lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: FCENERHFAKRTAS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.39, ALogP 4.01, HBA 3, HBD 0, PSA 53.33, QED 0.86
Compound (SMILES): CCCCC1=NC(C(C)C)=C(CC(=S)N2CCCC2)CN1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: BFLRUGGONDZDFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 557.76, ALogP 6.82, HBA 6, HBD 1, PSA 77.73, QED 0.28
Compound (SMILES): Cc1cc(C)cc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)c1
InChIKey: YEJPAUXCGZXHNF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 528.7, ALogP 5.46, HBA 4, HBD 3, PSA 104.53, QED 0.21
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cn(-c4ccncc4)nn3)c(O)cc2Br)C1=O
InChIKey: DNJQJPDPLOLCEN-IDUWFGFVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.32, ALogP 3.38, HBA 9, HBD 1, PSA 110.44, QED 0.54
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2Cl)CC1)c1ccc(F)cc1
InChIKey: IHNSUSUUGKHFOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): COc1ncc(-c2cc(OC[C@H]3CN(C)CCO3)c3c(n2)COC3)cc1NS(C)(=O)=O
InChIKey: CAGHFBUEKMPCBS-CQSZACIVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.52, ALogP 1.26, HBA 9, HBD 1, PSA 112.11, QED 0.67
Compound (SMILES): Cc1ccc(COc2ccc(CN(C=O)C(C(=O)NC(C)(C)C)c3c(C(=O)O)[nH]c4cc(Cl)ccc34)cc2)cc1
InChIKey: ACUIQAXLSNBKIL-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 562.07, ALogP 6.02, HBA 4, HBD 3, PSA 111.73, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](F)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: LSJVCOVXVVLGNL-MHDIRSDWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells in presence of digitonin by IFN reporter gene assay
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 692.55, ALogP 1.22, HBA 19, HBD 5, PSA 248.99, QED 0.15
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1-c1c[nH]c2ccccc12
InChIKey: DXVVOZODYGFRKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 304.36, ALogP 3.41, HBA 5, HBD 2, PSA 71.42, QED 0.61
Compound (SMILES): [N-]=[N+]=N[C@H]1CC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: MCMLNAPQDOZTMY-OKILXGFUSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.36, ALogP 5.28, HBA 3, HBD 0, PSA 78.97, QED 0.28
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(Cl)c3)ncn2)C1
InChIKey: VGLJNKJNGOGYKZ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.77, ALogP 1.92, HBA 6, HBD 1, PSA 91.14, QED 0.86
Compound (SMILES): CCOP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: UFKOKOOBHYFYGR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escherichia coli assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.22, ALogP 3.08, HBA 8, HBD 4, PSA 133.9, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCN)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: QKFUAASLDNNMNV-BNRIZDFSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 = 7418 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1444.69
Compound (SMILES): COc1ccc(CCN2CCN(CCc3ccc(OC)cc3)CC2)cc1.Cl.Cl
InChIKey: GPOXYGRNZWVLSL-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat whole brain homogenate (excluding cerebellum) after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WRAKVAUDPWLLRB-WQONEUKNSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 3266.5
Compound (SMILES): CCn1cc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)n3c2)cn1
InChIKey: PWEFYWSSHMCQLK-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.39, ALogP 1.64, HBA 7, HBD 1, PSA 91.25, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIKey: FERIXKUWSGZYOJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.43, ALogP 3.29, HBA 5, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): CNC(=O)Nc1cc(Oc2ccccn2)c(-c2ccc(OCCO)nc2)cn1
InChIKey: UCYCJSFXKNSDPY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.39, ALogP 2.45, HBA 7, HBD 3, PSA 118.49, QED 0.58
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ZKMJOAJLYCIOIU-FGJQBABTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 462, ALogP 4.35, HBA 4, HBD 4, PSA 95.83, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: SOEYZMYHBZQNMQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of porcine kidney DAO incubated for 60 mins using H2O2 substrate by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1
InChIKey: RBBRZDXLYUXHJO-AWNIVKPZSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of S-COMT in Wistar rat liver assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 5 mins by chromatographic analysis
Measurement: IC50 = 137.6 nM (pChEMBL 6.860000133514404)
Descriptors: MW 340.29, ALogP 2.66, HBA 7, HBD 2, PSA 133.69, QED 0.21
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)[S+]([O-])Cc2cncs2)cc1
InChIKey: XQKZXULTJKQITC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 10570 nM (pChEMBL 4.980000019073486)
Descriptors: MW 341.5, ALogP 4.8, HBA 3, HBD 0, PSA 35.95, QED 0.63
Compound (SMILES): O=C(CCC1CCN(CC2CCCCC2)CC1)c1cc(Cl)c2[nH]ccc2c1
InChIKey: JWNWVBYZLJCIIB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.97, ALogP 6.08, HBA 2, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): Cc1nnnn1-c1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIKey: YTNJBJHNTIQCJD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 366.81, ALogP 3.08, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(CC(=O)O)C2)c1Cl
InChIKey: XOHQHRJLOSJORD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulated IL-17 secretion after 48 hrs by ELISA
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.71, ALogP 6.33, HBA 5, HBD 1, PSA 71.5, QED 0.44
Compound (SMILES): COc1cccc(/C=N/C2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: GGLDJGOCUBPSEY-PXLXIMEGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 338.45, ALogP 3.79, HBA 4, HBD 0, PSA 34.06, QED 0.75
Compound (SMILES): CCC(O)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIKey: CJEPCVNMGKMCGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused RORgammat LBD (267 to 516 residues) (unknown origin) expressed in human Jurkat cells measured after 18 hrs by native IL17 promoter driven steady-glo luciferase assay
Measurement: EC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.46, ALogP 5.23, HBA 3, HBD 1, PSA 54.37, QED 0.52
Compound (SMILES): O=C(c1cccc2ccccc12)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: OXUZUFGQZRDDAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 413.52, ALogP 5.13, HBA 5, HBD 0, PSA 47.36, QED 0.41
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CC4)cc(N[C@@H]4CCCC[C@H]4O)nc23)ccc1C(=O)NC1CC1
InChIKey: RYDMSGFOGPYVNV-DHIUTWEWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.61, ALogP 4.13, HBA 7, HBD 4, PSA 103.58, QED 0.39
Compound (SMILES): CN1CCN(c2cc(N)nc3ccccc23)CC1
InChIKey: DDMQDEUOSVLRBZ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 643000 nM (pChEMBL 3.190000057220459)
Descriptors: MW 242.33, ALogP 1.57, HBA 4, HBD 1, PSA 45.39, QED 0.82
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: JZJRDFFBFLJGOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membrane
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 338.37, ALogP 1.61, HBA 6, HBD 2, PSA 75.72, QED 0.89
Compound (SMILES): CN1C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H]1C(N)=O
InChIKey: BBAPBCFCILVQKM-VABKMULXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -0.86, HBA 7, HBD 9, PSA 265.69, QED 0.07
Compound (SMILES): Cn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(C(=O)NCC3CC3)c(OCC(F)F)cc21
InChIKey: SLTBCEVHFGDXIP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 expressed in CHO-K1 cells using PGH2 as substrate assessed as PGE2 formation preincubated for 20 mins followed by addition of substrate measured after 60 secs by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 599.99, ALogP 5.71, HBA 6, HBD 3, PSA 97.28, QED 0.25
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1c1ccccc1
InChIKey: MJERVHJXUSZIAM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.34, ALogP 4.12, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(C)C)C(C)(C)C)C(N)=O
InChIKey: ITMXJGBZAREGLK-HDKRJUJCSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 2550.97
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCCN)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MXSJXPSHGDADFY-ZABOXFJKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 886.11, ALogP -0.43, HBA 12, HBD 9, PSA 284.25, QED 0.12
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: RFSIDLDLGOAJBK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 6894 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.47, ALogP 4.63, HBA 6, HBD 2, PSA 114.71, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3c(c1)OCCO3)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: DKOFOAFZZREFSH-ZLKJLUDKSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.53, ALogP 0.2, HBA 13, HBD 3, PSA 186.93, QED 0.42
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: WMJNCDUCZLUGOV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 484.56, ALogP 3.81, HBA 10, HBD 2, PSA 119.74, QED 0.3
Compound (SMILES): CN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3ccc4nn(C)c(Cl)c4c3)c2C)C1
InChIKey: OHRYSYNKTDKAKX-KRWDZBQOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.96, ALogP 3.83, HBA 7, HBD 1, PSA 91.77, QED 0.47
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc6c(c5)CCN6CC(F)(F)F)cc4)c12)CCC3
InChIKey: APNXXDTZYNCUQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 506.53, ALogP 4.6, HBA 6, HBD 2, PSA 89.07, QED 0.41
Compound (SMILES): C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: CFSAYQVTXBMPRF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat Androgen receptor ligand binding domain measured by competitive ligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2sc(N3CCOCC3)nc2-c2ccc(Cl)cc2)cc1OC
InChIKey: AOOLOSMJMYXONW-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase2 preincubated for 10 mins followed by CO2 solution addition by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 485.99, ALogP 4.97, HBA 7, HBD 1, PSA 72.92, QED 0.48
Compound (SMILES): Brc1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: DAAWBWUTQHPIQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.26, ALogP 5.87, HBA 3, HBD 1, PSA 38.06, QED 0.48
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(OC)c(OC)c3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: WCOOSQRRSLAKAN-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 570.82, ALogP 8.26, HBA 4, HBD 0, PSA 42.01, QED 0.18
Compound (SMILES): Nc1ncnc2c1c(COCc1ccccc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: FCFKVFKIDWFDRZ-SCFUHWHPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.48, ALogP -1.04, HBA 12, HBD 4, PSA 197.93, QED 0.32
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc([C@]34CCOC[C@H]3C4)n2)cc1
InChIKey: KJYGQABPFHCAMC-KUHUBIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 2.96, HBA 4, HBD 2, PSA 76.14, QED 0.9
Compound (SMILES): O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1c(F)cccc1Cl
InChIKey: OUFCSOOPODDBIP-FMQZQXMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.73, ALogP 0.2, HBA 6, HBD 4, PSA 132.1, QED 0.43
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
InChIKey: ZNJUABQCCXFFKD-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.87, ALogP 3.61, HBA 6, HBD 3, PSA 96.92, QED 0.5
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnc(C(F)(F)F)n3)cc2F)C1
InChIKey: ALISHZYUMKMKSX-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.32, ALogP 2.59, HBA 5, HBD 1, PSA 81.91, QED 0.65
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(Br)cc2)n1
InChIKey: PTCSPZKYHJALTJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 281.65 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.34, ALogP 3.18, HBA 9, HBD 0, PSA 93.17, QED 0.26
Compound (SMILES): O=C1NC(c2ccc(N3CCCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VOAILVZOBZWPFK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.06, ALogP 6.33, HBA 5, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(/N=N/c6ccc(O)cc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KJSFZUPGBASZMX-TWLOIDJHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 577.73, ALogP 7.21, HBA 7, HBD 1, PSA 75.88, QED 0.3
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2Cl)nc1
InChIKey: IVRBCZNFWMXSMN-XMMPIXPASA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 561.43, ALogP 4.94, HBA 6, HBD 2, PSA 117.18, QED 0.34
Compound (SMILES): Cc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KPAHTAFRNBMJNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 294.44, ALogP 3.75, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)ccc1Cl
InChIKey: ZIMLRKWQDLVPEK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.92, ALogP 2.83, HBA 7, HBD 1, PSA 92.17, QED 0.5
Compound (SMILES): Cn1nc(CNCCc2nc3ccccc3[nH]2)cc1C(=O)NCc1ncccc1F
InChIKey: IHIZOMHRTYJFDJ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 407.45, ALogP 2.09, HBA 6, HBD 3, PSA 100.52, QED 0.39
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(C(=O)O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: FWANEOFKIJDWKT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 444.92, ALogP 5.69, HBA 5, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): Nc1c(C(=O)NCc2ncc(C(=O)NC3CC3)s2)cnn1-c1ccccc1
InChIKey: LFTXLPYHWCSFSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 382.45, ALogP 1.73, HBA 7, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1
InChIKey: DERDFRADKKOEOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 150.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.53, ALogP 3.04, HBA 8, HBD 4, PSA 155.23, QED 0.41
Compound (SMILES): C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2cccc(Cl)c2)n1
InChIKey: IJWHZKLCCGLAPK-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 140.38 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.94, ALogP 5, HBA 7, HBD 0, PSA 62.46, QED 0.26
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCCNC(=O)OC(C)(C)C)c12
InChIKey: SFVRMDXSRZOLCX-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.54, ALogP 3.1, HBA 8, HBD 3, PSA 150.46, QED 0.4
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2s1)C(=O)O
InChIKey: ZTKLMCIWOBIBEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 540.73, ALogP 7.28, HBA 6, HBD 2, PSA 96.36, QED 0.14
Compound (SMILES): O=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: OJZOATKRUUBXBM-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by caliper motility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.96, ALogP 4.93, HBA 6, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): C(=N/Nc1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2cn(-c3ccccc3)nn2)cc1.Cl
InChIKey: HQAMXWRSVQROCK-APPLVYIASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.57, ALogP 5.72, HBA 7, HBD 1, PSA 77.22, QED 0.24
Compound (SMILES): COc1ccnc(N2CCN(C(=O)c3cccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)c3)CC2)n1
InChIKey: YSIDYJROJOQGET-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 485.5, ALogP 2.16, HBA 8, HBD 1, PSA 127.95, QED 0.54
Compound (SMILES): COc1ccc(-c2c(-c3ccc(F)cc3)noc2N)cc1
InChIKey: DYJDQPYLMDDAMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.29, ALogP 3.74, HBA 4, HBD 1, PSA 61.28, QED 0.8
Compound (SMILES): Cc1nn(CCCC#N)nc1-c1ncnc2[nH]ccc12
InChIKey: MOIDUYZWCHQXAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human C-terminal 6His-tagged JAK2 (808 to end amino acids) expressed in Sf21 cells measured after 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 267.3, ALogP 1.83, HBA 6, HBD 1, PSA 96.07, QED 0.73
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: RIPPNYZENHPVOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 597.63, ALogP 4.94, HBA 11, HBD 1, PSA 152.75, QED 0.11
Compound (SMILES): COc1ccc2c(c1)[C@H]1C[C@@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@@]1(O)[C@H](N(CC1CC1)S(=O)(=O)c1ccccc1)C2
InChIKey: HCJAGZVKKLYCRB-RONAQTRRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay based by Cheng-Prusoff equation analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 590.74, ALogP 4.85, HBA 6, HBD 1, PSA 100.29, QED 0.36
Compound (SMILES): Cn1c(=O)[nH]c2cc(OCc3cccc(Cl)c3)ccc21
InChIKey: GVAVRXBJOJKOGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 288.73, ALogP 3.1, HBA 3, HBD 1, PSA 47.02, QED 0.8
Compound (SMILES): Cc1cc(N2CCOCC2)c2ccccc2n1
InChIKey: MVHYZDDSGBXCEZ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 597000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 228.29, ALogP 2.38, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CCC(CC)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: SRVORHXYXKBAFU-AFCLKFOHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.52, ALogP 0.51, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cncnc1N
InChIKey: RSRJOSFZMGPTDI-CPSFFCFKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.3, ALogP 3.33, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): COCCNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: PBRBGXBCLGKNPA-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione as substrate preincubated for 1 to 6 mins followed by substrate addition by spectrophotmetric analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.22, ALogP 1.44, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](/C=C/CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1)C(=O)O
InChIKey: AFTUPWIMZJVSAD-XCSXSTNHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin)
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 538.65, ALogP 1.53, HBA 6, HBD 6, PSA 170.85, QED 0.19
Compound (SMILES): CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1)S(C)(=O)=O
InChIKey: DTFDEKFILXLBIA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 541.7, ALogP 2.93, HBA 9, HBD 1, PSA 107.55, QED 0.4
Compound (SMILES): OC(CNCc1cccc(OCc2ccccc2)c1)Cn1cc(Br)c2cc(Br)ccc21
InChIKey: DETGCLIOJUVWEZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 544.29, ALogP 5.9, HBA 4, HBD 2, PSA 46.42, QED 0.28
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3cccnc3)c2)cc1
InChIKey: ISPUJBLDJIDXNR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.59, ALogP 3.7, HBA 6, HBD 2, PSA 117.7, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C/C=C\C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YSFKNPRFMZPTER-WFGWIIQFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at GFP-tagged neuropeptide Y4R (unknown origin) expressed in HEK293T cells assessed as beta-arrestin2 recruitment measured after 60 mins by H33342 staining-based imaging method
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1704.02
Compound (SMILES): Oc1ccc(Br)cc1-c1cnc[nH]1
InChIKey: NWUYJSILZPJMEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 239.07, ALogP 2.54, HBA 2, HBD 2, PSA 48.91, QED 0.8
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(F)(F)C1
InChIKey: NYOJJFMXAQIOSI-SNVBAGLBSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.4, ALogP 1.9, HBA 6, HBD 2, PSA 95.91, QED 0.84
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)nc(F)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: DFALHAIVOQROLH-GFHWJRTRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R71H/G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 678.4, ALogP -0.2, HBA 18, HBD 5, PSA 289.19, QED 0.14
Compound (SMILES): CCCCCC[C@@H](Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2s1)C(=O)O
InChIKey: GTNKAJJMCCFDIU-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at Gal4-fused PPARgamma LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 533.52, ALogP 6.92, HBA 6, HBD 2, PSA 96.36, QED 0.21
Compound (SMILES): COc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1
InChIKey: STOZTMZCUWJXDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 452.47, ALogP 4.16, HBA 9, HBD 1, PSA 107.96, QED 0.39
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1
InChIKey: GGOCZXPIHGKPPC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.46, ALogP 4.44, HBA 4, HBD 0, PSA 56.57, QED 0.64
Compound (SMILES): CCOc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: UJCWSBXCKAMRCP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant KAT6A (unknown origin) expressed in C57BL/6 mouse embryonic fibroblasts assessed as reduction in cell proliferation supplemented with fresh medium containing compounds every 48 hrs after for 168 hrs under low oxygen condition
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.36, ALogP 1.85, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4CC(F)(F)C4)CC3)cc2C1=O
InChIKey: QGSMXPXNLKMOSS-HSZRJFAPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced IL-6 production preincubated for 90 mins followed by R848 stimulation and measured after 3.5 hrs by MSD assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 571.6, ALogP 2.97, HBA 8, HBD 2, PSA 106.31, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: XBJDTELTAIBIJL-MHZLTWQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 502.66, ALogP 3.65, HBA 6, HBD 2, PSA 92.15, QED 0.37
Compound (SMILES): COc1ncc(-c2cc(OCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ZHVCBNVDQBAPFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 573.58, ALogP 4.14, HBA 9, HBD 3, PSA 152.63, QED 0.14