lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cncc(C#N)c1
InChIKey: UACOLUCLGILYPW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 186.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 579.06, ALogP 5.81, HBA 8, HBD 2, PSA 122.05, QED 0.19
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(CCC5CCOCC5)c4)ccnc3[nH]2)CC1
InChIKey: POZCQCWDUCWGPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.64, ALogP 3.48, HBA 6, HBD 1, PSA 83.46, QED 0.55
Compound (SMILES): COc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: PVCLTSIILIOCFZ-XERREHJYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 520.55, ALogP 2.06, HBA 10, HBD 2, PSA 136.91, QED 0.45
Compound (SMILES): FC(F)(F)c1cccc(Nc2cccc(C3CCCN(c4ncnc5[nH]ccc45)C3)c2)c1
InChIKey: MWOZWASMHVDPHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.47, ALogP 6.1, HBA 4, HBD 2, PSA 56.84, QED 0.4
Compound (SMILES): N#Cc1ccc(-n2ccc(CNC(=O)Nc3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: VNBSQDRQJNNOBY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 403.34, ALogP 4.22, HBA 4, HBD 2, PSA 82.74, QED 0.64
Compound (SMILES): COc1ccc(CNc2nc(Nc3cc(C)[nH]n3)c3cn[nH]c3n2)cc1
InChIKey: ZVMGBNKFOGMBIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 350.39, ALogP 2.75, HBA 7, HBD 4, PSA 116.43, QED 0.42
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc(C(=O)O)c4cc(Cl)ccc43)cc2)cc(C)c1Cl
InChIKey: MBVRAPNGVATLLV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.31, ALogP 6.5, HBA 4, HBD 1, PSA 64.35, QED 0.38
Compound (SMILES): O=C(NO)c1ccccc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SXTFIMHINDWWNJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human HEK-293T cells using fluorescent peptide Ac-KGLGK(Ac)-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.51, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
InChIKey: XLCVIUNLASFRSY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.18, ALogP 3.14, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(CCc3cn(C)c4ccccc34)CC2)nc1
InChIKey: IGKQFOSCVOFYNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.63, ALogP 3.15, HBA 7, HBD 2, PSA 78.32, QED 0.34
Compound (SMILES): N#Cc1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)nc2)cc1
InChIKey: QERRLWXEWSSHST-RSXGOPAZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.55, ALogP 3.49, HBA 5, HBD 1, PSA 80.46, QED 0.8
Compound (SMILES): C=C(c1ccc(NC(C)=O)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: YTVLXMSWIPFTJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 21970 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.47, ALogP 5.91, HBA 3, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCCN(C)C)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: SREMELUQXGETRW-XZOQPEGZSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 633.83, ALogP 6.81, HBA 8, HBD 0, PSA 99.21, QED 0.32
Compound (SMILES): CN1CCN(CCn2ccc3cc(-c4ncc(C5(N6CCCC6)CCCCC5)s4)ccc32)CC1
InChIKey: QPHNIRWIUPFXPK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR assessed as inhibition constant
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.72, ALogP 5.27, HBA 6, HBD 0, PSA 27.54, QED 0.48
Compound (SMILES): c1nc(Nc2ccc(N3CCOCC3)cc2)c2cc[nH]c2n1
InChIKey: SMKPWJBLIPNVLE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 295.35, ALogP 2.54, HBA 5, HBD 2, PSA 66.07, QED 0.78
Compound (SMILES): CN1C(=O)N(CCN(CCO)CCO)C(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O
InChIKey: SMIDEEYAYKZTEU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.49, ALogP 3.01, HBA 5, HBD 2, PSA 84.32, QED 0.6
Compound (SMILES): CCNc1c(C)c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIKey: AAVLXLCJTOLPIR-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 367.84, ALogP 3.94, HBA 6, HBD 2, PSA 82.74, QED 0.68
Compound (SMILES): CC1(N)CCN(c2nc(N)c(Sc3cccc(Cl)c3Cl)c3nc[nH]c23)CC1
InChIKey: WOINOWNEDMPILQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 14524 nM (pChEMBL 4.840000152587891)
Descriptors: MW 423.37, ALogP 4.32, HBA 6, HBD 3, PSA 96.85, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)nn3)ncc2Cl)c1
InChIKey: KZZIRPQJBKCZNK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 448.86, ALogP 6.15, HBA 7, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): CC(=O)c1cccc(-c2cccc(C(=O)N[C@@H](CN)c3ccccc3)c2)c1.Cl
InChIKey: PVUMMAJFIGSZCF-FTBISJDPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 358.44, ALogP 3.99, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCCN(S(=O)(=O)c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)C1)C(=O)O
InChIKey: HWQZQOYBMBRIAX-MHTVFEQDSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 546.51, ALogP 0.32, HBA 9, HBD 5, PSA 215.68, QED 0.25
Compound (SMILES): C[C@H]1CCCCC1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(CN5CCN(C)CC5)c4)c4ccccc43)cn12
InChIKey: NZPYLQYEOGZKQQ-DRXJUSNJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 729.97, ALogP 8.03, HBA 9, HBD 2, PSA 104.85, QED 0.17
Compound (SMILES): CS(=O)(=O)CCCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: WLWDBQBWLFNEOR-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 466.59, ALogP 4.27, HBA 7, HBD 2, PSA 101.05, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(F)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: FTDYCROOVPIVMJ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.85, ALogP 2.36, HBA 6, HBD 1, PSA 90.29, QED 0.83
Compound (SMILES): O=S1(=O)CC=Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: LWOROKCZPCFZFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.32, ALogP 4.11, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): CCCCCC(=O)N(Cc1csc(COc2ccc(C)cc2)n1)CC(C)C
InChIKey: LYACICUBZYQKMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.58, ALogP 5.6, HBA 4, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)N(C)c2cc(C(=O)Oc3ccccc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YVIIFQWVNDENNM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 (unknown origin) fluorescence polarization assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 511, ALogP 4.62, HBA 6, HBD 1, PSA 79.11, QED 0.31
Compound (SMILES): CC(=O)NCn1sc2cc(F)ccc2c1=O
InChIKey: SLFGDOVUEQTCBH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 240.26, ALogP 1.3, HBA 4, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(C#N)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: SIIXLBNACOIFNU-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 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 525.4, ALogP 6.63, HBA 5, HBD 1, PSA 83.21, QED 0.3
Compound (SMILES): CCN(c1cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)nc2c(-c3ccnc(N(C)C)c3)cnn12)C1CCOCC1
InChIKey: NFRGSPQEIRTLEG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 560.66, ALogP 2.8, HBA 10, HBD 2, PSA 129.98, QED 0.32
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc2[nH]ccc2c1
InChIKey: KSNKJPLSSXSINE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.53, ALogP 4.51, HBA 6, HBD 3, PSA 72.11, QED 0.45
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N2)n1
InChIKey: IWBMTMOXRFICLO-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 480.47, ALogP 2.28, HBA 7, HBD 3, PSA 148.69, QED 0.61
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)C(C)(C)C(F)(F)F)cc12
InChIKey: DNUOOXQKGWPVRL-YYWHXJBOSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 624.66, ALogP 3.42, HBA 7, HBD 4, PSA 155.69, QED 0.25
Compound (SMILES): COCCCOc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)c2cc1OC
InChIKey: LBDKUSHIGBFGFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 577.66, ALogP 6.13, HBA 9, HBD 2, PSA 108.76, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc3ncccc3c2)[C@@H](O)[C@H]1O
InChIKey: ARILCZTZLCWTTB-WUASKDLJSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 508.54, ALogP -0.12, HBA 12, HBD 5, PSA 198.76, QED 0.2
Compound (SMILES): CN1C(=O)/C(=C2/SC(=S)N(N)C2=O)c2cc(Br)ccc21
InChIKey: BHDHBRWUAQYRCT-CMDGGOBGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant CLK1 expressed in bacterial system using GRSRSRSRSRSR as substrate incubated for 30 mins by ADP-Glo assay kit method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.25, ALogP 1.87, HBA 5, HBD 1, PSA 66.64, QED 0.33
Compound (SMILES): CC(C)[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KFNMXUHNHJZIRK-DPXZGAGYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.72, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCC(F)(F)CC2)C(=O)N1
InChIKey: QZRHSOMJWRXEON-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 631.77, ALogP 2.93, HBA 6, HBD 3, PSA 120.08, QED 0.44
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C1CC1)C(F)(F)F)C2
InChIKey: YCQMDAUPXZWSBO-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.48, ALogP 3.48, HBA 6, HBD 2, PSA 105.62, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)NCCCO2
InChIKey: ZQSPFQGFGSVTTC-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 381.82, ALogP 3.4, HBA 7, HBD 2, PSA 91.97, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)cs1
InChIKey: VNQCFBKGECZVEQ-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 24.56 nM (pChEMBL 7.610000133514404)
Descriptors: MW 385.44, ALogP 5.46, HBA 3, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): CC(C)[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: STHIYEPCHUEILV-VQIMIIECSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.4, ALogP 4.49, HBA 5, HBD 3, PSA 85.94, QED 0.5
Compound (SMILES): NC(=O)c1ccc(OCC2CC2)cc1
InChIKey: SEHBIQLFBDRLMB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 191.23, ALogP 1.57, HBA 2, HBD 1, PSA 52.32, QED 0.78
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: AXKLBHOPXDGYOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 243.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 369.4, ALogP 5.39, HBA 4, HBD 1, PSA 50.94, QED 0.45
Compound (SMILES): Cc1cc(O[C@@H](C)c2ccccc2)ccc1-c1cc2c(C3=CCNCC3)ncnc2[nH]1
InChIKey: JGAOBFQEWUYLAV-SFHVURJKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.52, ALogP 5.45, HBA 4, HBD 2, PSA 62.83, QED 0.46
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCc2c(-c3ccc4ocnc4c3)cccc21
InChIKey: PGJDJNFDJIIPKU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 192.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 413.48, ALogP 3.78, HBA 5, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1ccc(N)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: IKYPMSPVXJQZIK-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 374.48, ALogP 4.06, HBA 4, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc2ccccc12
InChIKey: WWZOKURYSINYME-QBMNZAROSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate measured for 10 mins every 30 seconds by fluorescence microplate reader assay
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.65, ALogP 5.84, HBA 3, HBD 3, PSA 87.3, QED 0.22
Compound (SMILES): Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)c1
InChIKey: MWFPNBFBCPCHJW-LDADJPATSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 using fluorogenic Benzyl-Lys(Succinyl)-AMC as substrate incubated for 2 hrs measured by fluoroscence based microplate reader method
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 386.41, ALogP 4.81, HBA 4, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): Cc1cc(C)c2nc(CSc3ncccn3)[nH]c(=O)c2c1
InChIKey: JNLILESBBKKTIC-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of N-terminal His-tagged recombinant human PARP4 brct-catalytic domain (369 to 573 residues) expressed in Escherichia coli BL21 (DE3) preincubated with 6-a-NAD+ for 5 to 10 mins followed by enzyme addition and measured after 60 mins using NAD+ as substrate byHRP based chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.37, ALogP 2.62, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): COc1cc2oc(=O)ccc2cc1C[C@@H](O)C(C)(C)OC
InChIKey: DMWGHNQNZLYMJE-CQSZACIVSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.33, ALogP 2.13, HBA 5, HBD 1, PSA 68.9, QED 0.85
Compound (SMILES): Cc1ccc2ccc3c(c2c1)NC(=O)CC(=O)N3c1cccc(-c2noc(=S)[n-]2)c1.[Na+]
InChIKey: VYWFBVCAIAEAAX-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 416.46, ALogP 4.87, HBA 5, HBD 2, PSA 91.23, QED 0.36
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCCNCC4)cc3)oc12
InChIKey: FPYCNCUOBVIUQK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 462.51, ALogP 3.8, HBA 8, HBD 4, PSA 123.85, QED 0.36
Compound (SMILES): CCCCNNC(=O)c1cnc(NCc2ccccc2)nc1
InChIKey: YWOGOTJVNBDGIG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.38, ALogP 2.12, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): Cc1ccc2nc3c(c(NCCN4CCN(Cc5ccccc5)CC4)c2c1)CCCC3
InChIKey: RWHDNJUCQNGPQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6381 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.6, ALogP 4.65, HBA 4, HBD 1, PSA 31.4, QED 0.64
Compound (SMILES): COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccc4Br)C3)cc2)C1
InChIKey: URIACFHQSCWWJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.31, ALogP 3.92, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccccc3)on2)cc1OC
InChIKey: JXHFPJDCIRHQDM-FYJGNVAPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 365.39, ALogP 3.51, HBA 6, HBD 1, PSA 85.95, QED 0.53
Compound (SMILES): CCOc1c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIKey: JAJUUYKASQFAHS-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.32, ALogP 5.23, HBA 5, HBD 1, PSA 77.5, QED 0.59
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3NC(=O)c3ccco3)CC2)nc2ccccc21
InChIKey: BBQUSIVDWLMQKD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.5, ALogP 3.74, HBA 6, HBD 1, PSA 66.54, QED 0.54
Compound (SMILES): N#Cc1cn(Cc2cccc(F)c2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: OJRUYMAILFLBGB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.37, ALogP 3.04, HBA 5, HBD 2, PSA 103.57, QED 0.56
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@@H](C)C(=O)O)c1
InChIKey: VEKWMEWDMAYZSN-ISKFKSNPSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 559.64, ALogP 4.86, HBA 7, HBD 4, PSA 151.62, QED 0.11
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIKey: DENNXHANYHUVBN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 545.71, ALogP 6.8, HBA 6, HBD 1, PSA 90.29, QED 0.21
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCCCF)cc2)CC1
InChIKey: SPSABLVMLIYTTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 446.54, ALogP 4.16, HBA 4, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): O=C(CCCc1cn(S(=O)(=O)c2ccccc2F)c2ccccc12)NCCCn1ccnc1
InChIKey: MWYOIGHFWHTUSQ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.55, ALogP 3.74, HBA 6, HBD 1, PSA 85.99, QED 0.36
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)CCc3ccccc3)[C@H]2S1(=O)=O
InChIKey: AEPGJISBJNWRCC-RZUBCFFCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 470.55, ALogP 1.59, HBA 6, HBD 1, PSA 109.85, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)c1cc(O)cc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: OJIAMGWMCRSERX-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.47, ALogP 3.36, HBA 4, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3ccccc3)cc3cc[nH]c23)CC1
InChIKey: XOQULAARMNGEPQ-MEMLXQNLSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 392.5, ALogP 4.54, HBA 3, HBD 2, PSA 63.35, QED 0.58
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(C(F)(F)F)c[nH]c23)CC1
InChIKey: SYOWDVRTOXVUFK-KOMQPUFPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.46, ALogP 4.08, HBA 5, HBD 2, PSA 81.17, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(C2CC(c3ccc(CN4CCC(C(=O)[O-])C4)cc3)=NO2)cc1Cl.[Na+]
InChIKey: PJWJZIPCEAQHPX-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.94, ALogP 4.9, HBA 5, HBD 1, PSA 71.36, QED 0.66
Compound (SMILES): CCOc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1=Cc2ccccc2Sc2c(OCC)cccc21.[Na+]
InChIKey: ABIYBOGWZCKJCZ-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 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 602.67, ALogP 9.24, HBA 7, HBD 1, PSA 74.22, QED 0.2
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccc(C)nc1
InChIKey: IKFHJYIVYYFDCA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.53, ALogP 2.92, HBA 7, HBD 1, PSA 91.04, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: GXXXAPFVFBGPCW-STQMWFEESA-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 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 391.06
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: GDMGBFIENCDMJS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.32, ALogP 2.32, HBA 4, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(O)c(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: NJMQOVFETYTCRE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 471.52, ALogP 2.04, HBA 8, HBD 4, PSA 178.36, QED 0.34
Compound (SMILES): Nc1nc2c(ncn2CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: YHKWTOWBXBIBBT-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.25, ALogP -1.38, HBA 9, HBD 6, PSA 223.11, QED 0.24
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NC(=O)CCCCCN[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: ABFNRJFFINRBRG-VWLOTQADSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknown origin) expressed in Sf9 cells using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 368.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 664.13, ALogP 6.43, HBA 7, HBD 3, PSA 103.66, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: OXPNJQWNDFZGFG-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 571.44, ALogP 6.25, HBA 7, HBD 3, PSA 104.4, QED 0.21
Compound (SMILES): Cc1c([C@@H](C)Nc2nn(C)c(=O)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIKey: FVOIJMLGMBLWCM-OAHLLOKOSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 445.49, ALogP 3.84, HBA 6, HBD 2, PSA 62.19, QED 0.64
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)nc4ccccc34)ccc21
InChIKey: MIJCDRDAPROFJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 514.56, ALogP 4.5, HBA 7, HBD 2, PSA 125.54, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccccc2F)c1
InChIKey: XRRLLIQZQWJAIY-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 = 6.54 nM (pChEMBL 8.180000305175781)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): C[C@H](c1c(Cl)ccc(C2CC2)c1Cl)n1cnc2cnc(Br)cc21
InChIKey: VGBVZMMGEFPKJB-SECBINFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in HEK293 cells assessed as potentiation of EC20 GLP-1(9-36) induced cAMP accumulation in presence of IBMX relative to GLP-1(9-36)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 411.13, ALogP 5.99, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCNC(=O)C(O)C(O)NCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: GVXPHYRSXOCUEY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1002.87
Compound (SMILES): C[C@H](CC[C@@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BVBRUQYHUXKZMQ-DTVVCMMRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 456.63, ALogP 7.05, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): O=C1C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(Cc2ccccc2)[SH](=O)(O)N1Cc1ccccc1
InChIKey: XMRUGIFDPFFCIV-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi TIM expressed in Escherichia coli using glyceraldehyde 3-phosphate as substrate preincubated for 2 hrs in presence of NADH/alphaGDPH by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 469.48, ALogP 2.96, HBA 6, HBD 2, PSA 134.2, QED 0.19
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Nc1cc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)O
InChIKey: QMFIMKMXDIPTKO-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 6.96, HBA 4, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(S(C)(=O)=O)c1
InChIKey: QGNLRYKODDKSIL-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 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 403.51, ALogP 4.83, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: XXBXSHXYNZSPSI-BOIOWYNFSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 497.56, ALogP 0.15, HBA 11, HBD 5, PSA 185.87, QED 0.26
Compound (SMILES): N#Cc1ccc(-n2ccc3ncncc32)nc1Cl
InChIKey: IHRLFCUDVVEOCQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 255.67, ALogP 2.34, HBA 5, HBD 0, PSA 67.39, QED 0.63
Compound (SMILES): NC(=O)c1ccc(C(=O)OCCCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: VVWAEFSEWWHXPN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 430.93, ALogP 3.36, HBA 5, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RMUCLANWKRJBIV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 403.56, ALogP 2.33, HBA 5, HBD 4, PSA 131.31, QED 0.27
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3CF)nc1-2
InChIKey: FMQRFYZJVQBPOW-HIFRSBDPSA-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 PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 415.43, ALogP 1.69, HBA 7, HBD 1, PSA 102.92, QED 0.82
Compound (SMILES): Cc1nc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)n(C)c1C
InChIKey: MJLNGNOEHXUILR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 421.59, ALogP 3.16, HBA 6, HBD 0, PSA 64.43, QED 0.69
Compound (SMILES): Fc1ccc(CNc2nc(Nc3n[nH]c4ccc(Cl)cc34)c3cnn(C4CCOCC4)c3n2)c(F)c1
InChIKey: XBECBNDKUCTBRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 3176 nM (pChEMBL 5.5)
Descriptors: MW 510.94, ALogP 5.34, HBA 8, HBD 3, PSA 105.57, QED 0.28
Compound (SMILES): CC#CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)CC1
InChIKey: YHSGEERCVXSMSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 973.8 nM (pChEMBL 6.010000228881836)
Descriptors: MW 458.52, ALogP 2.29, HBA 6, HBD 2, PSA 103.45, QED 0.57
Compound (SMILES): N#Cc1ccc2c(c1)OCC[C@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VWXCQCAVLRAQIE-LJQANCHMSA-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) by LRRKtide Adapta assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.41, ALogP 4.43, HBA 5, HBD 2, PSA 86.62, QED 0.56
Compound (SMILES): Brc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1
InChIKey: MQJJIOLMGNHHTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A-431 cell membrane vesicles using phospholipase C-gamma-1 as substrate incubated for 10 mins by scintillation counter method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 339.2, ALogP 4.62, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
InChIKey: HWBHBJXVRDZEDW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 522.67, ALogP 5.96, HBA 5, HBD 1, PSA 65.54, QED 0.34