lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(=O)NO)cc2)cc1
InChIKey: WNDZFLFSVTWZRB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.32, ALogP 3.99, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4ccccc4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: ZREXHINWBCRPMF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 533.63, ALogP 6.5, HBA 5, HBD 2, PSA 93.45, QED 0.23
Compound (SMILES): CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
InChIKey: CSBKUBOVPUXFLO-MAVVKCOWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time-resolved fluorescence energy transfer (TR-FRET) with BCL2
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 896.51, ALogP 9.44, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): COc1cc(C)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LRWWCKQCHSVATE-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.47, ALogP 1.21, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): CCN(CCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1
InChIKey: FLGLIFMOEYNYDQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 386.52, ALogP 3.99, HBA 6, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC[C@@H](N(C)c3ncnc4[nH]ccc34)C2)cc1
InChIKey: JXOZBLUANBBJIH-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.47, ALogP 1.87, HBA 6, HBD 1, PSA 91.42, QED 0.72
Compound (SMILES): Cc1cc2cc(OC3C[C@H]4CC[C@@H](C3)N4)ccc2oc1=O
InChIKey: CQJYLBTXDZXLEK-NNQSOWQGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 285.34, ALogP 2.76, HBA 4, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): N#Cc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: CXUUSKVHBXNVAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.43, ALogP 5.99, HBA 7, HBD 0, PSA 73.87, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](C)C(=S)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: WHYNNQMYHZONCV-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC complex (unknown origin) by ITC assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.6, ALogP 2.02, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): Oc1cccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)c1
InChIKey: ABWYRZSLGPWYSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 517.42, ALogP 5.82, HBA 7, HBD 1, PSA 70.31, QED 0.32
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UWKNPULCJWBBDD-JRUKXMRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.65, ALogP 6.84, HBA 2, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): C1=C/COc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC/1
InChIKey: WLSNEPFUAQBBFD-ONEGZZNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.52, ALogP 4.42, HBA 8, HBD 1, PSA 81.88, QED 0.59
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1C
InChIKey: VBTJGVAETCYETH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 437.58, ALogP 4.48, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): CCc1nc(CNC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)no1
InChIKey: XBRPSBXARPNOBH-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.51, ALogP 2.84, HBA 7, HBD 5, PSA 166.93, QED 0.25
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccc(F)c2)c1
InChIKey: RVWFSGMSJSTAIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCC2CCCO2)nc(Nc2ccc(C#N)cc2)c1
InChIKey: MVCRMBYFXPEPND-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 465.56, ALogP 6.23, HBA 7, HBD 2, PSA 102.99, QED 0.38
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)O
InChIKey: SSLHBZFYMFYOLS-HIFRSBDPSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.96, ALogP 5.34, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): CN(C)c1ccc(C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)cc1
InChIKey: OZMAYEIMCAAOBG-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.56, ALogP 3.93, HBA 4, HBD 2, PSA 85.23, QED 0.54
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C(F)(F)F)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: DNVUWMRRGUVVRF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 536.89, ALogP 7.22, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3sc(C(C)C)nc3c2Cl)nc1
InChIKey: SWNWQSKUVNWGJQ-GFUIURDCSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 415.95, ALogP 5.8, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): CN(C)CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
InChIKey: ALHWXWTUDYISRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 384.41, ALogP 2.79, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2
InChIKey: PIPOCLOMPZRSLC-CYBMUJFWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-flunitrazepam from recombinant rat GABAA receptor alpha2beta3gamma2S expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.4, ALogP 3.26, HBA 4, HBD 1, PSA 59.28, QED 0.7
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC1(C)C
InChIKey: HIADQYZBVAVPGC-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)c(F)c2)c1
InChIKey: HMFDIJHBCQAEDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.25, ALogP 2.91, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cc2cccc(Br)c2s1
InChIKey: LRYYPTVUWGMZQB-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Positive allosteric modulation of human alpha4beta4 nAChR expressed in HEK cells preincubated for 15 mins followed by dihydro-beta-erythroidine hydrobromide addition by fluorometric analysis
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.26, ALogP 3.15, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)n2)c1
InChIKey: FOHMSRQIKUEZRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.55, ALogP 3.47, HBA 8, HBD 4, PSA 146.81, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VARYCWQBMXQGKD-SXVKIKQOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 669.05, ALogP 10.5, HBA 3, HBD 2, PSA 52.57, QED 0.2
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C
InChIKey: AKEGKJWULBRQSD-HWDGFJGFSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of GlyT2 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 362.52, ALogP 4.65, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KGWCBORIZBPTEG-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): CC(=O)c1ccc(-c2occc2-c2ccc([N+](=O)[O-])c3cccnc23)cc1
InChIKey: GMCXZUVSZQTZLR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 358.35, ALogP 5.27, HBA 5, HBD 0, PSA 86.24, QED 0.28
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(F)c(Cl)c3)c2)nc1
InChIKey: NBTLIQRFOOKTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.96, ALogP 5.19, HBA 4, HBD 3, PSA 66.05, QED 0.47
Compound (SMILES): CCn1ccc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: SGUBKDOEQQYZCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.92, ALogP 5.18, HBA 4, HBD 2, PSA 86.92, QED 0.55
Compound (SMILES): COCCOc1cccc(CC2CCN(CCc3cc4c(cc3Cl)OCCO4)CC2)c1Br
InChIKey: RLZLBPIJOPKVLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 524.88, ALogP 5.4, HBA 5, HBD 0, PSA 40.16, QED 0.41
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIKey: KWZRRTLGODZKDT-QFIPXVFZSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mins followed by substrate addition measured at 30 secs interval over 900 secs by fluorescence anisotropy assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.58, ALogP 1.84, HBA 7, HBD 2, PSA 137.78, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(C3CC3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OWLLIDBVVLAUQG-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 412.48, ALogP 1.47, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN2CCOCC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: USMIWWVKVKJROV-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.59, ALogP 4.78, HBA 9, HBD 2, PSA 119.12, QED 0.4
Compound (SMILES): O=Cc1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: ONFJPDOWLGHONB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.38, ALogP 5.09, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Cc1cccc(-c2nnc3sc(/C=C/c4ccco4)nn23)c1
InChIKey: YVNSCTSAAVKFAQ-BQYQJAHWSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.37, ALogP 3.92, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): COC(=O)C1(NC(=O)c2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)CCCCC1
InChIKey: MCQIIRWTXAPGJA-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 548.58, ALogP 3.57, HBA 6, HBD 5, PSA 154.31, QED 0.3
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: PUHPJWFPXFXVTR-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 530.61, ALogP 1.82, HBA 10, HBD 1, PSA 137.77, QED 0.48
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)cc2F)c1
InChIKey: WTMJZFIQFSYVHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.25, ALogP 2.91, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CCCCOc1c(OC)cc(C(=O)NCC2(N(C)C)CCOCC2)cc1OC
InChIKey: JQUVQWMHZSYCRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5-HT2A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.51, ALogP 2.72, HBA 6, HBD 1, PSA 69.26, QED 0.62
Compound (SMILES): CNC(=O)c1ncc2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12
InChIKey: SMYWDSZXWMKRLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) (unknown origin) expressed in Escherichia coli Rosetta2 DE3 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.37, ALogP 2.75, HBA 6, HBD 2, PSA 105.93, QED 0.59
Compound (SMILES): CC(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1ccc2c(c1)c(=O)n(CC1CC1)c(=O)n2CC1CC1
InChIKey: WWXWDDWPYCEADJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 548.04, ALogP 4.5, HBA 7, HBD 2, PSA 125.99, QED 0.39
Compound (SMILES): COc1ccc(C/C(=N\O)c2nc3ccc(Cl)cc3o2)cc1
InChIKey: VZWNCNFGOWGOEK-XMHGGMMESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP1 cells assessed as reduction in MSU-induced IL-1beta production preincubated for 1 hr followed by MSU stimulation measured after 6 hrs
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 316.74, ALogP 3.91, HBA 5, HBD 1, PSA 67.85, QED 0.45
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(Br)c3)cnn12
InChIKey: HZBKFFYKUIDIKI-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.17, ALogP 2.24, HBA 5, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCO2
InChIKey: XBKFAMWQQPQNSA-XLJNKUFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.62, ALogP 5.73, HBA 6, HBD 1, PSA 74.95, QED 0.33
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2nc3ccccc3s2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: RPFPLGIAONJHOM-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 466.57, ALogP 4.48, HBA 5, HBD 2, PSA 94.88, QED 0.42
Compound (SMILES): O=C(NCC1CCN(c2nc3ccccc3o2)CC1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: AKIWPCVQIKPYHH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 447.45, ALogP 3.64, HBA 8, HBD 2, PSA 134.63, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)N1CCCC1
InChIKey: YTMSVJMFLMMVOP-LHHJGKSTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 455.53, ALogP 5.91, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1
InChIKey: ULFKHVBAISSIOJ-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 467.59, ALogP 3.09, HBA 5, HBD 2, PSA 116.13, QED 0.65
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccc2[nH]ccc2c1
InChIKey: KAQAGGXQZOHZLL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 561.47, ALogP 7.13, HBA 4, HBD 3, PSA 100.01, QED 0.19
Compound (SMILES): C#CCN(Cc1ccco1)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: ANKZJMPLDCCDAO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 540.56, ALogP 3.77, HBA 5, HBD 4, PSA 132.36, QED 0.25
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(NC(C)=O)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: RGNZNWVPZKJPFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kbeta catalytic domain (155 to 1383 residues) expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-Glo luminescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 505.53, ALogP 4.11, HBA 8, HBD 2, PSA 123.17, QED 0.4
Compound (SMILES): O=C(O)c1nc(Cc2ccc(Cl)cc2)nc(O)c1O
InChIKey: CXPARKWGPNKFSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 280.67, ALogP 1.83, HBA 5, HBD 3, PSA 103.54, QED 0.79
Compound (SMILES): CC(=O)C1(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: JNBFSDQPUBSKFV-FUPPJEDESA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 540.69, ALogP 2.6, HBA 7, HBD 3, PSA 128.7, QED 0.44
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1cccs1
InChIKey: RPWTVWCIDNVGEU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at recombinant human GAL4-fused ERalpha expressed in HEk293 cells by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.46, ALogP 5.65, HBA 2, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: GRQGPXDFKLFKPO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.5, ALogP 3.4, HBA 6, HBD 0, PSA 73.96, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(C(=O)/C=C/c3ccc(C4=C(c5ccc(O)cc5)CCOc5cc(F)ccc54)cc3)CC2)cc1
InChIKey: NCLXHFSOZSGMET-UBKPWBPPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 560.67, ALogP 6.94, HBA 4, HBD 1, PSA 53.01, QED 0.27
Compound (SMILES): Cc1cn([C@@H]2C[C@H](C3(c4ccc(NC(=O)CCCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: WNFFFEKXYPWSOF-HFASVGIHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of recombinant mouse HDAC6 expressed in HEK293T cells co-expressing mouse HDA2 using Ac-KGLGK(Ac)-MCA as substrate after 30 mins in presence of DTT by fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 707
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(N[C@H](C)C3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: WDKMUAGGFWOXQT-DKVUXROGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: GAL4-RORgamma Transactivation: The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controlled by a pentamer of the GAL4 recognition domain of yeast and of a β-globin promoter. The HG5LN line was stably transfected by the DNA-binding domain (DBD) of GAL4 fused to the ROR gamma ligand-binding domain (LBD). Molecules that inhibit the ROR gamma constitutive activity reduce the luciferase expression, thus leading to a reduction in the emitted luminescence.The cells are seeded in 384-well plates (5000 cells in 45 μL/well of culture medium containing 10% fetal calf serum) and incubated for 4 hours at 37° C., 5% CO2. 5 μL of the test molecules (compounds described in the tables described above) are then added to each well and the plates are incubated for 18 hours at a temperature of 37° C. under 5% of CO2. 20 μL of luciferase substrate (Promega) are added to each well and the luminescence emitted is read by a microplate reader.The luminescence units (RLU) are normalized by positive controls (POS containing a saturated concentration of benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]) and negative controls (NEG containing DMSO): % inhibition=((RLU−NEG)*100)/(POS−NEG). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 521.75, ALogP 5.36, HBA 6, HBD 2, PSA 99.56, QED 0.44
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1ccc2ncccc2c1
InChIKey: NXZABBDOBVXZPT-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of recombinant human 5-HT3A receptor expressed in HEK293 cell membranes using 5-HT as substrate in presence of [3H]GR65630
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 281.36, ALogP 2.06, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): Cc1cc(-c2ccc3c(c2)OCO3)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: BROIJWGKVDSFGU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.36, ALogP 2.75, HBA 6, HBD 2, PSA 85.61, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1)B(O)O
InChIKey: HVWLSBSIMKMDFL-ULLSMJHZSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human K562 cells using Z-LRRaminoluciferin as substrate after 2 hrs by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 615.49
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc(C(=O)NCCN2CCCCC2)cc(-c2ccccc2CN2CCCCC2)c1
InChIKey: AWJXKGGVDBBBDF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 42 residues) production measured after 24 hrs by ELISA
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 559.8, ALogP 4.77, HBA 5, HBD 2, PSA 67.92, QED 0.42
Compound (SMILES): C[C@]1(O)CC[C@@](CN)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AGRAHYYFJIILCF-OKILXGFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)-mediated uptake
Measurement: IC50 = 2601 nM (pChEMBL 5.579999923706055)
Descriptors: MW 288.22, ALogP 3.51, HBA 2, HBD 2, PSA 46.25, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(CC)CC)cc3OC)n2)c1
InChIKey: TXXKGJZYRJUPQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.55, ALogP 4.84, HBA 7, HBD 4, PSA 120.51, QED 0.31
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3cccc(C(=O)O)c3)c2c(=O)n1CC1CCCO1
InChIKey: YZGHWKNHLHTVCA-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 441.49, ALogP 4.19, HBA 6, HBD 2, PSA 107.44, QED 0.48
Compound (SMILES): Fc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: YCLFWWKRZXZOEX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 365.24, ALogP 5.29, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5ccncc5Cl)CC4)ncnc32)cc1
InChIKey: ZXTZXDFBTCHLEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.88, ALogP 6.16, HBA 7, HBD 0, PSA 62.97, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NXGWHVWTEAHKPX-BIPAWCBVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9/alpha10 G154N mutant nACHR (1:3) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1807.01
Compound (SMILES): Cc1ccccc1-n1c(Cn2cc(-c3ccccc3)nn2)nc2cccc(C)c2c1=O
InChIKey: UAPBPUXGFWPFLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin) by cell free biochemical assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.48, ALogP 4.31, HBA 6, HBD 0, PSA 65.6, QED 0.45
Compound (SMILES): CC1CCCN(C(=O)CSC[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: GOCKZFNRKPOAGC-PUGIBVIZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of rat brain NET assessed as reduction of [3H]-NE re-uptake preincubated for 30 mins followed by [3H]-NE addition measured after 5 mins by scintillation counting
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.01, ALogP 4.37, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N(CCO)Cc3ccco3)c2)NC(=O)N1
InChIKey: XDRQDASDMMOFJE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Assays for Inhibition of GRKs: GRK1, 2 and 5 kinetic assays were conducted in a buffer containing 20 mM HEPES pH 7.0, 5 μM ATP, 2 mM MgCl2, and 0.025% DDM with 50 nM GRK and either 500 nM bROS or 500 nM soluble substrate tubulin in 5 min reactions. The low salt concentration and DDM were used to maximize GRK activity and disrupt small molecule aggregates from forming, respectively. Reactions were quenched with SDS loading buffer, separated via SDS-PAGE, dried and exposed with a phosphorimaging screen prior to quantification via Typhoon imager, as previously reported (see Thal et al., ACS Chemical Biology 7(11):1830-1839 (2012)). Data was analyzed and inhibition curves were fit via GraphPad Prism.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 546.56, ALogP 3.13, HBA 6, HBD 5, PSA 152.59, QED 0.22
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(Cc3ccccc3)cc2-c2ccc(F)cc2)cc1
InChIKey: KDVIHOVAOWATMS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.44, ALogP 4.45, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc4ccccc34)cnn12
InChIKey: FSPKFJKXUUXBHJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha5/beta3/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.34, ALogP 2.63, HBA 5, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCC4CCC(C3)N4C)c2)NC(=O)N1
InChIKey: VFPFHOUBXUSYRA-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.62, ALogP 3.21, HBA 5, HBD 4, PSA 122.46, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)C2(C(=O)Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4OC)n3)CC2)c1
InChIKey: UIPVYLKODIDAAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 570.65, ALogP 3.46, HBA 9, HBD 4, PSA 140.82, QED 0.21
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(CCc5ccncc5)CC4)ncnc32)cc1
InChIKey: PGKZDVBILHZWSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 530.46, ALogP 5.55, HBA 7, HBD 0, PSA 62.97, QED 0.29
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)O
InChIKey: KSSMIJUMUAANAX-HIFRSBDPSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.51, ALogP 5.71, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2
InChIKey: YJEFCZJZEASKIO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at EP4 receptor in human whole blood assessed as inhibition of LPS-induced TNFalpha production
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 423.44, ALogP 4.56, HBA 4, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cn3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: QEIIWOFOFSQYRJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 536.34, ALogP 6.99, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2F)nc1
InChIKey: PPXLALYWMYNZHX-GFUIURDCSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.49, ALogP 5.28, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccccc3)cc3nc(N)n(CC4CCCO4)c(=O)c23)cc1
InChIKey: YJVGGOHDMVXVFX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.5, ALogP 3.59, HBA 6, HBD 2, PSA 113.23, QED 0.49
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN(C)C)nc(Nc2ccc(C#N)cc2)c1
InChIKey: XVUFTHMWJYFQQG-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 452.56, ALogP 5.62, HBA 7, HBD 2, PSA 97, QED 0.41
Compound (SMILES): CCCCS(=O)(=O)Nc1cccc(-c2cn(C)c(=O)c3ccccc23)c1
InChIKey: HMKYYADNFMZACZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 370.47, ALogP 3.75, HBA 4, HBD 1, PSA 68.17, QED 0.72
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIKey: WMNKVDSSYPIFBR-FEHRVWHQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pBR322 as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.51, ALogP 3.48, HBA 7, HBD 1, PSA 71.07, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)N(C)Cc3cc(C)[nH]n3)c2)NC(=O)N1
InChIKey: VMUHCBLMQWIREU-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.54, ALogP 3.27, HBA 5, HBD 5, PSA 147.9, QED 0.27
Compound (SMILES): COc1ccccc1C(=O)O/N=C(\C)c1nc2ccccc2o1
InChIKey: GELNZECOIXMKEF-YBFXNURJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human THP1 cells assessed as reduction in MSU-induced IL-1beta production preincubated for 1 hr followed by MSU stimulation measured after 6 hrs
Measurement: IC50 = 39470 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.31, ALogP 3.42, HBA 6, HBD 0, PSA 73.92, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: WGOGYACSNFLTHT-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 670.04, ALogP 8.87, HBA 4, HBD 2, PSA 55.81, QED 0.21
Compound (SMILES): COc1cccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: QRFIASHLIJORNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 377.27, ALogP 5.16, HBA 4, HBD 0, PSA 36.28, QED 0.57
Compound (SMILES): COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cccc2ccoc12
InChIKey: UNKFPYQFUXRCJQ-XLJNKUFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.59, ALogP 6.58, HBA 5, HBD 1, PSA 69.63, QED 0.26