lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COCCN2)cc1
InChIKey: MDSIHDUCJGWYET-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 95.78 nM (pChEMBL 7.019999980926514)
Descriptors: MW 518.68, ALogP 1.45, HBA 7, HBD 4, PSA 120, QED 0.34
Compound (SMILES): CCNC(=O)c1cc(O)n(-c2ccc(CS(=O)(=O)NC)cc2)n1
InChIKey: KPRLISYSUXUWSR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 338.39, ALogP 0.38, HBA 6, HBD 3, PSA 113.32, QED 0.7
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CCS(C)(=O)=O)C2=O
InChIKey: CRXLTFMRKJYPQQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 459.5, ALogP 1.73, HBA 8, HBD 0, PSA 107.28, QED 0.53
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)nn(C)c3C)cc12
InChIKey: NALFXGDWJKEEGP-OYDLWJJNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 622.72, ALogP 2.5, HBA 9, HBD 4, PSA 173.51, QED 0.21
Compound (SMILES): Nc1ccc(C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: FXATXTAURCWAQS-KQQPGTQMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1096.38
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: SJMJEVKDYIICJQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.44, ALogP 3.96, HBA 4, HBD 0, PSA 30.03, QED 0.65
Compound (SMILES): CCCCc1ccc(-c2nnc(C)n2-c2ccc(C(C)C)cc2)cc1
InChIKey: UNQDGOOXRLOBDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of recombinant human UCHL3 expressed in baculovirus infected Sf9 cells using ubiquitin-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence spectrophotometric assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 333.48, ALogP 5.71, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): COc1cccc(OC)c1NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: JFPIDZFDYVFISK-QGYPPCSXSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 Spike trimer protein by SPR analysis
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1046.3
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cncc(-c3ccc(C(=O)N4CCNCC4)cc3)c2)c1
InChIKey: BNVBNWJKAJNAED-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 443.51, ALogP 3, HBA 5, HBD 3, PSA 103.43, QED 0.56
Compound (SMILES): N#Cc1ccc(COc2ccc(-c3ccn[nH]3)nc2)cc1
InChIKey: VSFYHXIMMJUORB-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.3, ALogP 2.92, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): O=C1OC(c2ccccc2)(c2cccs2)CC(O)=C1Sc1ccccc1Cl
InChIKey: GOYWYHUHIBRQJS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.94, ALogP 6.15, HBA 5, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1c(CNCc2ccc(CNC(=O)/C=C/c3cccnc3)cc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: OLOSQDBIWSANFJ-NTCAYCPXSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 573.69, ALogP 6.26, HBA 6, HBD 2, PSA 101.3, QED 0.19
Compound (SMILES): Cc1cc(C)n(CC[C@@H](CC(=O)NC2CCC2)NC(=O)c2cc(-c3ccccc3C(F)(F)F)n(C3CCCC3)n2)n1
InChIKey: MAUOCTHVSIIULV-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.66, ALogP 5.74, HBA 6, HBD 2, PSA 93.84, QED 0.32
Compound (SMILES): C[C@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-SNVBAGLBSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nonc2c1
InChIKey: HJFIHLVMXKWFPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 2.15, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O
InChIKey: UUXDJIVNVOOKFQ-LCYFTJDESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): COc1c(C)cnc(CON)c1C
InChIKey: LAMUDNULUYKBGM-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 182.22, ALogP 1.1, HBA 4, HBD 1, PSA 57.37, QED 0.71
Compound (SMILES): OCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: OKTBGBBXWGXZHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.55, ALogP 4.38, HBA 7, HBD 3, PSA 99.61, QED 0.28
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3ncc4ccccn34)CC2)c1
InChIKey: RVPIRBSAJDVEMX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.42, ALogP 4.53, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1cccnc1
InChIKey: LGEUNMSYNAROFH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 373.46, ALogP 2.22, HBA 6, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): Cc1nc(COc2cccnn2)sc1-c1csc(-c2cc(F)c3[nH]nnc3c2)n1
InChIKey: CTICDXGHZUTUJO-UHFFFAOYSA-N
Target: Bisphosphoglycerate mutase (SINGLE PROTEIN), Homo sapiens
UniProt: P07738
Assay: Inhibition of human Bis-phosphoglycerate mutase using 3-PG, GAP and NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 100 mins in presence of GAPDH by resazurin reagent based fluorescence analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 425.47, ALogP 4.02, HBA 9, HBD 1, PSA 102.36, QED 0.45
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: RNONVTYXWHLTIO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 390.37, ALogP 3.33, HBA 4, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCOCC2)CC1
InChIKey: ZLNDQNMJQAFLDQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 684.58, ALogP 4.89, HBA 12, HBD 2, PSA 122.04, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(CO)cc3)c2)CC1
InChIKey: GEFPGKFCGQRFNV-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 634.8, ALogP 3.11, HBA 6, HBD 6, PSA 177.71, QED 0.15
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cn1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: ROQOAJYHTWWMSE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.37, ALogP 2.36, HBA 5, HBD 2, PSA 99.6, QED 0.25
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4ccc(F)cn4)nnn23)cc1
InChIKey: KBQGPFZOQCYGRT-SJLPKXTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 369.38, ALogP 2.57, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3c[nH]cn3)c2c1
InChIKey: AOCQTKJNMPPTJU-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 5434 nM (pChEMBL 5.260000228881836)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)O)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: LWGDXGIKDSEBGF-JDGBCZCZSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 615.71, ALogP 0.56, HBA 8, HBD 5, PSA 183.24, QED 0.23
Compound (SMILES): COc1ccc2nc(S/C(=N/Nc3ccc(S(N)(=O)=O)cc3)C(C)=O)n(-c3ccccc3)c(=O)c2c1
InChIKey: BVARBFAMAYFCMT-XAYXJRQQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 523.6, ALogP 3.15, HBA 10, HBD 2, PSA 145.74, QED 0.12
Compound (SMILES): C=CCc1cc(CSc2nnc(-c3cccc(OC)c3)o2)c(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: RRJQMPOYIDRSNF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 486.59, ALogP 6.57, HBA 7, HBD 2, PSA 88.61, QED 0.19
Compound (SMILES): O=P([O-])(OC1=Cc2cc(F)ccc2Sc2ccccc21)OC1=Cc2cc(F)ccc2Sc2ccccc21.[Na+]
InChIKey: PXKMFZNEFXJDEI-UHFFFAOYSA-M
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 reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 550.54, ALogP 8.72, HBA 5, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O[C@H]1[C@@H](O)[C@@H](C2CO2)O[C@@H](Oc2ccccc2)[C@@H]1O
InChIKey: BGULDTQQEDQGRU-OPJDULIESA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Inhibition of Pseudomonas aeruginosa LecA incubated for 4 to 6 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 268.26, ALogP -0.73, HBA 6, HBD 3, PSA 91.68, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc3cnccc3c2)[C@@H](O)[C@H]1O
InChIKey: MFRCIXKGOGZDLY-GMDRLUGNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 508.54, ALogP -0.12, HBA 12, HBD 5, PSA 198.76, QED 0.2
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(Cc2ccccc2)cc1)c1ccccc1
InChIKey: IUUHHCBBPQRRQS-ACXKHFGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 515.61, ALogP 6.53, HBA 4, HBD 1, PSA 75.44, QED 0.24
Compound (SMILES): Clc1cc(Cl)cc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: GAPUNRGTJROBEI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 = 16490 nM (pChEMBL 4.78000020980835)
Descriptors: MW 313.19, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): CC1(COc2ccnc(C#Cc3ccc4c5c(oc4c3)C(C)(C)c3cc(OCCN4CCOCC4)ccc3C5=O)c2)CC1
InChIKey: WDZMQMMLPZNCPU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 576.69, ALogP 5.99, HBA 7, HBD 0, PSA 74.03, QED 0.25
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: FJDLGIXSVKJOCG-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.55, ALogP 4.49, HBA 6, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): CCOc1ccc(F)cc1NC(=O)c1cc(F)ccc1NS(=O)(=O)C1CC1
InChIKey: NWQYHNJNDPEQRD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to peripheral benzodiazepine receptor (unknown origin)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 396.42, ALogP 3.52, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N(CC#Cc1ccccn1)c1ccccc1
InChIKey: QUDLMLJWGPEBHA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 462.39, ALogP 5.75, HBA 2, HBD 0, PSA 33.2, QED 0.37
Compound (SMILES): C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)[C@H]3O
InChIKey: HIYFSEDSEURCQW-HOTGVXAUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.38, ALogP 2.82, HBA 5, HBD 2, PSA 79.9, QED 0.67
Compound (SMILES): CC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LUEQIDIGIGWGLR-YNSGVOSJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 465.58, ALogP 4.18, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3[C@H]3CC[C@H](O)CC3)ccn2)cn1
InChIKey: VSADFXZBXNTHOQ-IYARVYRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 416.49, ALogP 2.98, HBA 6, HBD 2, PSA 101.09, QED 0.54
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(Cl)cc1)C2)c1ccccc1
InChIKey: ZXOFCYGYTNTVAK-KWRBWPEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.89, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(C)c1C(=O)Nc1ccc2ccccc2n1
InChIKey: GROGQMBKYAHEBV-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.85, ALogP 4.94, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): Fc1ccc(OCC(F)(F)F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
InChIKey: LZCHNGQQCCVPJH-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 residues) expressed in insect cells using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 446.41, ALogP 4.54, HBA 6, HBD 1, PSA 71.34, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3cc(NC(=O)CC[C@H](N)C(=O)O)ccc3[nH]1)n2Cc1ccccc1
InChIKey: XIOGIICTCSCBAE-HNNXBMFYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 548.59, ALogP 1.63, HBA 10, HBD 5, PSA 193.78, QED 0.18
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3cnn(C4CCNCC4)c3)ncc2Cl)c1
InChIKey: KQRISAGOXBZQSI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherichia coli DH5alpha incubated for 30 mins in presence of gamma-[32P]ATP by cerenkov counting analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 505.05, ALogP 3.82, HBA 9, HBD 4, PSA 125.86, QED 0.38
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc32)cc1
InChIKey: ZVHTWRPQYTXGOD-QFIPXVFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 428.47, ALogP 4.02, HBA 3, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): C[C@@]1(c2cc(-c3cnc(OCF)cn3)ccc2F)CCC(F)(F)C(N)=N1
InChIKey: OWQHBVSXSFUITK-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.33, ALogP 3.59, HBA 5, HBD 1, PSA 73.39, QED 0.84
Compound (SMILES): CCOc1ccc(-c2c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)[nH]c(C)c2C(C)=O)cc1
InChIKey: DVPGRHCKXXGPSR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 457.58, ALogP 4.89, HBA 5, HBD 2, PSA 77.25, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccccc2OCC(F)(F)F)CC1
InChIKey: MNSQQYMBNXXVIN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 591.51, ALogP 5.72, HBA 7, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2cc(S(=O)(=O)N3C[C@@H](c4ccccc4)NC3=O)ccc21
InChIKey: PHTUTOMJUWFHHH-NRFANRHFSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING (unknown origin)
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.51, ALogP 3.25, HBA 6, HBD 1, PSA 129.93, QED 0.43
Compound (SMILES): CC1(N)CCN(c2nn3c(-c4cccc5cc[nH]c45)cnc3s2)CC1
InChIKey: FFCKANMZAMMUQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.47, ALogP 3.26, HBA 6, HBD 2, PSA 75.24, QED 0.58
Compound (SMILES): COc1cccc([C@]2(CO)NC[C@@H](O)[C@@H]2O)c1
InChIKey: BPGFCZZNEXHQIZ-WOPDTQHZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 239.27, ALogP -0.79, HBA 5, HBD 4, PSA 81.95, QED 0.56
Compound (SMILES): COC(=O)c1ccc(COc2cccc(C(NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1
InChIKey: NGFTUHBZDQTYRM-MBMZGMDYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 500.6, ALogP 4.96, HBA 6, HBD 1, PSA 77.1, QED 0.44
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 408.46, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.68
Compound (SMILES): FC1CCN(C2(CNCc3c[nH]c4ccccc34)COC2)C1
InChIKey: IDUVUKDKWKZVTH-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.38, ALogP 2.07, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): CCc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LYJZLHNLQROYAG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.52, ALogP 4.32, HBA 4, HBD 2, PSA 101.73, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\C4=COc5ccccc5O4)C(=O)N3)cc2)CC1
InChIKey: UJFIKRCFDAMOMY-RGEXLXHISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.47, ALogP 2.53, HBA 7, HBD 2, PSA 78.43, QED 0.75
Compound (SMILES): Cc1nn(C)cc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCOCC3)cc12
InChIKey: IJMUCKKOQQOPAH-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 367.46, ALogP 2.38, HBA 8, HBD 1, PSA 80.99, QED 0.76
Compound (SMILES): Nc1n[nH]c2cc(Br)cnc12
InChIKey: GORWCQUHVRKSTN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 213.04, ALogP 1.3, HBA 3, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): Fc1ccc(CN2C[C@@H]3OCc4c(-c5ccccn5)nnn4[C@H]3C2)cc1
InChIKey: RNAQNXQYZLMIPH-WMZOPIPTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.39, ALogP 2.43, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)NCCCNCCCCNC(=O)CCc1ccc(O)c(O)c1
InChIKey: VFNCYQXACGFLAU-FHCMORQDSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CYP46A1 (unknown origin)
Measurement: Ki = 12.89 nM (pChEMBL 7.889999866485596)
Descriptors: MW 633.7, ALogP -0.38, HBA 12, HBD 10, PSA 230.3, QED 0.06
Compound (SMILES): CC(C)Oc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC(C)C)cccc21.[Na+]
InChIKey: QICNENXXYMPFOV-UHFFFAOYSA-M
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 reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 630.72, ALogP 10.02, HBA 7, HBD 1, PSA 74.22, QED 0.19
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2csc(C(=O)O)c2)c1)O[C@H]1CN2CCC1CC2
InChIKey: RRCKEOKVUMIUNN-ZCYQVOJMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.6, ALogP 4.94, HBA 6, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: VINBNLJQGNXIFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C(=O)C(C)(C)C)CC3)sc2n1
InChIKey: NWQCFNVEAQEDTL-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 392.53, ALogP 1.32, HBA 8, HBD 1, PSA 82.84, QED 0.83
Compound (SMILES): Nc1ncc(-c2cnn(CC3CCCNC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: JDYMCSKANXEKMK-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.55, ALogP 2.86, HBA 6, HBD 2, PSA 89.07, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(P(=O)(O)O)cc2)NC(=O)c2csc(-c3ccccc3)n2)CC1
InChIKey: QUBIBXNGHBWWMD-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.58, ALogP 2.25, HBA 7, HBD 3, PSA 149.37, QED 0.35
Compound (SMILES): CC(c1ccccc1)N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: QZSLGOLLSXTNGY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 402.54, ALogP 5.19, HBA 3, HBD 0, PSA 36.69, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccc(Br)cc3)cc3c1[C@H](C2)N(C)CC3
InChIKey: RWKDELNCCMATRB-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.43, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GKGQOLYMQYEWNC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.36, ALogP 3.1, HBA 6, HBD 2, PSA 127.36, QED 0.5
Compound (SMILES): O=C1OC(Cc2ccc(C(F)(F)F)cc2)c2ccc(N3CC[C@@H](C(=O)O)C3)cc21
InChIKey: WYDHKYQTNYLZAN-YJJYDOSJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.37, ALogP 4.07, HBA 4, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C(N)=O)C(=O)c2ccc3c(=O)[nH][nH]c(=O)c3c2)c1
InChIKey: LHWBWMHNRNWQRA-AWEZNQCLSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.36, ALogP -0.01, HBA 5, HBD 4, PSA 154.98, QED 0.36
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(C(C)=O)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: FEQPJEVEOQQEES-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 542.43, ALogP 6.96, HBA 5, HBD 1, PSA 76.49, QED 0.22
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)cnc1N)C(F)(F)F
InChIKey: YSTJJKLEFLYIHU-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.5, ALogP 1, HBA 8, HBD 3, PSA 138.51, QED 0.55
Compound (SMILES): C[C@@H]1CNC(=O)c2cc(-c3ccnc(NC(=O)C4CC4)c3)nn21
InChIKey: ZYHIVRBEMVQKRA-SECBINFHSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.35, ALogP 1.6, HBA 5, HBD 2, PSA 88.91, QED 0.9
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(F)(F)F)CC1=O
InChIKey: RUXWCAUASIOYJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.48, ALogP 3.14, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCc3ccc(CCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: HBTYNJANUCODBD-LJJXTENRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 863.92, ALogP 6.29, HBA 13, HBD 6, PSA 197.74, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNCCC(=O)c2ccc3ccccc3c2)cc1
InChIKey: XBXWXSOYJFFYSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 575.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.46, ALogP 1.99, HBA 5, HBD 3, PSA 118.36, QED 0.32
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCN(CCc2ccccc2Br)CC1
InChIKey: JIUWJJGIGSQSMW-IRXDYDNUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 353.3, ALogP 2.52, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc3cccnc3c2)o1
InChIKey: CCZRTVFIPPLCSL-GIJQJNRQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 296.36, ALogP 2.66, HBA 4, HBD 2, PSA 76.44, QED 0.44
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc24)C3)CC1
InChIKey: IQKHBHIGPXHUDH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 415.97, ALogP 3.87, HBA 2, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: WNWGHNNOTRTXOM-WFXMLNOXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.52, ALogP 2.14, HBA 9, HBD 2, PSA 138.58, QED 0.54
Compound (SMILES): Fc1cccc2[nH]cc(CNCC3(N4CCCC4)COC3)c12
InChIKey: IJFDTICXPFUHIZ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.38, ALogP 2.26, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): Cc1cc(=S)n2nc(Nc3c4c(cc5c3CCC5)CCC4)nc2[nH]1
InChIKey: XGYMXQCNCCGVRG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.45, ALogP 3.82, HBA 5, HBD 2, PSA 58.01, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N(C)Cc5cccnc5)nc4n3CC3CC3)c(C)n12
InChIKey: JQVQFHRHFJDUQB-WUYKWKHLSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human His-Sumo-tagged PAD4 (A2 to P663 residues) expressed in Escherichia coli BL21 (DE3) cells using BAEE as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 661.81, ALogP 5.08, HBA 9, HBD 2, PSA 135.91, QED 0.22
Compound (SMILES): C=C1C[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(c2ncnc(N)c2C#N)C1
InChIKey: QQXUEEWYLMXZLY-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.91, ALogP 3.79, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(N)c1nc(CC3CC3)n(CC(C)O)c12
InChIKey: HGORXRZAOFDNFH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 354.41, ALogP 2.29, HBA 7, HBD 2, PSA 103.26, QED 0.68
Compound (SMILES): CN(C)c1nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: WEOYHGVBINLDNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 1.89, HBA 10, HBD 0, PSA 79.74, QED 0.62
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: C-C motif chemokine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P13500
Assay: Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by immuno assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(Cl)ccc1Cl)B(O)O
InChIKey: JOKMTZUICRESFP-HOTGVXAUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.15
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Cl)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: SVYCGAZFWIFVEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.84, ALogP 5.83, HBA 6, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)NCc3ccccc3)c(=O)c2cc1OC
InChIKey: OTYRMXHYDGZOQY-RMKNXTFCSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S constitutive proteosome beta1c subunit (unknown origin) assessed as substrate hydrolysis using Z-Leu-Leu-Glu-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 378.43, ALogP 2.89, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): COc1ccc2cc(/C=N/Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)ccc2c1
InChIKey: ATGOGSXOBKCLTC-WSDLNYQXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 404.45, ALogP 5.33, HBA 7, HBD 1, PSA 89.65, QED 0.27
Compound (SMILES): COc1ccc([SeH])cc1
InChIKey: UHDBBZWYJXGYNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 187.1