lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCc1ccccc1)CC(=O)NCc1ccccc1
InChIKey: WDDMVAJRPZWWHE-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 2.89, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2c(OC)cccc2OC)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: GYXOEVKWZVVSOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.57, ALogP 5.94, HBA 5, HBD 3, PSA 101.26, QED 0.14
Compound (SMILES): CN1c2ccc(NC(=O)Nc3ccc(N)cc3)cc2C(C)(C)C(=O)C1(C)C
InChIKey: HWHFDCMBWGYDCE-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.47, ALogP 3.99, HBA 4, HBD 3, PSA 87.46, QED 0.7
Compound (SMILES): CCOC(=O)c1ncn2c(NCc3ccccc3)ncc(-c3ccccc3)c12
InChIKey: MSPQIWFVLKTMSY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.43, ALogP 4.19, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): Cn1cc(-c2ccccc2)c(-c2cc(C(=O)O)[nH]n2)c1
InChIKey: KAWMMUBHULOVQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.29, ALogP 2.78, HBA 3, HBD 2, PSA 70.91, QED 0.77
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(Cc1ccccc1)c1ccccc1
InChIKey: PRSHMYIURUILFQ-UNUDWIFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 426.6, ALogP 5.62, HBA 3, HBD 1, PSA 26.71, QED 0.55
Compound (SMILES): COc1nn(-c2cncc(N(C)C)c2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: KQBPDUUHJYKERD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 447.5, ALogP 2.83, HBA 10, HBD 1, PSA 115.88, QED 0.46
Compound (SMILES): Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
InChIKey: SEGFWFQHVPYNMS-QUCCMNQESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 535.55, ALogP 3.37, HBA 8, HBD 2, PSA 119.11, QED 0.4
Compound (SMILES): COc1ccc(OCC2c3sccc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: PDFVJFUAZQBNAJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.93, ALogP 5.23, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: SAWCRWRDZHAHKP-RKDXIHMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from Wistar rat delta opioid receptor incubated for 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 685.79, ALogP 1.1, HBA 8, HBD 10, PSA 267.47, QED 0.03
Compound (SMILES): Clc1cccc2c(-n3cnc4c(-c5nnc[nH]5)cc(-c5ccncc5)cc43)ccnc12
InChIKey: MASYQGOSXMDVNJ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.87, ALogP 5.07, HBA 6, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: BVVHATNAEODPPU-SKGSPYGFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1097.25
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: JMGQZOUEAHSJGN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.25, ALogP 5.15, HBA 4, HBD 2, PSA 100.92, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O
InChIKey: SIWJZTALUHFRSA-YGWSKSRPSA-N
Target: N-alpha-acetyltransferase 50 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZZ1
Assay: Inhibition of wild type human Naa50 (1852 to 2082 residues) expressed in Escherichia coli BL21(DE3) cells using MLGPEGGEGK peptide as substrate after 75 mins in presence of acetyl CoA by rapidfire mass spectrometry analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 717.96, ALogP -0.89, HBA 10, HBD 7, PSA 229.13, QED 0.07
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC(C)C)cn(Cc2ccccc2)c1=O
InChIKey: JEQGAHKBIFRHMQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 355.44, ALogP 2.03, HBA 4, HBD 2, PSA 80.2, QED 0.8
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1CCc1cc(OC)cc(OC)c1
InChIKey: WIMNUEGOKSDWHG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 744.96, ALogP 5.29, HBA 12, HBD 3, PSA 133.42, QED 0.15
Compound (SMILES): CCN(C(=O)N1CCC(C(=O)c2ccc3cnn(C)c3c2)CC1)c1ccc(C(=O)O)cc1
InChIKey: XSSGDRWJVHTQAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human GST-tagged tankyrase 1 autophosphorylation by ELISA
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 434.5, ALogP 3.81, HBA 5, HBD 1, PSA 95.74, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3C)ccc1-n1cnc(C)c1
InChIKey: WNLQYKOTLNFENJ-FGFGADHJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: SNCZIVUNTWOQAF-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 433.46, ALogP 2.67, HBA 8, HBD 4, PSA 116.47, QED 0.43
Compound (SMILES): CCN1Cc2cc(-c3c(C)nc4c(OCc5ccc(-c6ccc(F)cc6)cc5)cccn34)ccc2C1=O.Cl
InChIKey: AKSYCLLSVYYVTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.57, ALogP 6.67, HBA 4, HBD 0, PSA 46.84, QED 0.27
Compound (SMILES): Cc1cc(Oc2ccc(CC(=O)O)cc2)ccc1C#N
InChIKey: VDBBDYPELPDNGF-UHFFFAOYSA-N
Target: Thiol:disulfide interchange protein DsbA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AEG4
Assay: Binding affinity to uniformly labeled 15N oxidized Escherichia coli DsbA by 1H-15N HSQC NMR spectroscopy
Measurement: Kd = 490000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 267.28, ALogP 3.29, HBA 3, HBD 1, PSA 70.32, QED 0.92
Compound (SMILES): O=C(CCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: GQWOSUWMYJKRHD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 415.92, ALogP 3.76, HBA 4, HBD 3, PSA 81.67, QED 0.35
Compound (SMILES): Cc1ncn(C)c1-c1nnc([C@@H]2C[C@H](N(C)C(=O)c3cccc(OC(F)(F)F)c3)CCO2)[nH]1
InChIKey: QNCLPVUZVLXOPW-ZBFHGGJFSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as IP1 accumulation incubated for 1 hr by IP-one HTRF assay
Measurement: EC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.45, ALogP 3.4, HBA 7, HBD 1, PSA 98.16, QED 0.62
Compound (SMILES): C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1
InChIKey: VWCPEARXGTWKHO-IYBDPMFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.52, ALogP 4.47, HBA 3, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2cccc(F)c2)cc1)c1nc2ccccc2[nH]1
InChIKey: CJQSIZHZMVUJAB-ZMOGYAJESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.4, ALogP 4.04, HBA 4, HBD 2, PSA 79.37, QED 0.39
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC(C)C)n1
InChIKey: SWAWWEBMPKQXLR-CYTLCNBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 669.62, ALogP 5.97, HBA 10, HBD 1, PSA 108.29, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCCCC2)c1
InChIKey: SSQLONCGLUKTJE-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 398.89, ALogP 3.9, HBA 4, HBD 1, PSA 72.63, QED 0.83
Compound (SMILES): CCN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)CC1
InChIKey: NJSAVNIWJTXRCI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.57, ALogP 3.02, HBA 8, HBD 1, PSA 88.83, QED 0.59
Compound (SMILES): CC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Cc2ccc3c(c2)CCC3)CC1
InChIKey: AQOWULUUAGKIPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.51, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CC1CN2CCNCc3ccc(Cl)c1c32
InChIKey: PXYOIRBEMWJOGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 222.72, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(O)c3)CC2)n[nH]1
InChIKey: IRENZKMIJSGHBF-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.95, ALogP 3.46, HBA 6, HBD 3, PSA 94.3, QED 0.54
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(Oc4ccccc4)cn23)ccc1C(=O)NC1CC1
InChIKey: FPYWIVXQQLAWEZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 495.51, ALogP 5.75, HBA 6, HBD 2, PSA 80.55, QED 0.33
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(N3CCOCC3)nc2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: UCSUAYXHWOEBLL-MDZDMXLPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 625.81, ALogP 5.21, HBA 7, HBD 2, PSA 99.79, QED 0.34
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCC2
InChIKey: VTVYYZQQZNLHCK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 481.44, ALogP 5.82, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): N#Cc1ccccc1-c1cc(Oc2ccccc2)ccc1COC1CN(C#N)C1
InChIKey: CLMOBCVPJZABAT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 381.44, ALogP 4.7, HBA 5, HBD 0, PSA 69.28, QED 0.58
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccc(Cl)cc3)cc2)o1
InChIKey: WJYDZZBSVGZZTD-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 484.92, ALogP 3.69, HBA 7, HBD 2, PSA 123.42, QED 0.38
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(COC(C)(C)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: IVNOKFWKEOGTPG-UBAKGTNGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.79, ALogP 5.93, HBA 5, HBD 4, PSA 107.22, QED 0.26
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(CC3CSC4(CCCCCC4)S3)CC2)cc1
InChIKey: QMQBIFWCYRSMHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 375.65, ALogP 5.84, HBA 3, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1C(=O)N[C@@H](C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1)C(C)C
InChIKey: DJIQHFHIIHEAKJ-HSZRJFAPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 584.6, ALogP 4.1, HBA 5, HBD 2, PSA 118.71, QED 0.44
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(F)c1
InChIKey: SSZMTVBOJMKJFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity at AR in human 22Rv1 cells assessed as reduction in cell number by CCK8 assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 298.27, ALogP 3.01, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: VKHUYZPARSWSEB-KRLBWHOLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 438.51, ALogP 5.14, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): CCCc1ccc(/C=C2\CCn3c2nc2cc(NCCN(CC)CC)c(F)cc2c3=O)cc1
InChIKey: BFSHGVSRFCTQMM-LTGZKZEYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.59, ALogP 5.19, HBA 5, HBD 1, PSA 50.16, QED 0.49
Compound (SMILES): CC(C)OCCCNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1
InChIKey: QZCSCMTVGZJZNZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 431.49, ALogP 4.66, HBA 5, HBD 2, PSA 85.47, QED 0.42
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)N(CCc2ccccc2)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: CRVIKIBAEKSEHA-CCEZHUSRSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 411.46, ALogP 4.75, HBA 4, HBD 0, PSA 87.24, QED 0.3
Compound (SMILES): CC(C)Cn1cc(-c2ccncc2)c2ccncc21
InChIKey: DTGUVEZHIDDOLE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 251.33, ALogP 3.75, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4Cl)c(F)c3c2)CC1
InChIKey: FEHDCYJWQSIHJA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.91, ALogP 5.03, HBA 2, HBD 2, PSA 31.06, QED 0.65
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIKey: DVWXIXNBOVVUMM-OAQYLSRUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 546.52, ALogP 6.76, HBA 4, HBD 1, PSA 68.29, QED 0.22
Compound (SMILES): N=C(CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21)NO
InChIKey: HIZNTKGPJIVMBH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.92, ALogP 3.93, HBA 7, HBD 3, PSA 100.86, QED 0.23
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(C(C)(C)O)n3)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: INYSDJIZEVOPBK-JTQLQIEISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 660.5, ALogP 5.2, HBA 9, HBD 2, PSA 138.52, QED 0.33
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCS(=O)(=O)CC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1
InChIKey: NVOIBHOEZNKMBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 638.74, ALogP 4.58, HBA 9, HBD 0, PSA 94.09, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)C3CC3c3ccc(Oc4ccc(-c5ccccn5)cc4)nc3)cc1)CC2
InChIKey: IAKQBYMBSKWIRL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 626.76, ALogP 7.3, HBA 7, HBD 1, PSA 85.81, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccco4)n3)nc2)CC1
InChIKey: DADZAXRKSGGBOW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.89, ALogP 3.23, HBA 8, HBD 2, PSA 82.35, QED 0.65
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)On3nnc4ccccc43)c2c1
InChIKey: BHLVBJANCKFRLU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 deacetylation activity (unknown origin) using H3K9Ac (4 to 15 residues) as substrate by HPLC analysis
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 292.3, ALogP 2.49, HBA 5, HBD 1, PSA 72.8, QED 0.58
Compound (SMILES): NC(=O)CC1CCCCC1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1
InChIKey: HYTVWZSYYLWZPR-ABHNRTSZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 418.54, ALogP 2.54, HBA 5, HBD 3, PSA 127.32, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCCN4CCOCC4)c(Cl)c3)nc3ccsc23)c1
InChIKey: BZFLKUGURVDIAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 566.08, ALogP 6.11, HBA 9, HBD 2, PSA 97.84, QED 0.17
Compound (SMILES): NCCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KZJBPABTCFSVAQ-YRGUDCOPSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) pre-incubated for 10 mins before GPKRIA peptide substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP -2.13, HBA 12, HBD 6, PSA 211.89, QED 0.21
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C4(c5cc(F)ccc5O)CC4)nn23)ccc1C(=O)NC1CC1
InChIKey: PRHOHAZWMXBOFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 553.56, ALogP 5.89, HBA 6, HBD 3, PSA 91.55, QED 0.24
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc2ccccc2c1
InChIKey: GAVPBIWPBMFORA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.33, ALogP 3.2, HBA 5, HBD 0, PSA 64.85, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cn1
InChIKey: RTINQDNIPSHVFN-MRXNPFEDSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.45, ALogP 2.13, HBA 7, HBD 1, PSA 84.65, QED 0.75
Compound (SMILES): C[C@@]1(F)[C@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: RSNJLBNJUIQNRM-GITKWUPZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled ribonucleotide monophosphates incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 541.19, ALogP 0.01, HBA 12, HBD 6, PSA 258.64, QED 0.24
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: WLOAHESVHOQSEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium flux preincubated for 1 hr followed by serotonin hydrochloride addition by calcium 6 dye based FLIPR assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 647.77, ALogP 5.53, HBA 7, HBD 2, PSA 94.31, QED 0.22
Compound (SMILES): Cn1cc(C(=O)N2CC(Oc3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)cn1
InChIKey: UBYILWVEJSMRTQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 451.91, ALogP 3.27, HBA 6, HBD 0, PSA 80.56, QED 0.61
Compound (SMILES): CCCC(=O)c1[nH]cc(Cc2ccc(C(F)(F)F)nc2)c1C
InChIKey: JHOZWXBGTGTURO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.32, ALogP 4.31, HBA 2, HBD 1, PSA 45.75, QED 0.84
Compound (SMILES): O=C1C(=O)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)N1CCCCCCCCN1C(=O)C(=O)N(CCC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: QDRNLHYIBOBGGQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 438.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 662.87, ALogP 6.12, HBA 6, HBD 0, PSA 115.38, QED 0.12
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)o1
InChIKey: PZKAVJQCTVTQAH-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 540.47, ALogP 2.85, HBA 11, HBD 2, PSA 209.7, QED 0.23
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nn1)C(=O)N2C
InChIKey: BCNGPHRTMULQMG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 801.86, ALogP 4.14, HBA 12, HBD 2, PSA 194.33, QED 0.12
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2ccc(F)c(F)c2)n1
InChIKey: RIKRYPTVKBABTE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 427.45, ALogP 4.04, HBA 5, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): COc1ccccc1Nc1ccccc1C(=O)N1CCC(N(C)C(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIKey: SUGACIRRQDVQFQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 = 285.25 nM (pChEMBL 6.539999961853027)
Descriptors: MW 529.53, ALogP 5.97, HBA 4, HBD 1, PSA 61.88, QED 0.4
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2ccccc12
InChIKey: XZKXBYWTTKNBBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 545.56, ALogP 2.81, HBA 8, HBD 1, PSA 96.77, QED 0.41
Compound (SMILES): Cc1ccc(Cn2c(=O)sn(Cc3ccccc3)c2=O)cc1
InChIKey: KXTNUKREBXHNDR-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.39, ALogP 2.48, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): CC(C)CNc1ncc(-c2ccccc2)n2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: YWUXVVZOKRCHPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.54, ALogP 5.02, HBA 5, HBD 2, PSA 71.32, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: OBUJFXGGFPXSOS-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 722.85, ALogP 4.26, HBA 11, HBD 3, PSA 177.39, QED 0.11
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F
InChIKey: JHSOBKSPKNURCU-WBMJQRKESA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 454.52, ALogP 4.06, HBA 7, HBD 1, PSA 86.11, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(CNCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1)NO
InChIKey: TURBURJBILXASP-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 461.99, ALogP 5.28, HBA 4, HBD 3, PSA 64.6, QED 0.18
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(CCCCC(=O)O)cc1
InChIKey: NGLLVJZQEOJRRW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human FXR LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.48, ALogP 5.84, HBA 4, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(I)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DYSIDVGQAIMCML-ZUZLJCQBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT receptor expressed in HEK293 cells using Na [125I] incubated for 2 hrs by gamma counting method
Measurement: IC50 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1104.1
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3cc(C)c4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21
InChIKey: QQOWDADZZIZEDA-VWLOTQADSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 482.58, ALogP 4.87, HBA 5, HBD 1, PSA 88.32, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2O)c(O)n1
InChIKey: PGYGYLZNFBSDEC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 229.24, ALogP 2.03, HBA 4, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): CNC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccccc2)C1
InChIKey: WHSFJJAVNLAHGJ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 347.51, ALogP 4.71, HBA 2, HBD 2, PSA 31.06, QED 0.72
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC[C@H]2OC[C@H](N)CO2)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: LIGIXEDRXVGJNJ-CIQXWFTPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.53, ALogP 2.12, HBA 6, HBD 3, PSA 111.91, QED 0.51
Compound (SMILES): CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(O)C5)c34)cnn2C)cc1
InChIKey: RNDDTYXZAQXENF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.46, ALogP 2.17, HBA 8, HBD 1, PSA 84.89, QED 0.58
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(N)=O
InChIKey: SPLWFINJXYMQME-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells assessed as inhibition of Wy14,643-induced receptor transactivation incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 403.48, ALogP 5.37, HBA 5, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): COc1cc(OC)c2c3c(n(CCC(C)C)c2c1)-c1nc2ccccc2c(=O)n1CC3
InChIKey: ILUBRRRJEAQPES-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 18230 nM (pChEMBL 4.739999771118164)
Descriptors: MW 417.51, ALogP 4.64, HBA 6, HBD 0, PSA 58.28, QED 0.47
Compound (SMILES): Cc1csc(Nc2ncc(Sc3ccncc3)cc2Oc2ccccc2)n1
InChIKey: ZWPCANBALVUYJI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 392.51, ALogP 5.93, HBA 7, HBD 1, PSA 59.93, QED 0.44
Compound (SMILES): COc1cc(N2CC(NC(=O)c3ccc4nnc(C)n4c3)C2)c(Cl)cn1
InChIKey: XVCBOAPFDQCKCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.82, ALogP 1.71, HBA 7, HBD 1, PSA 84.65, QED 0.75
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC34CCOCC4)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: LZTUHXJFHGTUKP-ZENAZSQFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 701.59, ALogP 5.61, HBA 7, HBD 2, PSA 117.7, QED 0.35
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2cccc(OC)c2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: WSEIETFQEJLOPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.55, ALogP 5.93, HBA 4, HBD 3, PSA 92.03, QED 0.16
Compound (SMILES): C[C@H](O)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
InChIKey: OGTIVLDRXVBTPJ-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 534.67, ALogP 5.1, HBA 10, HBD 2, PSA 113.36, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: AAKXXFVQNJXNTI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 318.13, ALogP 3.9, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): CC1(C)C(=O)N(c2ccc(NCCNC3CCOCC3)cc2)c2cc(Cl)ccc2-c2cc(F)cnc21
InChIKey: GEEGANOAWBTAME-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.03, ALogP 5.68, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): CN1c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(C)C(O)C1(C)C
InChIKey: KUYCSWDMYRAUGR-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.46, ALogP 4.11, HBA 5, HBD 3, PSA 107.74, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CSC3c3ccc(Cl)cc3)s2)cc1
InChIKey: GCGHNEMZWJZODI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 = 71950 nM (pChEMBL 4.139999866485596)
Descriptors: MW 542.09, ALogP 3.35, HBA 9, HBD 2, PSA 135.35, QED 0.34
Compound (SMILES): O=C(c1cscn1)N1CCN(C2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3Cl)C2)CC1
InChIKey: HKKPDZNDQBHUOD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of wild type human MAGL using 4-methylumbelliferyl butyrate as substrate measured after 5 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.98, ALogP 4.31, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Cc1csc(Nc2ncccc2Oc2ccccc2)n1
InChIKey: VSZXWBUCYVJAHD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin)
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 283.36, ALogP 4.38, HBA 5, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CCOc1cc(Cl)c(-c2ccc(-c3nc4c(s3)CN(C(=O)CO)CC4)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: LZRSMQARMRZWHQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 531.03, ALogP 2.93, HBA 8, HBD 2, PSA 107.99, QED 0.5
Compound (SMILES): Nc1ccc(-c2ccc(-n3nnc4c3C(=O)c3ccccc3C4=O)cc2)cc1
InChIKey: XYEVPIYTVBQTRF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.38, ALogP 3.29, HBA 6, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): C=CCc1c(O)n(-c2ccccc2OC)c(SCCC)nc1=O
InChIKey: GFVAVFMVDTVJNT-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.43, ALogP 3.18, HBA 6, HBD 1, PSA 64.35, QED 0.48