD 2, PSA 92.93, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCCc2ccccc2)n(C)c1=O
InChIKey: MNGIETVRYZEHMZ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 456.55, ALogP 3.2, HBA 7, HBD 2, PSA 89.64, QED 0.38
Compound (SMILES): CNc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: USGGKJZAODNEBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 627.64, ALogP 6.67, HBA 10, HBD 2, PSA 129.1, QED 0.19
Compound (SMILES): Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIKey: XYGBNRINQSQNJG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1114.47