lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H](CCN1CCc2onc(-c3ccc(F)c(F)c3)c2C1)c1ccccc1
InChIKey: UOQWCQXOZFZJSX-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.4, ALogP 4.1, HBA 4, HBD 1, PSA 49.5, QED 0.73
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCc2cn(CC(=O)N3CCOCC3)nn2)c(C)c1
InChIKey: WFMIUFPKZDWAHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase assessed as decrease in digoxigenin and biotin-dUTP incorporation in to DNA using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 580.65, ALogP 3.79, HBA 10, HBD 2, PSA 147.29, QED 0.3
Compound (SMILES): CC(C)c1ncc(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)[nH]1
InChIKey: UPSLGEGOZDBFMS-XQJRBFNUSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.48, ALogP 3.49, HBA 4, HBD 4, PSA 107.11, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cccnc1
InChIKey: FGVWMVPACIUGMM-HWKANZROSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GSM substrate after 30 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 24360 nM (pChEMBL 4.610000133514404)
Descriptors: MW 241.25, ALogP 2.39, HBA 4, HBD 2, PSA 70.42, QED 0.49
Compound (SMILES): COc1cc(NC2(c3cccc(Cl)c3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc(OC)c1OC
InChIKey: DZTIBENBOYDOHT-HAHDFKILSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 535.04, ALogP 5.92, HBA 6, HBD 1, PSA 77.1, QED 0.3
Compound (SMILES): CCC(=O)Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: OXCMYWBQQNTGHO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 296.13, ALogP 1.98, HBA 4, HBD 2, PSA 83.56, QED 0.91
Compound (SMILES): COc1ccc(OC)c(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)c1
InChIKey: HSTCQIHRNPQXCO-UMUYUUQJSA-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 = 16680 nM (pChEMBL 4.78000020980835)
Descriptors: MW 431.52, ALogP 4.9, HBA 6, HBD 0, PSA 64.02, QED 0.52
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)c4)s3)ccc2C1=O
InChIKey: IRGLBGMGYRRFOR-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 545.56, ALogP 5.76, HBA 6, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): Nc1nc(NCCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)nc2nc(-c3ccco3)nn12
InChIKey: DNPFEVWAQWYCTR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrs
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 474.48, ALogP 1.64, HBA 11, HBD 3, PSA 170.4, QED 0.24
Compound (SMILES): Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: XLFKECRRMPOAQS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: PDSP Secondary Binding target: CHRM4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 899.29 nM (pChEMBL 6.050000190734863)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(OCCCN6CCOCC6)c(F)c5)CC4)cc3)cc2n1
InChIKey: NGMUSZNPHAOCTB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 584.65, ALogP 4.48, HBA 8, HBD 3, PSA 131.7, QED 0.18
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC(F)(F)F
InChIKey: FBNYIGITJUMIMH-BJMVGYQFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 631.63, ALogP 5.5, HBA 10, HBD 2, PSA 124.29, QED 0.11
Compound (SMILES): Cn1c(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cccc1=O
InChIKey: CEXGJBJPUFDWAH-FBSWEULCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(N[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: RYKSRXJRAKPITJ-MEMLXQNLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 372.48, ALogP 4.19, HBA 6, HBD 2, PSA 78.56, QED 0.7
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2OCCNC(=O)OC(C)(C)C)c(Cl)c1Cl
InChIKey: KGCBNCNFWNIPCW-LBPRGKRZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 543.4, ALogP 3.99, HBA 6, HBD 5, PSA 158.85, QED 0.3
Compound (SMILES): C/C(=C/CN)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: KDSKMOVNVSMORM-CWHOZVNYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.55, ALogP 3.38, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): Clc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: MYUNZVDJOMININ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 382.9, ALogP 5.01, HBA 5, HBD 2, PSA 69.73, QED 0.66
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC5CCCC5)ccc43)nc2N1c1ccn(C)n1
InChIKey: BTDUDLNWZXNLKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.59, ALogP 3.72, HBA 8, HBD 1, PSA 101.18, QED 0.45
Compound (SMILES): Oc1cccc(CNCc2ccncc2)c1
InChIKey: RSXSJMSASXLVOY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Antagonist activity at human GLUT4 expressed in HEK293 cells transfected with GLUT1 shRNA assessed as inhibition of [3H]2-deoxy-D-glucose uptake preincubated for 5 mins followed by [3H]2-deoxy-D-glucose addition and measured after 6 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.27, ALogP 2.08, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CN1CCCCC(C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: FCCLWZIWIOWYDS-XIAJTGEISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.58, ALogP 3.42, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: IUXSJCVNRIERFU-HSZRJFAPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: IPPHKCUJDOGCBI-JHHHDHOMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 945.14, ALogP -1.83, HBA 11, HBD 11, PSA 323.37, QED 0.06
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccccc1
InChIKey: WCLMFPHUQXVXGR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.26, ALogP 2.06, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C#CCN(Cc1ccccc1)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: VXEHORLRDPINAI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 405.53, ALogP 2.6, HBA 6, HBD 2, PSA 70.9, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2cccc(C(F)(F)F)c2)CCC1
InChIKey: OGKWTSFTGHKPIC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 73.59 nM (pChEMBL 7.130000114440918)
Descriptors: MW 506.48, ALogP 5.36, HBA 4, HBD 3, PSA 103.95, QED 0.32
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@H](c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-WMUWJOOSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CCCCN2CCc3cc(OC)c(OC)cc3C2)c(C)c1
InChIKey: DWWKGKUUDMKLDN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 397.52, ALogP 4.43, HBA 5, HBD 0, PSA 48, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3cc(C4Nc5ccccc5C(=O)N4C)cc(C)c3oc2=O)cc1
InChIKey: RWDKPYFVKVENAZ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.47, ALogP 4.97, HBA 5, HBD 1, PSA 71.78, QED 0.47
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1Cl
InChIKey: CEQAJYFDDUETNM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 373.74, ALogP 4.83, HBA 4, HBD 0, PSA 39.42, QED 0.6
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)s1
InChIKey: NRGDYMQEWRNYAO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Cc1ccc(C(CCNC(C)c2ccc(Cl)cc2)c2ccco2)cc1
InChIKey: PEGLORYKIOVUDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.89, ALogP 6.11, HBA 2, HBD 1, PSA 25.17, QED 0.55
Compound (SMILES): CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2C[C@@H]1[C@@H](C(=O)O)[C@@H]3C(=O)O
InChIKey: PXYRCOIAFZBLBN-HQJFNQTASA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Inhibition of GST-tagged X-rhodamine-labelled p53TAD2 binding to human recombinant RPA70 expressed in Escherichia coli BL21 by fluorescence anisotropy competition assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.53, ALogP 4.3, HBA 3, HBD 3, PSA 111.9, QED 0.59
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: JFVYUMCLAOMZHX-CYBMUJFWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.41, ALogP 3.8, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCC(=O)NO)CC1
InChIKey: IVBGBXGOIUKKTI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 708.73, ALogP 8.04, HBA 6, HBD 2, PSA 97.71, QED 0.12
Compound (SMILES): COc1ccc(N2CCc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3C2)cn1
InChIKey: OIOYVDSYQKIHGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 60 mins by KinaseGlo assay
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 472.55, ALogP 2.41, HBA 7, HBD 0, PSA 91.76, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1)C(F)F
InChIKey: WITZLNUQRNWZDI-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 415.61, ALogP 5.03, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): COc1ccc(Nc2nc(-c3ccncc3)nc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: JJRVFFACHAQQKO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction based colorimetry
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 373.37, ALogP 4.35, HBA 7, HBD 1, PSA 103.07, QED 0.41
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: CXCDEWIEWDHXKL-YTFMROOWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 483.57, ALogP 5.95, HBA 3, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)ccn2cnnc12
InChIKey: GBCHJJDWRBUHNI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.19, ALogP -0.75, HBA 6, HBD 3, PSA 116.82, QED 0.65
Compound (SMILES): CCc1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: SMZKYNIJVSJQHD-QQTULTPQSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.63, ALogP 5.94, HBA 5, HBD 0, PSA 51.13, QED 0.3
Compound (SMILES): Fc1ccc(-c2c(C(F)(F)F)nc3c(-c4ccc(F)cc4)cccc3c2-c2ccc(F)cc2)cc1
InChIKey: VPWOHPAMQAAGLG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.42, ALogP 8.67, HBA 1, HBD 0, PSA 12.89, QED 0.24
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)c1)OCCCCCNCc1c[nH]c2ccccc12
InChIKey: DSFLCZDOVKMNEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured from 0.5 to 1.5 mins by Dixon plot analysis
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.33, ALogP 5.38, HBA 4, HBD 3, PSA 79.04, QED 0.32
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)/N=C(\N)N[C@H]3C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)ccc2c1
InChIKey: HHPRCUYASYWQIV-BNBPWJHPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 544.56, ALogP -0.66, HBA 8, HBD 7, PSA 213.03, QED 0.16
Compound (SMILES): Oc1cccc(-c2cncn2Cc2cc3cc(F)ccc3[nH]2)c1
InChIKey: PZMSFDYEFUPXDS-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 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.33, ALogP 3.92, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCCC1)C(=O)O
InChIKey: FKSWJLRIKQYTFH-IUCAKERBSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 245.27, ALogP 0.45, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C)n2)ncc1-c1ccnc(C(F)(F)F)c1
InChIKey: STBYUFXCJRAGIR-KBPBESRZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 458.44, ALogP 4.78, HBA 7, HBD 1, PSA 93.13, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)n1
InChIKey: OSUPNTUMBGPMEA-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 68.68 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.51, ALogP 5.81, HBA 3, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): CC(COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CO[C@@H]1Cc2ccccc2C2(CCC(NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-QUCQDJGISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccc(Br)cc2CN(CC(N)=O)C1=O
InChIKey: ODHLFHOOFUSWAE-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 659.59, ALogP -0.06, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccccc5N)CC4)cc3)n2)cc1
InChIKey: URCROICJDBFHOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 557.68, ALogP 4.7, HBA 8, HBD 4, PSA 142.34, QED 0.23
Compound (SMILES): COc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: MGCVSDUNYUBXNB-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 314.18
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: QADIHDGYZDXXBY-PLXFJCCSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 564.71, ALogP 3.99, HBA 7, HBD 4, PSA 137.32, QED 0.23
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(-c3cn(CCCO)nn3)c1)C(=O)c1ncccc1C2=O
InChIKey: GGOQUHIMSMXYCP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 458.43, ALogP 2.62, HBA 10, HBD 1, PSA 137.41, QED 0.3
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@@H](CCO)Cc2ccccc23)c(C)c1
InChIKey: ADELOPDOYZCDJW-REQUTJCGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 379.54, ALogP 4.55, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: SCPKTCVWVMYYAV-OAOWXZOTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 504.74
Compound (SMILES): COc1cc(CNCCC2=CCCCC2)ccc1OCc1ccccc1
InChIKey: RBVCWAULFGDWPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.49, ALogP 5.25, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): Nc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1
InChIKey: ATKFBNRLKAPCDM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.74, ALogP 1.21, HBA 7, HBD 2, PSA 106.26, QED 0.88
Compound (SMILES): Cc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: JNFVNWDQFKSBOK-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 = 0.148 nM (pChEMBL 9.829999923706055)
Descriptors: MW 280.38, ALogP 2.68, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cc(F)ccc3C2=O)CN1
InChIKey: RYWHXXFDHDENSD-HOYKHHGWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 578.64, ALogP 3.43, HBA 6, HBD 1, PSA 81.67, QED 0.48
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](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: AAUMZZJEGXJINE-YQTLIQRNSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 3698.45
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCC(=O)N[C@H](CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: QWRCJYXCNVLMHJ-LORDJDONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1244.42
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(OC)cc3OC)n2)s1
InChIKey: FYSLUTGZWHZPCX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK1 expressed in insect cells using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 357.44, ALogP 3.71, HBA 8, HBD 2, PSA 81.19, QED 0.7
Compound (SMILES): O=c1nc(OCCOc2ccccc2)ccn1-c1ccc(F)cc1
InChIKey: YLCJWEXUPWDLAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.33, ALogP 2.83, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): CCOC(=O)CN(c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1)S(=O)(=O)c1cc(N2CCOCC2)cnc1OC
InChIKey: HIPAUGRGWMYAIH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 670.81, ALogP 3.41, HBA 11, HBD 0, PSA 117.64, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1CCC(C)(O)C([Se]c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: QWLCRIPOQCRMKJ-UWTIGNOOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 388.39
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)NC(=S)N3)CCCC2
InChIKey: AJVJINJDKFGAQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 355.42, ALogP 2.84, HBA 5, HBD 3, PSA 106.11, QED 0.43
Compound (SMILES): O=S(=O)(CC1CC1)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CO3)C1
InChIKey: GOGNWHCPOVLYOW-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 467.64, ALogP 3, HBA 5, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2[nH]cc(CN(C)C)c2c1)c1ccccc1
InChIKey: NYEHNEGVMYJBRI-QPLCGJKRSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.54, ALogP 4.95, HBA 5, HBD 3, PSA 86.46, QED 0.28
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4cccc(Cl)c4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: RAJALOKHLXIJGV-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 599.14, ALogP 6.32, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): CN(C)CCNC(=O)[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-FPOVZHCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): CN(CCCNS(=O)(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: PDUZVDHILNOQIA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 352.89, ALogP 3.14, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCNCC3)cc2)c2ccsc2n1
InChIKey: FHYSIHGDJOWCFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by Hotspot assay
Measurement: IC50 = 84.31 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.53, ALogP 3.13, HBA 8, HBD 4, PSA 110.86, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)cc1
InChIKey: VKOFOXNLTIKFHE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 155.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc2ccccc12)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VNDYJIAVQNOQLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 733.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 670.2, ALogP 3.98, HBA 10, HBD 5, PSA 207.44, QED 0.06
Compound (SMILES): CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)C(=O)O
InChIKey: UOJSIASZWVFVHS-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 521.59, ALogP 4.76, HBA 8, HBD 3, PSA 118.22, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3cc(Cl)c4ccccc4n3)CC1)C2
InChIKey: BVFGAYMRQISRKU-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.98, ALogP 5.48, HBA 5, HBD 0, PSA 51.66, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(CN2CCN(Cc3ccccn3)CC2)cs1
InChIKey: IWGYSGOGENBEPJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.5, ALogP 3.15, HBA 5, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)C2
InChIKey: GRFHQTKEAOBDST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.79, ALogP 3.13, HBA 4, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): Cc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: YBVVYGRYHCZWCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 88800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.38, ALogP 2.68, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OC)c2)cs1)C1CCCCC1
InChIKey: LCQFGFLQFLFDST-RTFZILSDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of recombinant human His-tagged cIAP2 (Gln238 to Ser349 residues) expressed in Escherichia coli by TR-FRET assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 512.68, ALogP 3.72, HBA 7, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): CCCCCNc1ncnc2oc(-c3ccccc3Cl)nc12
InChIKey: BLRHQXKMSXVINR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.79, ALogP 4.54, HBA 5, HBD 1, PSA 63.84, QED 0.68
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(CCO)c4ccccc34)c12
InChIKey: ILAUBEDRHXVTGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 483.53, ALogP 4.79, HBA 9, HBD 3, PSA 126.91, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1OCCN(C)C
InChIKey: NOBIQOYEOFVVJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 316.8 nM (pChEMBL 6.5)
Descriptors: MW 528.62, ALogP 4.44, HBA 10, HBD 3, PSA 118.46, QED 0.23
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2coc3ccccc23)C(=O)O1
InChIKey: PKUWFMAWUYFHHA-JYRVWZFOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 358.39, ALogP 3.08, HBA 6, HBD 1, PSA 85.97, QED 0.67
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(C2CCCCC2)n2ncnc12
InChIKey: XWPCMMVDINUMNO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 318.33, ALogP 1.3, HBA 6, HBD 3, PSA 116.82, QED 0.78
Compound (SMILES): CC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: GRICKQQNBMVHCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.18, ALogP 1.9, HBA 5, HBD 0, PSA 90.42, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCCCC3)n2)c1
InChIKey: SUAABQWPORXPTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 330.41, ALogP 4.84, HBA 6, HBD 1, PSA 80.42, QED 0.49
Compound (SMILES): Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1
InChIKey: GEGLFSVXCSGSOB-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): CN(CCCNC(=O)c1ccccc1)Cc1ccccc1
InChIKey: DDSXTSOVLFUCEC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 282.39, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(N(C)CCN(C)C)nc5)cc4c32)C1
InChIKey: MQJREHKCWPKIQP-HDICACEKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.57, ALogP 3.44, HBA 8, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC)ccc43)nc2N1c1ccn(C)n1
InChIKey: IHGSFRGRMMGZRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 217.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.5, ALogP 2.41, HBA 8, HBD 1, PSA 101.18, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(-n2ccnc2)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: FWZDXKJQVHZWPV-AFUMVMLFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 39620 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.49, ALogP 2.59, HBA 6, HBD 2, PSA 82.75, QED 0.49
Compound (SMILES): Cc1ccc(F)c(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: ROFDHFZEEIUMCW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C#N)o3)nc2cc1OCCCN1CCCC1
InChIKey: SLANLQDQDGKRRA-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 489.62, ALogP 4.75, HBA 8, HBD 1, PSA 86.79, QED 0.43
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: UDRCHZMTVKQTAE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AEVLMBKBJNHTAT-GLUIGWPVSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1153.36
Compound (SMILES): CCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1
InChIKey: LWEGDYUZESKLIU-OYRHEFFESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 585.7, ALogP 3.93, HBA 9, HBD 1, PSA 106.12, QED 0.4