lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccncc3)nc21
InChIKey: KVUWTORUZLCBRH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 340.44, ALogP 2.08, HBA 8, HBD 3, PSA 106.57, QED 0.65
Compound (SMILES): Fc1cccc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: ZAYITZJGTHRHCT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 318.36, ALogP 4.38, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCC(C)(C)CN)n3)ccc2C1
InChIKey: YVGKTIYRWXKWTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 494.56, ALogP 3.68, HBA 7, HBD 4, PSA 116.4, QED 0.44
Compound (SMILES): Cc1cc(C(C)C(=O)O)ccc1-c1ccc(Cl)c(Cl)c1
InChIKey: AQFCDKFZYQNOMV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.19, ALogP 5.16, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1
InChIKey: CCRMEUSDGNVQDG-DYESRHJHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 465.53, ALogP 3.75, HBA 5, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): CN1CCC=C(c2n[nH]c3cc(F)ccc23)C1
InChIKey: YRFYGHFCSNGREN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 466.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 231.27, ALogP 2.42, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): Cn1cc(-c2ccc(-c3ccccc3)cc2)s/c1=N/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: RPLOMVOOCPGPQY-ZZIIXHQDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase associated DNA polymerase independent RNase H activity using 5-GTTTTCTTTTCCCCCCTGAC-3 Fluorescein/5CAAAAGAAAAGGGGGGACUG-3-Dabcyl RNA/DNA template-primer as substrate by multilabel counter plate reader method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 444.95, ALogP 5.33, HBA 5, HBD 1, PSA 58.75, QED 0.43
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: WRAQQUVNZWBWLE-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain mitochondria MAO-B using benzylamine as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 280.32, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1nc(Cl)sc1S(=O)(=O)NC(=O)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: JLLOKLIAXWOGKM-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 516.82, ALogP 5.8, HBA 6, HBD 2, PSA 101.15, QED 0.35
Compound (SMILES): Nc1nnc(-c2ccco2)cc1N1CCCC1
InChIKey: JFWUGOKLYGJDSO-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.27, ALogP 1.92, HBA 5, HBD 1, PSA 68.18, QED 0.85
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: AQEMAIVZOAKYQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 504.95, ALogP 5, HBA 4, HBD 2, PSA 95.16, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1OC
InChIKey: UTHDWNKMFHEKGP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.41, ALogP 3.4, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1cccc(C#N)c1
InChIKey: XOTLDNAVQQZBGX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 311.35, ALogP 4.22, HBA 2, HBD 1, PSA 44.02, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)c(F)c1
InChIKey: IRALAZOBAVZSHO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 301.32, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: QFWQVHZBLABPSP-ZROIWOOFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.83, HBA 6, HBD 2, PSA 79.27, QED 0.65
Compound (SMILES): COc1ccc2nc(-c3cc4ccc(N5CCOCC5)cc4oc3=O)sc2c1
InChIKey: LRIFNWCPFJDDLW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1269A mutant (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.45, ALogP 3.91, HBA 7, HBD 0, PSA 64.8, QED 0.49
Compound (SMILES): Nc1ccc(NC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: WTMUVJWRGGMHTD-HNAYVOBHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.56, ALogP 4.67, HBA 5, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1C(F)(F)F
InChIKey: MUBLWZKSIRMDSV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 601.59, ALogP 4.26, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)OC
InChIKey: GEQHMVBCYFDFOD-QRJUGERDSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.51, ALogP 0.42, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): C[C@@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C)N1C(=O)C2CCCCC2C1=O
InChIKey: PSCGFZKDBAPWLN-XOIICEKCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) assessed as SRC2 recruitment by LanthaScreen TR-FRET FXR coactivator assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 445.56, ALogP 4.53, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C\CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ACSHUAQTLUTMDJ-YUJZSFJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 503.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1150.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: MUSJREHTLVWNQZ-ODIAZMNBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACh receptor expressed in Xenopus oocyte by voltage-clamp based electrophysiological assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1668.93
Compound (SMILES): O=C1COc2cc(C(=O)N(Cc3cccs3)C3CC3)ccc2N1
InChIKey: XPHOPAPMJBSLFN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation constant
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.39, ALogP 2.88, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4C[C@@H](O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: YTXKMZOGMURVMI-RZHDJISESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP -1.33, HBA 11, HBD 5, PSA 173.57, QED 0.34
Compound (SMILES): Cn1cc(C(=O)N2CCCC2)cc(NC(=O)COc2ccccc2F)c1=O
InChIKey: SEOXNCRPXOUXJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.38, ALogP 1.78, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): CC(C)Nc1ccc(NC(=O)c2ccccc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: UUVCOAVTCZYCMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 387.45, ALogP 4.17, HBA 6, HBD 4, PSA 107.62, QED 0.4
Compound (SMILES): O=C(CCCCCN1C(=O)CC(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21)NO
InChIKey: BEDWKBWRNPJVER-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide as the substrate containing residues 379-382 of p53 pre-incubated for 15 mins followed by substrate addition incubated for 30 mins by multimode plate reader
Measurement: IC50 = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.39, ALogP 4.31, HBA 5, HBD 2, PSA 103.78, QED 0.35
Compound (SMILES): CCOc1cccc2cc(CNCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: MQHGUIVIAMHZIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.47, ALogP 4.27, HBA 5, HBD 2, PSA 72.73, QED 0.53
Compound (SMILES): Cc1cc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)ccc1C(N)=O
InChIKey: KDJZNFIQDMEGAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.48, ALogP 3.96, HBA 7, HBD 3, PSA 115.05, QED 0.45
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)cc1F
InChIKey: UUAPQOFEXPNUHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.39, ALogP 4.33, HBA 5, HBD 1, PSA 87.91, QED 0.53
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(F)c3)ncnc2cc1OCc1ccccc1
InChIKey: SQQOETQMUXTTJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 542.57, ALogP 6.57, HBA 8, HBD 2, PSA 112.42, QED 0.22
Compound (SMILES): COc1cc(OC)cc(-c2ccccc2-c2cc(OC)cc(OC)c2)c1
InChIKey: AKWAMRPMBZFDKK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(C)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: WKYYIJNBJSICFM-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.53, ALogP 3.5, HBA 7, HBD 1, PSA 113.6, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)c2cc(CNc3nc(Nc4cc(C)[nH]n4)c4cnn(C5CCOCC5)c4n3)ccc2Cl)c1
InChIKey: HHAXABKPEDBGQP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 244.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 588.07, ALogP 5.48, HBA 10, HBD 4, PSA 143.9, QED 0.18
Compound (SMILES): O=C(NCc1ccc(F)cc1F)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: GIMVJRFIXCZNKV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.57, ALogP 4.41, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: PJHDFEXUSDICLP-TXOOBNKBSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.31, ALogP 2.55, HBA 4, HBD 4, PSA 119.07, QED 0.54
Compound (SMILES): C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: NSGYGAIQPMBZCX-FHULIHMCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate measured after 1 hr by FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.55, ALogP 1.21, HBA 4, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(F)cc1
InChIKey: ABBGDXLNJJSDLT-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.43, ALogP 3.11, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
InChIKey: HMARPOKRBUHXRU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells measured at 6 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.69, ALogP 2.35, HBA 11, HBD 3, PSA 188.73, QED 0.13
Compound (SMILES): COc1cc(C(=O)O)cc2sc(C3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)C3)nc12
InChIKey: WSXKIJZHCBGNAJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GAL4-FXR-LBD expressed in HEK293T cells assessed as transcriptional activity measured after 16 to 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 546.48, ALogP 7.08, HBA 7, HBD 1, PSA 88.69, QED 0.27
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: SSHDOOBITWQIET-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 439.56, ALogP 2.95, HBA 9, HBD 3, PSA 112.14, QED 0.41
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: VTRYSFDFIFLQHT-DWLFOUALSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.54, ALogP 2.29, HBA 11, HBD 4, PSA 158.03, QED 0.28
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nccs2)CC1)c1c(F)cccc1Cl
InChIKey: MWIROYGWFBYBQN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 517, ALogP 5.34, HBA 7, HBD 1, PSA 67.35, QED 0.44
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: NMIWXVFEHCLFIS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 454.75, ALogP 6.27, HBA 5, HBD 0, PSA 48.01, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccc(-c3ccccc3)cc1)C(=O)N(CCCCN)N=C2/C=C/c1ccc(O)cc1.Cl
InChIKey: UQKYTAWPPVLSAJ-LHSXHHQOSA-N
Target: Guanine nucleotide-binding protein G(q) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P50148
Assay: Agonist activity at RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma assessed as activation of Galpha-q by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 663.82, ALogP 7.93, HBA 5, HBD 2, PSA 102.47, QED 0.13
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCCc1ccccc1
InChIKey: IYRLGWFUSFECMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human recombinant KDM4E using biotinylated-H3K9me3 peptide as substrate by SPE-MS analysis
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: SGNCATNWBIODJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 555.37, ALogP 6.8, HBA 7, HBD 1, PSA 94.07, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2cncc(Br)c2)cc1F
InChIKey: HTYBNBXNIPTVEM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 277.1, ALogP 3.52, HBA 2, HBD 0, PSA 36.68, QED 0.8
Compound (SMILES): N#Cc1ccc(CCC(=O)NC23CC4CC(CC(NCC(=O)N5Cc6ccccc6C5)(C4)C2)C3)cc1
InChIKey: XLVRVDHZIDRUAW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 482.63, ALogP 3.83, HBA 4, HBD 2, PSA 85.23, QED 0.63
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccncc2)n1
InChIKey: HFCIUXUUWFLDQF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant full length GST-tagged GSK-3-alpha expressed in insect cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)CNCC1CCCCC1
InChIKey: AGQFRFDHZZBREO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.56, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCCN3CCC(c4ccc(F)cc4)CC3)nc12
InChIKey: HLAHINFHXDROJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP-1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.48, ALogP 4.18, HBA 3, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-BWKNWUBXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)CC4)cc2)[C@H]1NC(C)=O
InChIKey: YRFGULNLJKZMEW-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 476.62, ALogP 4.4, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): CC(=O)c1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: LPMRIHKCMUYKPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 7436 nM (pChEMBL 5.130000114440918)
Descriptors: MW 541.57, ALogP 4.78, HBA 11, HBD 1, PSA 139.23, QED 0.1
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cc(F)nc(F)c1
InChIKey: OJMPBSJPQPGJTE-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.54, ALogP 2.58, HBA 9, HBD 3, PSA 159.05, QED 0.2
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1OCC1CCCCC1
InChIKey: RERKNTGEXOIQNO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 561.73, ALogP 7.44, HBA 5, HBD 2, PSA 92.7, QED 0.2
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc(OC)c1OC
InChIKey: HNUMRWMKXMAWTC-LSHDLFTRSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.47, ALogP 3.62, HBA 8, HBD 2, PSA 86.55, QED 0.38
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CNc2n[nH]c3ccccc23)cc1
InChIKey: QSONCQFXXZWSRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 4.15, HBA 3, HBD 3, PSA 69.81, QED 0.46
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3=O)CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: KPGLBWBXEOAJKF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity at mouse PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 582.04, ALogP 6.03, HBA 6, HBD 1, PSA 82.97, QED 0.35
Compound (SMILES): O=C(CC(=O)C(F)(F)F)c1ccncc1
InChIKey: VVFWWIMDNOGGLM-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02809
Assay: Inhibition of human recombinant LH1 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 217.15, ALogP 1.79, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): Cc1nn(CCCCCCn2nc(C)c(Cl)c2C)c(C)c1Cl
InChIKey: CKZPGTULVZDCJD-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.3, ALogP 4.88, HBA 4, HBD 0, PSA 35.64, QED 0.67
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@H]1CCCC[C@@H]1O
InChIKey: KGKNZCPGSNHQPC-OALUTQOASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 8953.65 nM (pChEMBL 5.050000190734863)
Descriptors: MW 550.09, ALogP 2.65, HBA 8, HBD 7, PSA 160.53, QED 0.15
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(Cl)cc2)s1
InChIKey: WMNPGQSOKSNERU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-Trp as substrate incubated for 1 hr
Measurement: IC50 = 17470 nM (pChEMBL 4.760000228881836)
Descriptors: MW 625.03, ALogP 4.67, HBA 11, HBD 4, PSA 159.68, QED 0.05
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(Cl)c4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: CBUSJXVAUAXGKQ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 545.99, ALogP 4.06, HBA 9, HBD 2, PSA 137.49, QED 0.36
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: ZSFJFWHLJJYXII-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.38, ALogP 3.66, HBA 4, HBD 3, PSA 79.04, QED 0.6
Compound (SMILES): O=C(CNC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2)N1Cc2ccccc2C1
InChIKey: JNZJGIJHTIKBID-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 484.64, ALogP 3.34, HBA 4, HBD 2, PSA 64.68, QED 0.66
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1ccc(Cl)cc1
InChIKey: JAUCTTOPFSFTQT-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 20199 nM (pChEMBL 4.699999809265137)
Descriptors: MW 602.53, ALogP 6.23, HBA 5, HBD 4, PSA 113.68, QED 0.24
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3[nH]ccc23)c2c1CCCC2
InChIKey: HBPKMDWXWAMBQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 481.56, ALogP 3.82, HBA 4, HBD 4, PSA 115.54, QED 0.31
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(NCCCc2ccccc2)cn1
InChIKey: DARDDSOTUUTCDQ-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged-thioredoxin-tagged human recombinant JMJD5 expressed in Escherichia coli using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 300.31, ALogP 2.52, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): Cn1ncc2c(Nc3ccc(C#N)cc3)nc(NCC3(N)CC3)nc21
InChIKey: PWXWKQLTVMTWKB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 334.39, ALogP 1.88, HBA 8, HBD 3, PSA 117.47, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GYAIZZVMWJYEMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 240.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.61, ALogP 2.11, HBA 6, HBD 2, PSA 95.74, QED 0.67
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cocn2)cc1=O
InChIKey: LMABFZNOSCTFBL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548, ALogP 4.94, HBA 9, HBD 1, PSA 113.41, QED 0.28
Compound (SMILES): CCN(c1ccc(OCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: UCYFQJBSENISAF-CVWNIFJYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1020.28
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)CC1
InChIKey: VBYDQSJJOWUWKL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.4, ALogP 2.34, HBA 4, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cnn(CCC#N)c1
InChIKey: MJETWLQSXDSPMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.46, ALogP 3.14, HBA 8, HBD 1, PSA 91.89, QED 0.69
Compound (SMILES): Cn1ncc2c(Nc3cnc(C(F)(F)F)cn3)nc(NCC3(N)CC3)nc21
InChIKey: BIFPREDHWAQGAM-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.35, ALogP 1.82, HBA 9, HBD 3, PSA 119.46, QED 0.61
Compound (SMILES): CCOc1nc(NC(CO)c2ccco2)ncc1Br
InChIKey: KXEWXBNKLWIBQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 328.17, ALogP 2.38, HBA 6, HBD 2, PSA 80.41, QED 0.85
Compound (SMILES): Cc1ccc(C)c([Se]C(C)c2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: YRMQTCWGULGUII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.41
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccccc2)cc1NCc1ccc(F)cc1
InChIKey: QIQQZXIOGUZOFW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.43, ALogP 4.99, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIKey: YJLSHHDKIOPEIU-OXQOHEQNSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 549.58, ALogP 3.39, HBA 6, HBD 2, PSA 125.12, QED 0.5
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)c(Cl)c3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KVYRATRIHSCQBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 498.89, ALogP 5.19, HBA 4, HBD 1, PSA 87.15, QED 0.55
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(CNc2cc(F)cc3cccnc23)cn1
InChIKey: SKRPKLLDDWZXQN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 410.54, ALogP 4.7, HBA 6, HBD 2, PSA 65.97, QED 0.48
Compound (SMILES): COc1ccc2nccc(OC[C@H]3CC[C@H](NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RSJIYODUVAGVDD-KOMQPUFPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 492.36, ALogP 5.41, HBA 5, HBD 1, PSA 56.27, QED 0.45
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WSZZQXQESRBTRL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 425.96, ALogP 4.43, HBA 4, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCN(C(C)=O)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: SHMKAHZOTDZUIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of full length human SIK2 using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 499.52, ALogP 3.17, HBA 7, HBD 1, PSA 88.41, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1
InChIKey: BFPZEWKLYKONOE-HKBQPEDESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.67, ALogP 5.52, HBA 6, HBD 3, PSA 122.99, QED 0.21
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OC(C)(C)O[C@@]2(C)CN1CCC(Cc2ccccc2)CC1
InChIKey: OEGYYLQTELLVBC-VRAWNYFSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.59, ALogP 5.29, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): COc1ccn2c(-c3cncc(NCc4ccc(N5CCCC5)nc4)c3)cnc2c1
InChIKey: DMAISDLFBJSQFD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.49, ALogP 4.01, HBA 7, HBD 1, PSA 67.58, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2)nc1
InChIKey: DOPLSTZDQOBCEK-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)nc1
InChIKey: MAAQNYHAYSKSLH-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 187.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): CN1CCN(c2nc(Nc3ccc(OCC4(C)COC4)cc3)ncc2C(F)(F)F)CC1
InChIKey: POLGNXZXYCBAHS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin)
Measurement: IC50 = 685.65 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.47, ALogP 3.41, HBA 7, HBD 1, PSA 62.75, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCON=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BAJHLWMBZZZFOZ-ODKJCKIQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to human NTSR2 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 790.96, ALogP -0.91, HBA 11, HBD 10, PSA 319.91, QED 0.03
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ccncn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: ZIPKHRNBJGVDER-QUCCMNQESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 515.49, ALogP 1.81, HBA 6, HBD 2, PSA 127.51, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(N3CCC[C@@H]3C)c(N)nn2)o1
InChIKey: BADIIFQVRAAYOI-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 258.32, ALogP 2.62, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(S(C)(=O)=O)C2(C)C
InChIKey: GRMLXTABKIOTKS-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.58, ALogP 2.9, HBA 6, HBD 1, PSA 91.42, QED 0.65