lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@](O)(c1ccc(F)c(Cl)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: HUOIHNIKPLCQPU-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.83, ALogP 3.51, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): Cc1scc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)c1NC(=O)C(N)CCNC(=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: HYVOPSNDVHSXJB-DDPKDVIOSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1478.7
Compound (SMILES): Cn1cccc1-c1cc(C(=O)N/N=C2/C(=O)Nc3ccccc32)[nH]n1
InChIKey: OGWVNOPIBCTONV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 3628.1 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.34, ALogP 1.5, HBA 5, HBD 3, PSA 104.17, QED 0.63
Compound (SMILES): CC(C)[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: PVCSOTMBZOCKKD-GUBZILKMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 303.17
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C
InChIKey: BPUZQHQHZJTWSH-INIZCTEOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in NIH3T3 cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 611.69, ALogP 4.33, HBA 10, HBD 1, PSA 124.24, QED 0.4
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1ccccc1)CCc1ccccc1-2
InChIKey: KGVYTAWUGBGWNT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 289.33, ALogP 4.15, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: LKPPJLGXLLPHKQ-AMZDPNTKSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 647.68, ALogP 5.28, HBA 5, HBD 3, PSA 127.25, QED 0.3
Compound (SMILES): CCCCS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIKey: YQFXISFHKCREAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 21460 nM (pChEMBL 4.670000076293945)
Descriptors: MW 416.57, ALogP 3.44, HBA 7, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sc(C)cc3n2)n1
InChIKey: ULKPUSCGSOFGMO-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.48, ALogP 3.79, HBA 7, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCC3)o2)c(F)c1
InChIKey: PNTQZQMDPXPEMD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.54, ALogP 5.1, HBA 6, HBD 2, PSA 120.22, QED 0.37
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2c(C)cccc2C)n1
InChIKey: MXHFEQGXTDYFAA-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cccc(Br)c3)cc2)c2c(N)noc2n1
InChIKey: VRCMVBKIZMPLAQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.27, ALogP 4.8, HBA 5, HBD 2, PSA 94.04, QED 0.49
Compound (SMILES): NC[C@H]1CCCN1c1c(/C=C(\F)c2nccc(-c3ccnnc3)n2)ccc(Oc2ccccc2)c1Cl
InChIKey: ZKXVLBHHQSXFBG-AREJXAQWSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of His-tagged recombinant human DGKalpha using DLG as substrate preincubated with substrate and ATP for 1 mins followed by compound addition and measured after 90 mins by ADP-Glo kinase assay
Measurement: IC50 <= 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 502.98, ALogP 5.77, HBA 7, HBD 1, PSA 90.05, QED 0.34
Compound (SMILES): CNC(=O)c1sc(-c2cccc(F)c2)cc1NC(=O)NCc1ccccc1
InChIKey: ONSOGUIYBQXYBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 383.45, ALogP 4.24, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): c1cc(CN2CCOCC2)cc(-c2ccccc2NCCCn2ccnc2)c1
InChIKey: JGVYMJJZFXGSAC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.5, ALogP 3.88, HBA 5, HBD 1, PSA 42.32, QED 0.61
Compound (SMILES): O=C(NCCc1c[nH]cn1)C(=O)NCCc1c[nH]cn1
InChIKey: SRJWMAXOCIEGRK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of QPCTL (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 276.3, ALogP -0.85, HBA 4, HBD 4, PSA 115.56, QED 0.51
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1-c1ccc(C(=O)O)cc1
InChIKey: DORDTZBROZYXDQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 494.37, ALogP 7.78, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)Nc1cccc(Sc2ncc(N3CCC(C)(N)CC3)nc2N)c1Cl
InChIKey: WLAGFKUNGMFZRU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 514.06, ALogP 4.83, HBA 8, HBD 4, PSA 131.42, QED 0.37
Compound (SMILES): O=C(N[C@@H]1C[C@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-TWLCBMPQSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): Cc1nc2c(NC(=O)C(O)CO)cccc2c(=O)[nH]1
InChIKey: CQBWWZLTWKOOEM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant His/MBP-tagged TNKS1 (1030 to 1317 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 263.25, ALogP -0.48, HBA 5, HBD 4, PSA 115.31, QED 0.6
Compound (SMILES): COc1nc(-c2ccc(OCC3CC3)cc2)sc1C(=O)O
InChIKey: OCZZGZXAJQUSJK-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 318.8 nM (pChEMBL 6.5)
Descriptors: MW 305.36, ALogP 3.31, HBA 5, HBD 1, PSA 68.65, QED 0.89
Compound (SMILES): Cc1nnc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)c2)o1
InChIKey: LQCYXJPNDIWONY-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.48, ALogP 3.12, HBA 8, HBD 3, PSA 136.03, QED 0.4
Compound (SMILES): N#C[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIKey: RYGYDSGHCDEGJW-XMMUSDFNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.55, ALogP 4.74, HBA 4, HBD 1, PSA 90.63, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: FLPFZAPLXXNDKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 2.8, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCC(C)=O)CCC(=O)N12
InChIKey: RZZSLJFCQMTDPW-UODBTFMRSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 478.59, ALogP 3.15, HBA 4, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): CCc1nc(C(C)C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)c(F)cc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: OODRFZHPGUOICT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 575.66, ALogP 7.79, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(C(=O)NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)oc31
InChIKey: DFDZZWRNQKXDAE-UHFFFAOYSA-O
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to N-terminal 6Hits-tagged/TEV-fused human wildtype TRAP1 extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 685.87, ALogP 8.25, HBA 4, HBD 1, PSA 62.55, QED 0.09
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cncc4ccccc34)n2)cc1
InChIKey: IUTILYNPBREMJR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): CNCCCNCc1cc2c(-c3ccc(C#N)cc3)c(-c3ccc(C)cc3)ncc2n1C
InChIKey: MHIAYIRDZRINFU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 225.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.56, ALogP 4.79, HBA 5, HBD 2, PSA 65.67, QED 0.4
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)cc3)CCOC4)cc2)cc1
InChIKey: QZTMBYQDSCRLMY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.69, ALogP 5.77, HBA 5, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(C(F)(F)F)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: IPCYYDRJXNRHPT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 532.3, ALogP 5.65, HBA 5, HBD 1, PSA 81.06, QED 0.34
Compound (SMILES): CN1CCN(c2cc(Oc3ccc(F)cc3)ccc2CNC(=O)c2cnc3ccc(F)cn23)CC1=O
InChIKey: BGQIFHQNMGVCJT-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.5, ALogP 3.61, HBA 6, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): CC1=CCC2CC1C(c1ccc(F)cc1)NC2(C)C
InChIKey: QVVUSMGSCUOMOA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 259.37, ALogP 4.22, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccccc2)nc2cc([N+](=O)[O-])ccc12
InChIKey: HRDUEFXRCJPLNF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 267.24, ALogP 2.5, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): CCCCNC(=O)C(c1c[nH]c(=O)[nH]c1=O)N(CC(C)CC)C(=O)Cn1cc(-c2cc(C)c(C)cc2C)nn1
InChIKey: MYNFRKYEWCDSFF-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to full length recombinant human BAG3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 537.67, ALogP 2.78, HBA 7, HBD 3, PSA 145.84, QED 0.3
Compound (SMILES): O=C(Oc1ccnc2c(Br)cccc12)c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12
InChIKey: XUYHTLBHDFYYCX-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 529.73, ALogP 6.52, HBA 6, HBD 0, PSA 69.38, QED 0.25
Compound (SMILES): O=C1c2cc(OCCc3cccc(C(F)(F)F)c3)ccc2-c2nc3nonc3nc21
InChIKey: YCGCCLNYPTVKNQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 extracted from IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.33, ALogP 3.86, HBA 7, HBD 0, PSA 91, QED 0.44
Compound (SMILES): COc1cc(CNCCNC(C)=O)nc(Nc2cccc(-c3ccccc3)c2F)n1
InChIKey: NZHPEMLLKBCPSP-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.47, ALogP 3.26, HBA 6, HBD 3, PSA 88.17, QED 0.47
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)cc3)n(C[C@@H]3CCO3)c2c1
InChIKey: RJAWMSGRHWLJMS-MHZLTWQESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 613.64, ALogP 7.41, HBA 6, HBD 1, PSA 86.47, QED 0.18
Compound (SMILES): CCCCC(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1
InChIKey: AWUKTWSGDHCYPA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.39, ALogP 4.08, HBA 2, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): C=CS(=O)(=O)NCCc1c[nH]c2ccccc12
InChIKey: QLDMQHDKCVVLSB-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.32, ALogP 1.77, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): N#Cc1ccc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(F)c1
InChIKey: DAFMETYDDXYEAL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 449.79, ALogP 6.81, HBA 3, HBD 2, PSA 74.15, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(/C(N)=N/O)cc1
InChIKey: SQNISDDISVNBBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 284.32, ALogP 2.73, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)c1
InChIKey: JAOPWERYBSLYFC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.4, ALogP 4.34, HBA 5, HBD 2, PSA 94.04, QED 0.57
Compound (SMILES): O=C(O)C(Cc1cc(F)cc(F)c1)(OCc1n[nH]c2cc(-n3nnc4c(F)cc(Br)cc43)ccc12)C(=O)O
InChIKey: DCKOTCDILYDMFE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 590.31, ALogP 4.14, HBA 7, HBD 3, PSA 143.22, QED 0.23
Compound (SMILES): C=C(C)[C@@H]1CCC(C(=O)O)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: LQHAPFLIUQWVJR-DLBZAZTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.45, ALogP 4.91, HBA 3, HBD 3, PSA 77.76, QED 0.48
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SWNIGAHTYOZSDW-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 579.64, ALogP 6.37, HBA 5, HBD 2, PSA 118.41, QED 0.26
Compound (SMILES): O=C(NCC1CCOCC1)c1cc(C(F)(F)F)c(N2CCOCC2)nn1
InChIKey: WUBSWWREBHQMBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 374.36, ALogP 1.49, HBA 6, HBD 1, PSA 76.58, QED 0.86
Compound (SMILES): N#Cc1cccc(-c2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)on2)c1
InChIKey: DSQVVWPWWMGQGN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 6357 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.32, ALogP 1.8, HBA 7, HBD 3, PSA 149.34, QED 0.62
Compound (SMILES): CC1=NN2C(C=C1C1CC1)C(C(N)=O)=C(N)C2c1c(C)ccc(O)c1C
InChIKey: FUGCSKYPJTWNAT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 352.44, ALogP 2.16, HBA 5, HBD 3, PSA 104.94, QED 0.77
Compound (SMILES): CS1(=O)=N[Se]c2ccccc21
InChIKey: QYXDTAPKSSCVKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.17
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3c(c2)CN(C)c2c-3ccc3ccccc23)CC1
InChIKey: GTPUSRNSUSBKAU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 456.59, ALogP 5.23, HBA 3, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OCc2cccc(B(O)O)c2)[C@H]1NC(C)=O
InChIKey: PITZXXBLHSULIU-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 13640 nM (pChEMBL 4.869999885559082)
Descriptors: MW 524.42
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(CC(F)(F)F)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: KJDMFWWCQWKEAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 567.57, ALogP 4.27, HBA 9, HBD 2, PSA 120.42, QED 0.35
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccc(Cl)cc6)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)OC(=O)c1ccc(Cl)cc1
InChIKey: LGSRNTPICNIHBH-WHMWSXRXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 54290 nM (pChEMBL 4.260000228881836)
Descriptors: MW 781.81, ALogP 9.18, HBA 7, HBD 3, PSA 130.36, QED 0.2
Compound (SMILES): Cc1cccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)c1
InChIKey: KHYYYTBMVQFJSX-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 360.43, ALogP 5.52, HBA 4, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: JREPPOCYXDMSQI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 507.42, ALogP 7.47, HBA 4, HBD 0, PSA 55.57, QED 0.26
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N1C(=C(C#N)C2c2ccc(-c3ccccc3)cc2)N=C(N)c2ccccc21
InChIKey: IRCLYRHYMVCEEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 470.58, ALogP 6.05, HBA 5, HBD 1, PSA 82.48, QED 0.49
Compound (SMILES): N#Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LLQLNAJIXQGXFP-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of human CK1alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)/C=C/C(=O)N3CCC3)c2)n1
InChIKey: KZBPWZGIDAHSIP-MDRMPYQZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 622.73, ALogP 3.33, HBA 8, HBD 3, PSA 143.25, QED 0.17
Compound (SMILES): CC(C)Oc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: BDYYBDFIMBIPJP-SZPZYZBQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 674.88, ALogP 8.49, HBA 8, HBD 0, PSA 113.04, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3OCCc3ccccc3)o2)c(C(=O)O)c1
InChIKey: YGBKHGWBTKMOAH-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.48, ALogP 5.53, HBA 5, HBD 2, PSA 98, QED 0.34
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2cccc(Br)c2)cc1
InChIKey: ZWJFURMVEADFAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 349.19, ALogP 3.19, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(F)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: AUXAZQRVBDQFQG-STZFKDTASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.39, ALogP 5.53, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): c1ccc(CCCOc2ccc(-c3ccccc3NCCCn3ccnc3)cc2)cc1
InChIKey: CLKCKRVSSJRZCO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 411.55, ALogP 6.06, HBA 4, HBD 1, PSA 39.08, QED 0.3
Compound (SMILES): Cc1cc(Oc2c(C)nn(C)c2C)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: WWLVJWJHUALCSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.37, ALogP 3.32, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3cccnc32)c(F)c1
InChIKey: XTTKLLHJZOFKEA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 315.35, ALogP 2.68, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)n[nH]1
InChIKey: GJUFIVLEUQVDQJ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 294.34, ALogP 1.34, HBA 4, HBD 3, PSA 103.95, QED 0.79
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: BOKSHVLKMIGKKB-ZWXJPIIXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 564.13, ALogP 7.26, HBA 4, HBD 2, PSA 74.15, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3c[n+]1CC2
InChIKey: LSENHZSSVHPTSB-UHFFFAOYSA-O
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 209.74 nM (pChEMBL 6.679999828338623)
Descriptors: MW 524.52, ALogP 5.59, HBA 4, HBD 2, PSA 72.7, QED 0.32
Compound (SMILES): C=C(C)C(=O)NCc1c(CNC(=O)c2cnc3ncc(F)cn23)ccc(Oc2ccc(F)cc2)c1F
InChIKey: DVFBKXGGSNTQKF-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 495.46, ALogP 4.06, HBA 6, HBD 2, PSA 97.62, QED 0.36
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ZGTMIAQJSVSDHZ-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using (Z)-Arg-Leu-Arg-Gly-Gly-4-methyl-coumaryl-7-amide as substrate measured every 150 sec for 1 hr by multimode reader assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.64, ALogP 6.87, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CN1CCC(Oc2cc(C(N)=O)ccc2NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: QIYZUPSTSKPLNB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.9, ALogP 3.65, HBA 4, HBD 3, PSA 100.45, QED 0.58
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccc(C)cc3-c3ccccc3)oc2c1
InChIKey: DQJNNMKVEKDFGT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.5, ALogP 4.84, HBA 5, HBD 1, PSA 85.61, QED 0.48
Compound (SMILES): CC[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: WHUXDUCKEQECOF-CIUDSAMLSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.14
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ncnc5c3)N(C)C(=O)N4)CC2)c(F)n1
InChIKey: MFFYDTWWAFCWIV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.48, ALogP 1.83, HBA 7, HBD 2, PSA 106.59, QED 0.58
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: YYADUXGUPWROHK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.53, ALogP 5.1, HBA 4, HBD 2, PSA 95.58, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)cc3OC)n2)c2ccccc21
InChIKey: NDOCNFMCZNJBRY-UNLAWSRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 611.75, ALogP 6.4, HBA 9, HBD 3, PSA 122.64, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SRFGFBLZDUNENE-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 579.64, ALogP 6.37, HBA 5, HBD 2, PSA 118.41, QED 0.26
Compound (SMILES): COc1ccc2[nH]c(CN3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)nc2c1
InChIKey: KDYMIBOFKGLUHF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.47, ALogP 2.72, HBA 7, HBD 1, PSA 92.17, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6c(Cl)cccc6Cl)cc5)[nH]c4c3)cc2)CC1
InChIKey: DEDYOJBVTJURII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 22.38 nM (pChEMBL 7.650000095367432)
Descriptors: MW 556.5, ALogP 7.21, HBA 4, HBD 2, PSA 64.26, QED 0.24
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c1
InChIKey: JZUFETJZMPUZDW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 501.41, ALogP 6.52, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2Oc2ccc3c(ccn3C)c2)c(Cl)c1Cl
InChIKey: UATHXGNWYYSDOA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.32, ALogP 5.27, HBA 4, HBD 3, PSA 102.14, QED 0.38
Compound (SMILES): O=C(NCc1noc(C2CCC(=O)N2CCc2ccccc2)n1)Nc1ccccc1
InChIKey: BALMKZZMMRUDLQ-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 405.46, ALogP 3.3, HBA 5, HBD 2, PSA 100.36, QED 0.63
Compound (SMILES): CCCc1cc(C(=O)Nc2cccc(F)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: CAFJUNUZEJTCMN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1896 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.42, ALogP 3.39, HBA 5, HBD 3, PSA 96.25, QED 0.42
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5ccccn5)CC4)n3-2)OCCO1
InChIKey: KPCDLWYXDNOSBC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 438.92, ALogP 2.48, HBA 8, HBD 0, PSA 68.54, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: MHTCQYIMXKTDAB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 348.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 519.56, ALogP 5.13, HBA 9, HBD 4, PSA 156.43, QED 0.11
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)no1
InChIKey: QVBCMZPRRJGLAJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 446.94, ALogP 5.3, HBA 7, HBD 2, PSA 97.12, QED 0.42
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: ADMICOIRJIWXFS-QXUSSCGESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 761.08, ALogP 2.98, HBA 7, HBD 7, PSA 172.16, QED 0.09
Compound (SMILES): CCc1nc(C23CC4CC(CC(C4)C2)C3)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: HZYKAGKNCZZUQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 159.84 nM (pChEMBL 6.800000190734863)
Descriptors: MW 649.81, ALogP 8.99, HBA 6, HBD 2, PSA 93.28, QED 0.18
Compound (SMILES): Cc1nc(C(C)C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: BMTFSYJRCVDVAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 133.47 nM (pChEMBL 6.880000114440918)
Descriptors: MW 561.63, ALogP 7.54, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(/C=C/C(=O)NO)cc3C2=O)cc1
InChIKey: VOXQGBHNRCNUIM-UWEUVYFBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.4, ALogP 3.54, HBA 5, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C)c1ccc(Cl)cc1
InChIKey: IYTZWSDIZIGWID-OJJQZRKESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Binding affinity to human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells assessed as dissociation constant measured after 60 secs by SPR analysis
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 513.08, ALogP 3.39, HBA 4, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCC3CO3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: VQSDSBHDDMFLIB-FRIKZZABSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 688.86, ALogP 7.48, HBA 9, HBD 0, PSA 125.57, QED 0.16
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccoc2)cc14
InChIKey: ORZOGXMTJGHUQO-OPXDIOCMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 388.47, ALogP 4.09, HBA 5, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Cc1cc(Oc2ccnn2C)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: SPBSFPOPRQOGMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.32, ALogP 2.7, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): Cc1cc(Oc2cnn(C)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: QIQKVYAGJPEHBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 327.32, ALogP 2.7, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): CCCc1nc(C)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)c(F)cc3Oc3ccc(F)cc3C)c2o1
InChIKey: NJWYOGHQMRPWEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 127.57 nM (pChEMBL 6.889999866485596)
Descriptors: MW 547.6, ALogP 7.06, HBA 6, HBD 2, PSA 93.28, QED 0.23