lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)/C(=N\NC(N)=S)c1ccc(C2CCCCC2)cc1
InChIKey: KYRKSXKLMKCNEN-KNTRCKAVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 98310 nM (pChEMBL 4.010000228881836)
Descriptors: MW 303.48, ALogP 3.93, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NS(=O)(=O)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ZDMWQHIIHYYGIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 493.98, ALogP 4.18, HBA 7, HBD 1, PSA 97.19, QED 0.46
Compound (SMILES): O=C1C=C[C@]23C(c4ccccc4)=CC(=O)N2[C@H](c2cc(F)cc(F)c2)C(=O)N[C@@H]3C1
InChIKey: SKFQTAXUNYRDMP-KJXAQDMKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.39, ALogP 2.7, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: PEIYHGIZJQATLS-ZWPUOCBDSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 3738.51
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2[N+](=O)[O-])C(=O)N(C)C1=O
InChIKey: IDYBPZJNAJVZTP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) at 30 uM using xanthine as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by spectrophotometric method relative to control
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 289.25, ALogP 1.03, HBA 5, HBD 0, PSA 100.83, QED 0.35
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCN(C3CCCO3)CC2)cc1
InChIKey: LHYUQEXAICSENK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.54, ALogP 3.9, HBA 4, HBD 0, PSA 24.94, QED 0.66
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC
InChIKey: JWEWCJIKBAXRBJ-BQYQJAHWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 577.7, ALogP 5.84, HBA 9, HBD 0, PSA 85.22, QED 0.14
Compound (SMILES): Cc1ccc2nc3ccccc3c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c2c1
InChIKey: OVOOGEWYBGFIML-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 6.08, HBA 4, HBD 3, PSA 96.69, QED 0.29
Compound (SMILES): CC(C)CCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I
InChIKey: CZNWOGJNDKRJPJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.29, ALogP 4.16, HBA 5, HBD 2, PSA 72.31, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(=O)c2nocc12
InChIKey: QYWGVGXFTAOUQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 227.22, ALogP 1.68, HBA 5, HBD 0, PSA 60.92, QED 0.63
Compound (SMILES): Clc1ccccc1-c1nc2c(NCC3CCNCC3)ncnc2o1
InChIKey: CYMXEWSAQIMSOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 3.35, HBA 6, HBD 2, PSA 75.87, QED 0.76
Compound (SMILES): Cc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)cc1
InChIKey: ZXKRQJUEMIQQTA-DIRPYQRSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 57310 nM (pChEMBL 4.239999771118164)
Descriptors: MW 385.49, ALogP 5.19, HBA 4, HBD 0, PSA 45.56, QED 0.58
Compound (SMILES): N#Cc1ccc(/C(=C2/C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)c2ncc[nH]2)cc1
InChIKey: HMNFHQAZRWIRAH-YSBOMUIGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 475.51, ALogP 3.66, HBA 5, HBD 4, PSA 130.9, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Br)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PYGHUQICKJSOQB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 891.66, ALogP 8.3, HBA 6, HBD 4, PSA 167.06, QED 0.06
Compound (SMILES): COc1cccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIKey: KQZBKGOAFWFJEZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 295.34, ALogP 3.86, HBA 2, HBD 2, PSA 62.32, QED 0.75
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(I)cc5)c4)s3)ccc2C1=O
InChIKey: GMFVXDQEXFYBHA-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 587.46, ALogP 5.47, HBA 5, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)c1c(O)cc(-c2cccc(Cl)c2)n2ncnc12
InChIKey: FHXAZIRZQXEKGQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.73, ALogP 1.57, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): CC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccc2C1=O
InChIKey: GQVYWHVTDLQUQS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.48, ALogP 5.75, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CN(CCCNC(=O)c1cccc(Cl)c1Cl)Cc1ccccc1
InChIKey: NXKFVTNHLNZYJK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 351.28, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2)c(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: RVCOWCKBDQWFFQ-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 471.39, ALogP 4.9, HBA 4, HBD 2, PSA 92.34, QED 0.53
Compound (SMILES): CCN(C)C(=O)Oc1cccc(NC(=O)CCCCC2CCSS2)c1
InChIKey: IJIZELZKMWGYRB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) pre-incubated for 20 mins before S-Butyrylthiocholine iodide substrate addition by Ellman reagent based spectrophotometry
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 382.55, ALogP 4.79, HBA 5, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: SDNGUWKKARNBMG-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 Kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 615.64, ALogP 2.81, HBA 9, HBD 2, PSA 180.71, QED 0.24
Compound (SMILES): C#CCN(C)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: VFBYGRIXBHEZMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.46, ALogP 1.08, HBA 6, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: DSZOFJXPHBIQQF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.35, ALogP 5.88, HBA 7, HBD 1, PSA 124.09, QED 0.29
Compound (SMILES): Nc1nnsc1-c1ccccc1
InChIKey: JUOLCCPPLUYATM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 177.23, ALogP 1.79, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4ccc(F)cc4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: IDBTZXNIEYOUFN-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 582.69, ALogP 5.8, HBA 6, HBD 2, PSA 91.62, QED 0.15
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccccc5O)c34)n(-c3ccccc3)c(=O)c12
InChIKey: TWLUUMHXOOFHTJ-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 477.53, ALogP 4.61, HBA 8, HBD 3, PSA 113.13, QED 0.33
Compound (SMILES): COc1cccc(C(=O)Nc2cc(F)c(Oc3ccc(O)cc3)c(F)c2)c1
InChIKey: SRAPZUMSDHQCDQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 371.34, ALogP 4.72, HBA 4, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccc(CN2CCC(O)CC2)cc1
InChIKey: LBJUQENGWONWHC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 597.12, ALogP 6.8, HBA 7, HBD 4, PSA 115.55, QED 0.15
Compound (SMILES): Cc1nn(Cc2nc3ccccc3n2CCCCO)c2ccccc12
InChIKey: YQJWXIQIDRAIQZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 334.42, ALogP 3.52, HBA 5, HBD 1, PSA 55.87, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2ccccc2C1
InChIKey: XAPSINUNBDPEQI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.36, ALogP 4.05, HBA 4, HBD 0, PSA 76.59, QED 0.53
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC(C)C)ccc43)nc2N1C1CCCC1
InChIKey: NMVMZFAZMNUQMX-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 97.75 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.58, ALogP 4.06, HBA 6, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccccc34)c12
InChIKey: MQUZTKXBCFOZRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 453.51, ALogP 5.33, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): O=C1Nc2ccccc2C1(c1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CGAJEOAABLRCEL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 819.88, ALogP 5.79, HBA 9, HBD 5, PSA 239.3, QED 0.07
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccc1F.Cl
InChIKey: JMPGDAKPGITRDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): Cl.N[C@H]1[C@H]2Cc3cc(Br)ccc3[C@@H]12
InChIKey: YIJUJFJDCVGJRT-JYNKJOSWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 224.1, ALogP 2.05, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3cc4ccccc4o3)nc2cc1OCCCN1CCCC1
InChIKey: GYWSZPPSPBAWHB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 514.67, ALogP 6.03, HBA 7, HBD 1, PSA 63, QED 0.27
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: UHXSTTRUCZHDJW-QVWIHFFISA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1165.37
Compound (SMILES): Cc1nc2c(N3CCNCC3)ccnc2n1Cc1ccccc1
InChIKey: DZOZZDQGFXKWDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 307.4, ALogP 2.2, HBA 5, HBD 1, PSA 45.98, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3cccc(F)c3)C2=O)CC1.Cl
InChIKey: CANVNDRZRVVCMC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.52, ALogP 1.78, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC)nc1
InChIKey: UEHGHDJPDQDZPX-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.6, ALogP 4.5, HBA 6, HBD 2, PSA 73.39, QED 0.45
Compound (SMILES): CO[C@@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1
InChIKey: LLKJOBMNGQUGKE-BRVRNLPISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.56, ALogP 4.91, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): O=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1
InChIKey: CRKMXHLUZCJURN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D3
Measurement: IC50 > 12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 317.78, ALogP 2.83, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCCC(=O)Nc1ccccc1N
InChIKey: HRHIMNJCOWFUGR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 742.79, ALogP 10.51, HBA 5, HBD 3, PSA 109.05, QED 0.09
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC3(N)COC3)c2c1
InChIKey: BNHKKAWGNKMZHC-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.51, ALogP 3.77, HBA 5, HBD 2, PSA 63.41, QED 0.69
Compound (SMILES): CNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: RZLGGVDLRFPCDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.49, ALogP 0.27, HBA 6, HBD 4, PSA 130.75, QED 0.45
Compound (SMILES): COc1c(O)cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: GMGRYHOHJJROMP-BODNZJIQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 454.52, ALogP 5.46, HBA 7, HBD 4, PSA 116.45, QED 0.41
Compound (SMILES): Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: DKFKIHZPQKGGTE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.88, ALogP 3.07, HBA 6, HBD 2, PSA 114.19, QED 0.63
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OC(F)(F)C(F)(F)F)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: NUPDMUKKVYYVHE-HZPDHXFCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 531.34, ALogP 3.94, HBA 7, HBD 2, PSA 111.72, QED 0.57
Compound (SMILES): O=c1c(OCCCCCO)coc2cccc(CC3CCCCC3)c12
InChIKey: VNDKCGPTXXVPGE-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.45, ALogP 4.46, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\SC(=O)NC3=O)c2c1
InChIKey: UHCNXPRYGQVPQB-WCIBSUBMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.3, ALogP 2.5, HBA 4, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4OC=C(C(=O)OC)[C@H]5C[C@H](OC)O[C@@H](C)[C@@H]45)O[C@H](CO)[C@H]3O)C[C@H]12
InChIKey: ZVUWCGLUFOPCBF-FFYQRWTGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 792.78, ALogP -2.12, HBA 20, HBD 6, PSA 266.28, QED 0.13
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)cc3)cc2n1
InChIKey: CVZVOBCDVVBZMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 559.47, ALogP 6.27, HBA 5, HBD 3, PSA 110, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: RARAMGIQFJHXBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.49, ALogP 5.99, HBA 6, HBD 2, PSA 97.42, QED 0.41
Compound (SMILES): CCOC(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(=O)O
InChIKey: JYQQNGYRZAHKLX-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 577.66, ALogP 5.09, HBA 9, HBD 1, PSA 113.29, QED 0.16
Compound (SMILES): Cn1ccc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cc1=O
InChIKey: GXGRNWVRDQTYLG-KWQFAZJVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(N([C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)S(C)(=O)=O)cc2)cn1
InChIKey: VJFZHLXFXHOTLG-AQYVVDRMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.57, ALogP 3.54, HBA 7, HBD 1, PSA 103.91, QED 0.62
Compound (SMILES): CSc1cccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1
InChIKey: BRJPATAEJZRZNJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.41, ALogP 3.81, HBA 4, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2csc3ccccc23)C(=O)O1
InChIKey: XELZELDAOXMYOD-MDWZMJQESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 28.77 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.46, ALogP 3.55, HBA 6, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccccc3)nc2cc1OCCCN1CCCC1
InChIKey: HUZMGEQBIBBTAM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.65, ALogP 5.28, HBA 6, HBD 1, PSA 49.86, QED 0.43
Compound (SMILES): C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(\F)CN
InChIKey: MLQQKXMYXPIYTH-JSVKHPCNSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCSC(=S)N3CCCCC3)ccc12
InChIKey: PIJXULBIDVGVGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.59, ALogP 5.15, HBA 5, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): CCc1ccc(OCCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: ZFVOERMZYIZKHZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 26020 nM (pChEMBL 4.579999923706055)
Descriptors: MW 456.03, ALogP 5.03, HBA 5, HBD 1, PSA 50.52, QED 0.44
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NCC(C)C)ccc43)nc2N1c1ccn(C)n1
InChIKey: HCRPMWPXCKHVTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 158.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.58, ALogP 3.43, HBA 8, HBD 1, PSA 101.18, QED 0.45
Compound (SMILES): O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCN1CCOCC1
InChIKey: NHDKIHVMWHGCTA-UUYOSTAYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 550.99, ALogP 5.13, HBA 7, HBD 0, PSA 67.67, QED 0.4
Compound (SMILES): O=S(=O)(NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)c1ccccc1
InChIKey: XCONSWKVJHPRPW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 453.59, ALogP 3.63, HBA 7, HBD 2, PSA 87.22, QED 0.48
Compound (SMILES): CCc1nc2c(o1)CC(c1ccc(C)cc1C)CC2=O
InChIKey: CPKZCQHJDFSOJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Negative allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 harboring GIRK channel assessed as decrease in glutamate-induced thallium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 3.77, HBA 3, HBD 0, PSA 43.1, QED 0.83
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cc(Cl)c(O)c2ncccc12
InChIKey: XEECNXCYOVPHCA-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.76, ALogP 3.57, HBA 4, HBD 1, PSA 67.26, QED 0.73
Compound (SMILES): COc1ccccc1[C@@H](N)Cn1c(=O)c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: PILVPEAXHKHBEI-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 620.66, ALogP 3.58, HBA 10, HBD 1, PSA 128.87, QED 0.21
Compound (SMILES): COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)NN2c2ccccc2)cc(OC)c1OC
InChIKey: PMIROERINGDJOK-NHDPSOOVSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human DNA topoisomerase 2beta after 2 hrs by ELISA
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 645.3, ALogP 5.5, HBA 8, HBD 1, PSA 98.69, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: IUXSJCVNRIERFU-QHCPKHFHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 249.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: YKHASWSLDVHIPY-JTPPURIGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 979.15, ALogP -1.78, HBA 11, HBD 11, PSA 323.37, QED 0.05
Compound (SMILES): N#Cc1ccc(Oc2ncnc(OC3C4COCC3CN(c3ncc(F)cn3)C4)c2C2CC2)c(Cl)c1
InChIKey: MOYURMZDUWAEEL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 508.94, ALogP 4.13, HBA 9, HBD 0, PSA 106.28, QED 0.49
Compound (SMILES): COc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)ccc1O
InChIKey: IKQLORBLJYVOQH-UHFFFAOYSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.77, ALogP 3.76, HBA 5, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)N(c1ccc(Cl)cc1)CCn1nnc(C)c1-2
InChIKey: AYMBFUSITNSKHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 368.82, ALogP 3.85, HBA 6, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2ccc(Br)cc2)cc1OC
InChIKey: VIZYMXJMGZFMOA-HAVVHWLPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 549.47, ALogP 5.71, HBA 4, HBD 1, PSA 67.87, QED 0.32
Compound (SMILES): CC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ccc2C1=O
InChIKey: NRRQQQHLUUOBET-MHZLTWQESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.96, ALogP 6.65, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): Cc1cc(Br)cc2c1NC(c1c[nH]nc1-c1ccccc1)NC2=O
InChIKey: WTWMZUYQAZLDGC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in ADPR-induced channel currents treated extracellularly after 60 secs by whole cell patch clamp electrophysiology method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 383.25, ALogP 4, HBA 3, HBD 3, PSA 69.81, QED 0.63
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4ccc5ccccc5c4)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: PDCZPUITRZSEJQ-JUSYPOQYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 3709.47
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1
InChIKey: CKFCXTPUBPBSNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 574.48, ALogP 6.38, HBA 4, HBD 3, PSA 103.95, QED 0.19
Compound (SMILES): NS(=O)(=O)N1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: CRLHHGFSDDNERW-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.48, ALogP 1.01, HBA 7, HBD 2, PSA 104.45, QED 0.7
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1cccc(C(F)(F)F)c1
InChIKey: ZJXASTQMOGGXDP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 412.17, ALogP 3.9, HBA 4, HBD 2, PSA 83.56, QED 0.68
Compound (SMILES): Cc1oc2c(c1C(=O)OCCCCCO)C(=O)c1ncccc1C2=O
InChIKey: DHAIYLXQUCDERU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.34, ALogP 2.08, HBA 7, HBD 1, PSA 106.7, QED 0.54
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: IMCLZLUHJZCWCW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) using [14C]androstenedione as substrate in presence of NADPH generating system
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 392.34, ALogP 3.31, HBA 6, HBD 2, PSA 89.27, QED 0.7
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NS(=O)(=O)c3ccc(C#N)cc3)CC2)nc2ccsc12
InChIKey: PVAUNZXZIVEBEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 558.69, ALogP 5.55, HBA 9, HBD 2, PSA 140.79, QED 0.3
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@@H](C)N3CC[C@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-TURHTGMXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5nccs5)[nH]c4c3)nc12
InChIKey: ANKFMXLEHZORKJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 347.41, ALogP 3.41, HBA 7, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: PSTPNOLQHPHVOU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.43, ALogP 2.96, HBA 6, HBD 0, PSA 57.23, QED 0.7
Compound (SMILES): CCc1nn(CC(=O)N(C)c2ccccc2)c(=O)c2cc3sccc3n12
InChIKey: KETKKUJFRGJFJG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 366.45, ALogP 2.94, HBA 6, HBD 0, PSA 59.61, QED 0.56
Compound (SMILES): CN(CCCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: FKTFOSFQTJFKJX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 327.38, ALogP 2.85, HBA 4, HBD 1, PSA 75.48, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc3cc(C4Nc5ccccc5C(=O)N4C)cc(C)c3oc2=O)cc1
InChIKey: CAUFJROIYYUVQC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 410.47, ALogP 5.27, HBA 4, HBD 1, PSA 62.55, QED 0.46
Compound (SMILES): CCCCOC(=O)c1cc(I)c(O)c(I)c1
InChIKey: AKPGOBAFPMFHET-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 446.02, ALogP 3.56, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CC(C)[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cn1)c1ccccc1
InChIKey: GYRBFGSXTHYTOT-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.46, ALogP 4.43, HBA 4, HBD 3, PSA 97.11, QED 0.53
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1
InChIKey: ODMAGXZOJNLPBL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 722.76, ALogP 8.43, HBA 6, HBD 2, PSA 97.71, QED 0.11
Compound (SMILES): COc1ccc(Nc2nc(-c3cccnc3)nc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: NHRFTZLPNSUWGW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 373.37, ALogP 4.35, HBA 7, HBD 1, PSA 103.07, QED 0.41
Compound (SMILES): CCCC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: OYABEGZTHKNDRG-ZHAKMVSLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 447.66, ALogP 6.57, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c(F)cccc12
InChIKey: DMHYWBCNPUZCKE-VIFPVBQESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.33, ALogP 2.31, HBA 5, HBD 3, PSA 84.06, QED 0.75