lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1CCCN(CCCC#Cc2cccc(/N=N/c3ccccc3)c2)C1
InChIKey: BVNYRUFTEDYTMK-OCOZRVBESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 375.47, ALogP 5.03, HBA 4, HBD 1, PSA 65.26, QED 0.44
Compound (SMILES): O=C1SCc2cccc([N+](=O)[O-])c21
InChIKey: PSVKMULRTKPQFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 195.2, ALogP 1.98, HBA 4, HBD 0, PSA 60.21, QED 0.51
Compound (SMILES): Clc1ccccc1-c1nc2c(NCC3CCCCC3)ncnc2o1
InChIKey: JNXGEBLZYYZZDI-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 342.83, ALogP 4.93, HBA 5, HBD 1, PSA 63.84, QED 0.73
Compound (SMILES): COC(=O)c1cccc(OCc2nc3ccc(Oc4ccccc4)nc3n2C)c1.Cl.Cl
InChIKey: JOIPXWJSXDFQQI-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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 389.41, ALogP 4.13, HBA 7, HBD 0, PSA 75.47, QED 0.46
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: ZPHSZNIBBSUESC-NFVLHAOASA-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 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.46, ALogP 4.59, HBA 5, HBD 1, PSA 65.79, QED 0.67
Compound (SMILES): C[C@@H]1C[C@@]2(N=CCS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@H](O)C[C@]54O)C[C@H]3O[C@@H]2O1
InChIKey: WHPLQBQPUGBPJI-ZHAKUJFNSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 603.73, ALogP 2.12, HBA 11, HBD 3, PSA 144.11, QED 0.24
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(Br)cc5Br)c4)s3)ccc2C1=O
InChIKey: PHTQTNNGEQEZRD-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 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 619.36, ALogP 6.39, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
InChIKey: BPZAJOSLAXGKFI-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3ccc4c(c3)CCC(C)(CC(=O)O)C4=O)cc2)c1
InChIKey: NYJBKDQQEBZXNF-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.51, ALogP 5.62, HBA 4, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CN(CCNC(=O)c1cccc(Cl)c1Cl)Cc1ccccc1
InChIKey: SWNXWKRVLJIJAQ-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 337.25, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CNC(=O)CCCCC2CCSS2)c1
InChIKey: JUAVIZNHBLORJY-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 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.58, ALogP 4.47, HBA 5, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3ccc(O)c([N+](=O)[O-])c3)c2c1
InChIKey: FSNCBCISRCCRAI-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.35, ALogP 5.58, HBA 8, HBD 2, PSA 144.32, QED 0.22
Compound (SMILES): C=CCc1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1C(=O)Nc1ccc(OC)cc1
InChIKey: AWMVULZPJMIDLP-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 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.57, ALogP 5.12, HBA 7, HBD 2, PSA 98.14, QED 0.51
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCCCCCCCCCCCCCC(=O)N1Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZLMDAQVTXMKJIE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 825.32, ALogP 12.63, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): O=c1oc2ccccc2n1Cc1nc2ccccc2n1CCCCO
InChIKey: NLADWWWLMPUNMB-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.38, ALogP 2.77, HBA 6, HBD 1, PSA 73.19, QED 0.55
Compound (SMILES): NS(=O)(=O)NC1(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: OFGDXEJQGRTMOP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa assessed as reduction in kynurenine production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.3, ALogP 1.35, HBA 8, HBD 5, PSA 167.76, QED 0.16
Compound (SMILES): O=C1Nc2ccccc2C1(c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(Cl)cc1)c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: BGZXEGUKGSHXDE-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 798.77, ALogP 7.28, HBA 5, HBD 5, PSA 153.02, QED 0.09
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1C1CCCC1
InChIKey: PRMNYSLMFFRETJ-QGZVFWFLSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 444.56, ALogP 2.63, HBA 7, HBD 2, PSA 107.53, QED 0.71
Compound (SMILES): Cl.N[C@@H]1[C@H]2Cc3cc(-c4ccccc4)ccc3[C@@H]12
InChIKey: WYJKOARGQYTLCZ-FUQNERGOSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 221.3, ALogP 2.95, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(-c4ccccc4)o3)nc2cc1OCCCN1CCCC1
InChIKey: RYMHIXZCYXVNES-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 540.71, ALogP 6.54, HBA 7, HBD 1, PSA 63, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc3ccccc3c2)cc1
InChIKey: IRKJYNCRNKTWOB-SOYKGTTHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 479.58, ALogP 3.78, HBA 6, HBD 2, PSA 118.69, QED 0.31
Compound (SMILES): Cc1nc2c(N3CCNCC3)ccnc2n1Cc1ccccc1Cl
InChIKey: OAJFIXNCMDTLIP-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 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 341.85, ALogP 2.85, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4ccno4)cc3)c2)n1
InChIKey: LNPZWSMIUHIJDV-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.48, ALogP 3.07, HBA 8, HBD 2, PSA 140.22, QED 0.43
Compound (SMILES): CC(C)CCN(CCCCCCC(=O)NO)c1ncc(C(=O)NCc2cccnc2)s1
InChIKey: YFXPKBUKGOKOOH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.61, ALogP 3.78, HBA 7, HBD 3, PSA 107.45, QED 0.23
Compound (SMILES): Cc1nc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ccc1-c1ccnc(C(F)(F)F)c1
InChIKey: KADCESULLLZFQS-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.5, ALogP 5.42, HBA 7, HBD 1, PSA 93.13, QED 0.5
Compound (SMILES): c1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: YPRSUSQSHFJWRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 267.34, ALogP 1.77, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: VOZGIZPDTNMMPY-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 = 17580 nM (pChEMBL 4.75)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O.Cl
InChIKey: WJPMIUWNSBWOKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 533.07, ALogP 3.88, HBA 5, HBD 2, PSA 76.12, QED 0.43
Compound (SMILES): COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2Cc3ccccc3O2)[C@H]1c1ccccc1
InChIKey: APFXNTAZNHEQJB-XDIGFQIYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs in presence of co-corrector 3-[(2R,4R)-4-({[l-(2,2-difluoro-l,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 584.76, ALogP 6.15, HBA 5, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: NVMGFILMSZYTHH-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.48, ALogP 6.12, HBA 5, HBD 2, PSA 73.63, QED 0.43
Compound (SMILES): COc1ccc(N/N=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1
InChIKey: KLRNIXSZCVCDEI-ALQBTCKLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 557.61, ALogP 6.07, HBA 8, HBD 3, PSA 132.44, QED 0.15
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cccc(Br)c5)[nH]c4c3)nc12
InChIKey: YJWRJZCSMZQKDF-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.29, ALogP 4.71, HBA 5, HBD 1, PSA 71.76, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: UFDJCMXGDNJFAY-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.85, ALogP 5.46, HBA 5, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2Cl)cs1)C1CC1
InChIKey: NULLUWBNCBXYLI-MRXNPFEDSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.95, ALogP 5.29, HBA 4, HBD 1, PSA 70.5, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc2c(c1)B(O)OC2
InChIKey: JEIXZQRGIFIADK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 272.07
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C(F)(F)F)nc2cc1OCCCN1CCCC1
InChIKey: UXDIXDDGEATWIR-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 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.55, ALogP 4.63, HBA 6, HBD 1, PSA 49.86, QED 0.57
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2cccnc2)c1
InChIKey: RYNBAMYIILBRGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4EBP1 peptide as substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 5.34, HBA 6, HBD 2, PSA 92.27, QED 0.4
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCn3cc(Cc4ccccc4)nn3)C[C@@H]2C1
InChIKey: KGKLWZOGMACFGB-CPJZKXKRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 558.08, ALogP 6.47, HBA 5, HBD 2, PSA 105.31, QED 0.29
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O[C@H]3C[C@@H]4C(C(=O)OC)=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@H](C)O3)C[C@H]12
InChIKey: WVQKIGFJHDOGDK-POFUSFJZSA-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 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 778.75, ALogP -3.53, HBA 20, HBD 8, PSA 288.28, QED 0.1
Compound (SMILES): O=C(O)C1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
InChIKey: DJWXMYBFIDTRIQ-YVNNLAQVSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 563.99, ALogP 6.44, HBA 6, HBD 1, PSA 92.5, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: KZYVUYRZKKNESR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 313.38, ALogP 3.65, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: ZUBCUKUTQSYDML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 926.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 488.47
Compound (SMILES): N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: UHNFOKVJWUABIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 352.4, ALogP 4.51, HBA 5, HBD 2, PSA 90.28, QED 0.56
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccncc4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: BDOPOUIWMXIWHV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 630.73, ALogP 4.84, HBA 10, HBD 2, PSA 127.38, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)c1
InChIKey: JGLBGBDMKMGQFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.47, ALogP 4.31, HBA 6, HBD 2, PSA 102.9, QED 0.32
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: QXUMXOZTPSIGSM-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 354.8, ALogP 3.76, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)c1
InChIKey: MNKKGEXYUHWXJH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: WEEBHADDNRNTDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 2961 nM (pChEMBL 5.53000020980835)
Descriptors: MW 395.77, ALogP 5.04, HBA 6, HBD 2, PSA 71.96, QED 0.63
Compound (SMILES): CC[C@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ccc2C1=O
InChIKey: NRRQQQHLUUOBET-HHHXNRCGSA-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.96, ALogP 6.65, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): C/C(=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CCCCC1
InChIKey: QKYOLGDLCYJBSS-UNOMPAQXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 344.44, ALogP 5.09, HBA 6, HBD 1, PSA 80.42, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: QEFQSVVSUUSBTK-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 377.5, ALogP 1.76, HBA 7, HBD 1, PSA 78.43, QED 0.75
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: LIJWSZNFGYHJFQ-UHFFFAOYSA-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 membrane by microbeta scintillation counting method
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 379.5, ALogP 3.52, HBA 4, HBD 0, PSA 36.02, QED 0.82
Compound (SMILES): Cc1oc2c(c1C(=O)OCCOCCO)C(=O)c1ncccc1C2=O
InChIKey: AKPPHNNRSIFOHY-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 345.31, ALogP 0.92, HBA 8, HBD 1, PSA 115.93, QED 0.52
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1Cc1ccccc1
InChIKey: UHUYUGANTDDPEB-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 = 10190 nM (pChEMBL 4.989999771118164)
Descriptors: MW 362.31, ALogP 3.3, HBA 5, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): CCCCc1ccc2nc3ccccc3c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c2c1
InChIKey: HAJXRYCIFVVCMD-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 485.59, ALogP 7.12, HBA 4, HBD 3, PSA 96.69, QED 0.21
Compound (SMILES): COc1ccccc1-c1nc2ccc(-c3nc4c(C)ncc(C)n4n3)cc2[nH]1
InChIKey: CYZRRJJJSPMKOX-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 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 370.42, ALogP 3.96, HBA 6, HBD 1, PSA 80.99, QED 0.52
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1
InChIKey: NSPKUWYYMSXUEV-LSYYVWMOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.57, ALogP 5.65, HBA 3, HBD 2, PSA 75.63, QED 0.42
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](Cc4ccccc4)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)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](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: HPCVADVAALXBDR-HNYXFIMCSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3811.36
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CCCCC2)CC1
InChIKey: PICNYQSZNYVSEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.53, ALogP 4.84, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1ccccc1Cl)C(=O)N2
InChIKey: KCEBSCSGPHXONU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 354.79, ALogP 4.68, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): Cc1ccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: ZOMCMUMSBIBMQH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.26, ALogP 5.15, HBA 2, HBD 1, PSA 33.61, QED 0.53
Compound (SMILES): CN(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: SKTMHNRJFMSGMD-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 313.36, ALogP 2.46, HBA 4, HBD 1, PSA 75.48, QED 0.63
Compound (SMILES): CCCCOC(=O)c1ccc(O)c(I)c1
InChIKey: LDGUZTFKHIQDJC-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 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.13, ALogP 2.95, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNS(=O)(=O)c4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: LWEPLJSRQMPOCV-ISJPWUEMSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 531.8, ALogP 5.62, HBA 4, HBD 3, PSA 86.63, QED 0.43
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12
InChIKey: XWQLKCWLCYDPSI-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 304.39, ALogP 2.57, HBA 6, HBD 3, PSA 93.29, QED 0.69
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LDYWBDMAXIHBHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 620.14, ALogP 2.83, HBA 10, HBD 5, PSA 207.44, QED 0.08
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3C(=O)O)c1
InChIKey: GPJGXHXKGHJGIY-RUZDIDTESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 510.61, ALogP 4.92, HBA 6, HBD 1, PSA 99.13, QED 0.39
Compound (SMILES): CCC(C)C(C(=O)O)N(C(=O)C(N)CC(C)C)C(C(=O)O)C(C)CC
InChIKey: DXICGRKNEYCBLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in insect cells using arachidonic acid as substrate pretreated for 3 mins followed by substrate addition measured immediately
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 358.48, ALogP 2.19, HBA 4, HBD 3, PSA 120.93, QED 0.52
Compound (SMILES): COc1cc2ncc(-c3ccc(C(N)=O)cc3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: DGTWXAQJKHBBOT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.46, ALogP 2.68, HBA 6, HBD 1, PSA 103.76, QED 0.74
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OC(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZIWFZABFJKGIGC-UCJDCAIYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.73, ALogP 5.77, HBA 4, HBD 3, PSA 78.79, QED 0.45
Compound (SMILES): Oc1cccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)c1
InChIKey: FPUYNFZIGIXUCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 368.23, ALogP 4.55, HBA 3, HBD 2, PSA 53.84, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C2NN=C(c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIKey: SRMAASVIMQWVFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGE2alpha production incubated for 10 mins using arachidonic acid substrate by enzyme immuno assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.35, ALogP 1.98, HBA 7, HBD 1, PSA 110.9, QED 0.67
Compound (SMILES): O=C1c2c(cccc2OCC2CCCCC2)CC1Cc1ccc(Cl)cc1
InChIKey: UBUNPOXYKKQHAT-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 368.9, ALogP 5.9, HBA 2, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): OCC(O)CNc1cc(N2CCc3ccccc3C2)nc2ccccc12
InChIKey: GGOIZDJNKGSNQN-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 349.43, ALogP 2.56, HBA 5, HBD 3, PSA 68.62, QED 0.66
Compound (SMILES): Nc1oncc1C1CCCC1
InChIKey: AQZORCMCPVUKIU-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 152.2, ALogP 1.91, HBA 3, HBD 1, PSA 52.05, QED 0.67
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)ccn1
InChIKey: LCQOWCAZZNXQCC-UXMRNZNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 2561 nM (pChEMBL 5.590000152587891)
Descriptors: MW 429.52, ALogP 5.79, HBA 4, HBD 1, PSA 68.65, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(OCCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: KLBMDHFEVYNFQB-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 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.53, ALogP 3.76, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc4c(c3)CCC4)cc21
InChIKey: ZMUIWKSDUAMTTO-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.45, ALogP 4.53, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ATYSGHVNNIPMHL-AXRSMUBWSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1185.52
Compound (SMILES): O=C1NC(SCc2ccccc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: GGEPANYEGFGAAU-HMAPJEAMSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.95, ALogP 5.68, HBA 4, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): O=C1N(Cc2nc3cc(I)ccc3n2CCCCO)c2ccccc2C12CC2
InChIKey: KRIALDYQRFDWRH-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.34, ALogP 3.99, HBA 4, HBD 1, PSA 58.36, QED 0.42
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccccc2)c2cc3sc(C)cc3n12
InChIKey: WUVSUFPDZPIIJR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 382.51, ALogP 4.55, HBA 6, HBD 1, PSA 59.29, QED 0.51
Compound (SMILES): CCOC(=O)c1cn(C)c(=O)cc1Cl
InChIKey: WGSWOEOJYNQPRP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to human BAZ2A (M1792 to L1905 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 215.64, ALogP 1.22, HBA 4, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]ncc3c2)C1
InChIKey: VALMSGFREHPGME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.33, ALogP 2.02, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): COc1cc(Nc2ncc(NC(=O)Nc3c(Cl)cccc3Cl)c(Oc3ccc(C)cc3OC)n2)cc(OC)c1
InChIKey: WLKWETKCHGWWKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 570.43, ALogP 7.3, HBA 8, HBD 3, PSA 115.86, QED 0.19
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ccn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: XGRLAWUVJPITTM-SJORKVTESA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.46, ALogP 3.24, HBA 6, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): Cc1ccc(/C(Cc2ccccc2)=N/NC(N)=S)cc1
InChIKey: DVRXYECKQLYNBQ-OBGWFSINSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.4, ALogP 2.78, HBA 2, HBD 2, PSA 50.41, QED 0.52
Compound (SMILES): C#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: HCNYCPKRZDPBQG-WHFBIAKZSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 187.15, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIKey: YHSOVHWCSACWJK-SFHVURJKSA-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 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): Cc1ccc2[nH]cc(CN3CCC(NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC3)c2c1
InChIKey: HAGXHOXTZOWANA-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.57, ALogP 3.61, HBA 3, HBD 4, PSA 89.94, QED 0.38
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human SW620/Ad300 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 3.39 +/- 0.84 microM)
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(O)cc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: AYLIBFXIKSYUIG-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 570.64, ALogP 3.98, HBA 10, HBD 4, PSA 159.3, QED 0.22
Compound (SMILES): CNc1nc(Br)cnc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: HOWYNCQAMVQWHS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.68, ALogP 2.8, HBA 6, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(C#N)cc3)cs2)cc1
InChIKey: SJMLJHQZHJCSFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.63, ALogP 5.24, HBA 7, HBD 1, PSA 109.15, QED 0.33