lovingscience/chembl-v37-raw-activities huggingface dataset:
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](Cc1c(C)cc(O)cc1C)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: NBLCLZPBQVBPCT-YFWBWJTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1197.41
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cnc3cc(Cl)c([N+](=O)[O-])cc3c1=O)CC2
InChIKey: SIGDNFVYSDYHMR-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.93, ALogP 3.81, HBA 8, HBD 0, PSA 99.73, QED 0.28
Compound (SMILES): CC1(NC(=O)c2nn(-c3c[n+]([O-])ccn3)c3c2C[C@@H]2C[C@H]32)CC1
InChIKey: DNXVUTQUJANOJO-UWVGGRQHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.35, ALogP 0.84, HBA 5, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2cc(Br)ccc21
InChIKey: GQKKDXVJZQPZMJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 160.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 359.27, ALogP 4.43, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: HMJBKEWXYRNADR-SSMMPSIASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 511.02, ALogP 3.63, HBA 7, HBD 4, PSA 103.54, QED 0.26
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)N4CCc5c(O)noc5C4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: TVKNZWLCYKFQSH-NNZMDNLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.46, ALogP 2.51, HBA 9, HBD 2, PSA 158.23, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)nc3cc4ccccc4cc3c2=O)cc1
InChIKey: RCAPTXCVXVNKPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus virus expression system after 1 hr by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 619.94, ALogP 5.88, HBA 7, HBD 2, PSA 124.15, QED 0.11
Compound (SMILES): O=C(Oc1ccccc1)C1(S(=O)(=O)c2ccc(NC3CCCCC3)cc2)CCC2(CCNCC2)C1
InChIKey: NEKLNVRWKLKSNV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.67, ALogP 5.1, HBA 6, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): COc1cccc(/C=C/C(=O)/C=C/c2ccc(O)c(Br)c2)c1OC
InChIKey: JBZSIIUEADYXAA-OAMUUVBCSA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to MD2 (unknown origin) by SPR assay
Measurement: Kd = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 389.25, ALogP 4.47, HBA 4, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1
InChIKey: ACWBPLWADXAIMP-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 399.47, ALogP 2.82, HBA 5, HBD 2, PSA 99.07, QED 0.61
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccc4ccncc4c3)=CC[C@@H]12
InChIKey: PCOHENVFPDFNMW-SBBQFRTFSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 399.58, ALogP 6.55, HBA 2, HBD 1, PSA 33.12, QED 0.55
Compound (SMILES): Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: GBQCNXBVFXUOFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 435.34, ALogP 4.56, HBA 3, HBD 1, PSA 51.1, QED 0.72
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(=O)NCc1ccccc1
InChIKey: FVHOPUGWGWZQLZ-XKIFMCPMSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1243.48
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)OC)c1
InChIKey: IIZRLNOBXIGZFR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human TCPTP using pNNP as substrate after 30 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 509.58, ALogP 3.36, HBA 8, HBD 3, PSA 141.29, QED 0.37
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCNC(C)(C)C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: PVMUMRMBUONXEY-QPPBQGQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.29, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3C)cc1C(F)(F)F)C2=O
InChIKey: AXIZSOSOOLEFSM-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 every minute for 10 mins by Ellman's method
Measurement: IC50 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 440.49, ALogP 5.35, HBA 2, HBD 0, PSA 30.18, QED 0.5
Compound (SMILES): CC(=O)c1cccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c1
InChIKey: GEDJUAKXFJRZSG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 in human MOLP8 cells assessed as increase in caspase 3/7 activation
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 587.68, ALogP 7.52, HBA 6, HBD 2, PSA 106.44, QED 0.12
Compound (SMILES): Cc1[nH]c2c(N3CCO[C@@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ATFQBBCQZKVZJN-MRVPVSSYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.75, ALogP 2.61, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[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: TZTOLTZFZRGXBD-YFWBWJTRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 465.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1179.39
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4ccccc43)nc2N1C1CCCC1
InChIKey: CRUHGKWTRGGZNA-QGZVFWFLSA-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 375.48, ALogP 3.92, HBA 5, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)cc1
InChIKey: WPZKIANNTVLGHD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 358.2, ALogP 3.19, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(SC)cc2)nn1
InChIKey: IKEZETJFWFIKJI-YSEUAJQKSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 535.75, ALogP 6.8, HBA 7, HBD 0, PSA 74.08, QED 0.11
Compound (SMILES): COc1cc(-c2cnc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)c(F)cn1.[Na+]
InChIKey: QSMRKLTZLCXLDP-XKFLXLJESA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 480.51, ALogP 5.71, HBA 5, HBD 1, PSA 81.54, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
InChIKey: ZMSLVSDECFRUFH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 279.35, ALogP 2.99, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: GGEVKWSGNLDNJK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.07, ALogP 8.04, HBA 5, HBD 3, PSA 92.08, QED 0.18
Compound (SMILES): CN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: ZYQFBUDBCMFSCE-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 433.64, ALogP 3.11, HBA 5, HBD 1, PSA 34.64, QED 0.73
Compound (SMILES): O=C1/C(=C/c2cccc(OCCc3ccccc3)c2)N=C2SCCCN12
InChIKey: XEFOIRYCPYDGGP-CYVLTUHYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 364.47, ALogP 3.98, HBA 4, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): Nc1oncc1-c1ccccn1
InChIKey: XFNQXILRIIWXOW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 161.16, ALogP 1.32, HBA 4, HBD 1, PSA 64.94, QED 0.68
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(S(C)(=O)=O)cc1)C(=O)c1ncccc1C2=O
InChIKey: SSPHYRJVFOQMTL-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.39, ALogP 2.38, HBA 8, HBD 0, PSA 120.61, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nn3cnnc3)c2)cc1
InChIKey: STSIENJYWQPRES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.93, HBA 7, HBD 2, PSA 93.96, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1OC
InChIKey: IOZKFIAWEQJPPC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.51, ALogP 2.76, HBA 9, HBD 3, PSA 103.46, QED 0.53
Compound (SMILES): O=C(c1cc(Sc2ccc(O)cc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: LITBTTMUJIFDBE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.44, ALogP 4.11, HBA 5, HBD 3, PSA 81, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(O[C@H](C)c2ccccc2)c(Cl)c1
InChIKey: VEJOPZILHCUNGU-LLVKDONJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to His-zz-tagged RORgammat (unknown origin) after 45 mins by MS reporter assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 289.76, ALogP 4.44, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): C#CCNC1CCc2c(OCCOc3cccc4ccccc34)cccc21
InChIKey: YISQGMYYGJQVNN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 357.45, ALogP 4.51, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): O=C1CCCC2=C1C(c1cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c1)C1=C(CCCC1=O)N2
InChIKey: WMMUFXBGCRRXIW-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Binding affinity to yeast GCN5 (99 to 262 residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 512.39, ALogP 5.97, HBA 5, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: FPHUPMAOUFPYAY-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.74, ALogP 4.62, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)s1
InChIKey: PBTTXCSQTZVTDM-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.35, ALogP 2.73, HBA 5, HBD 1, PSA 64.69, QED 0.79
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIKey: FMJFBLCBCXKHEJ-JVWAILMASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 475.57, ALogP 4.39, HBA 5, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): Cc1oc2c(c1C(=O)OCCO)C(=O)c1ncccc1C2=O
InChIKey: LBKJTMPSZLNCRB-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 301.25, ALogP 0.91, HBA 7, HBD 1, PSA 106.7, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=S)Nc1ccc(C2=C3C=CC(O)=CC3Oc3cc(O)ccc32)c(C(=O)O)c1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: HDUFEAROPVQRMB-WITLFUPKSA-O
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Binding affinity to 15N-labeled GST-tagged MLL1 PHD3 finger domain (1565 to 1627 residues) (unknown origin) expressed in Escherichia coli Rosetta2 BL21(DE3) pLysS cells by NMR Spectroscopy method
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1995.28
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2coc3ccccc23)C(=O)O1
InChIKey: PKUWFMAWUYFHHA-MDWZMJQESA-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 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 358.39, ALogP 3.08, HBA 6, HBD 1, PSA 85.97, QED 0.67
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5cc6ccccc6[nH]5)nn34)ccnc2c1
InChIKey: QXHQEQPUACOBBC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.48, ALogP 4.47, HBA 8, HBD 1, PSA 90.22, QED 0.44
Compound (SMILES): CCS(=N)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1
InChIKey: CCKOWIOXPGGQGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.56, ALogP 4.9, HBA 6, HBD 2, PSA 103.04, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: PEVBGYRTATYALM-INIZCTEOSA-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 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 548.91, ALogP 5.2, HBA 7, HBD 3, PSA 127.07, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCOCC1
InChIKey: DQHTXJIRNIJVFA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.56, ALogP 3.51, HBA 11, HBD 3, PSA 131.35, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Br)cc1Br
InChIKey: NJWAUKHMSHZTLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359, ALogP 1.56, HBA 3, HBD 2, PSA 97.46, QED 0.84
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JUGZPBNQEQTHMX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cell membranes assessed as inhibition of AVP-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.73, ALogP 1.87, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2cccc(OC)c2)c1
InChIKey: GEKMFGDHSAUEKC-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells assessed as inhibition of transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 600.69, ALogP 4.84, HBA 8, HBD 4, PSA 153.32, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)O)C1=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FHOCRRIOGVQSIY-VTEZNBCQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 3809.26
Compound (SMILES): COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)ccn1.[Na+]
InChIKey: RYYFJYUUBLAVKS-PDUGTDTCSA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: HZABZKYZDQPWMV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human THP-1 cells assessed as suppression of BzATP-stimulated IL-1beta release per-incubated for 30 mins before BzATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 581.7, ALogP 5.41, HBA 8, HBD 0, PSA 97.63, QED 0.24
Compound (SMILES): CC(C)[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: GSQNBGBEJADUSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 278.24
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)C=C[C@H]3[C@H]1C5
InChIKey: CKZUVSFCIJFOQW-NXASZBTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]BNtxA from mouse KOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 18.97 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.46, ALogP 2.03, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): COc1ccc(-c2cccc(F)c2F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: JINLLZZVHTUXJX-BBXFGWPUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 604.74, ALogP 7.38, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): COC1=CC2(C=C(OC)C1=O)C(c1ccccc1)=C(c1ccc(C(F)(F)F)cc1)C(=O)N2C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1OC
InChIKey: MHUNMTYDVYCIEV-UHFFFAOYSA-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 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 746.78, ALogP 7.06, HBA 8, HBD 1, PSA 112.63, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2)cn1
InChIKey: DLWKJDJQRZWKCK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 133.73 nM (pChEMBL 6.869999885559082)
Descriptors: MW 386.46, ALogP 5.13, HBA 3, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: WNIHUASJDPZNNX-JOCHJYFZSA-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 = 133.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: ZZVZXEXBPBANNT-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 580.76, ALogP 3.71, HBA 9, HBD 1, PSA 100.13, QED 0.43
Compound (SMILES): COc1ccc(CC(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1
InChIKey: WLSXINVPTHYSNM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Antagonist activity at human GLUT1 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.57, ALogP 5.62, HBA 4, HBD 0, PSA 51.66, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1nn(-c2ccc(Cl)c(C(F)(F)F)c2)ccc1=O
InChIKey: HNBIYJXTHLOAMC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 525.87, ALogP 5.83, HBA 6, HBD 2, PSA 101.9, QED 0.3
Compound (SMILES): Cc1nnn2c1-c1ccc(C(O)C(F)(F)F)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: IENHPOBVKKOOQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 408.81, ALogP 4.65, HBA 5, HBD 1, PSA 54.18, QED 0.67
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc(Cl)cc3)ccc12
InChIKey: FXIPUJIHGIRLDQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation for 30 mins by ELISA
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 430.98, ALogP 7.1, HBA 2, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIKey: USAXUWZJQPBEDO-ABYGYWHVSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cell membranes pretreated for 24 hrs prior to Fura-2-AM dye addition for 1 hr followed by LPA stimulation measured after 3 mins by fluorescence assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 477.6, ALogP 4.99, HBA 5, HBD 2, PSA 80.92, QED 0.41
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: YCNKUIFVRZSRNL-QZTJIDSGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.35, ALogP 2.88, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): Cn1nccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: RMUIESAKLYZBFA-AZUAARDMSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 427.91, ALogP 4.08, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)cc(C(F)(F)F)c5)CC4)cc3)cc2n1
InChIKey: ZPXXVJYFXNATQZ-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 = 65.26 nM (pChEMBL 7.179999828338623)
Descriptors: MW 570.37, ALogP 6.02, HBA 5, HBD 3, PSA 110, QED 0.25
Compound (SMILES): C/C(=C\CCP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
InChIKey: PHPOKDQSFOLAPS-LESCHLGKSA-K
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 15 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 260.12, ALogP 0.61, HBA 4, HBD 4, PSA 124.29, QED 0.41
Compound (SMILES): O=C(O)c1cc(I)c(-n2cccc2)c(I)c1O
InChIKey: YWYHXCFRZDCHOC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.99, ALogP 3.09, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: CMTAUAIINILRPR-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.29, ALogP 4.18, HBA 4, HBD 0, PSA 39.42, QED 0.66
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: IRSPKLHDNRKDAA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 232.35, ALogP 3.22, HBA 3, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: KLALAKLAJQYBFR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.87, ALogP 4.86, HBA 5, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1
InChIKey: CDHBSEDIQQVANJ-WAUBUAMCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 416.48, ALogP 4.01, HBA 6, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): CCN(CCc1ccccn1)Cc1csc(C2CCCC2)n1
InChIKey: IPDISBGZXJSTOA-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 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 315.49, ALogP 4.26, HBA 4, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): CN(CCCCNC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: YUDTTWNDIWVWMJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.86, ALogP 3.98, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1
InChIKey: ZOQPXTUPEZCAGF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 353.39, ALogP 4.36, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): O=C(NCCCCCCNCc1c[nH]c2ccccc12)c1cc(Cl)nc(Cl)c1
InChIKey: YPGLQZHTOGJODD-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 419.36, ALogP 4.95, HBA 3, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): Oc1ccc(F)cc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1
InChIKey: AOVCXKFOAYKQOI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human 6His-tagged TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 325.32, ALogP 4.06, HBA 3, HBD 2, PSA 53.84, QED 0.6
Compound (SMILES): COc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4cnn(C)c4)cc3)CC2)nc1
InChIKey: CDLMIUHABDOHHW-UHFFFAOYSA-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 427.53, ALogP 2.76, HBA 7, HBD 1, PSA 89.35, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIKey: HVQYZYIFVKBRGI-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 = 13.75 nM (pChEMBL 7.860000133514404)
Descriptors: MW 460.84, ALogP 6.19, HBA 3, HBD 3, PSA 83.12, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(N)=O)C1=O
InChIKey: VRLMPUXFAPNKKK-IARZGTGTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 0.252 nM (pChEMBL 9.600000381469727)
Descriptors: MW 630.75, ALogP 0.34, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(F)c3)cccc21
InChIKey: AFNPPZSINPKUHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 295.36, ALogP 3.61, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1Br)C2.[Br-]
InChIKey: HJANHZWEMNJHRA-UHFFFAOYSA-M
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 every minute for 10 mins by Ellman's method
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 453.36, ALogP 4.4, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: FRQVIWIHNUYHNT-ZBZVAINTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of recombinant human C-terminal His10-tagged APN (Lys69 to Lys967 residues) using Ala-AMC as substrate measured for 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 639.78, ALogP 2.68, HBA 11, HBD 4, PSA 151.65, QED 0.16
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5ncon5)ccc43)c3ccccc3)cc2)CC1
InChIKey: BEBIBSIUUZHXBI-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 549.64, ALogP 3.88, HBA 8, HBD 2, PSA 106.84, QED 0.33
Compound (SMILES): Cc1ccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)cc1.[Cl-]
InChIKey: NYCCUMXEACYNMX-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
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](Cc1cccc2ccccc12)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: HYMRFSFEPZGASK-XJIZABAQSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1203.42
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIKey: DZVJSQDDINENEJ-VZRZFWOCSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 534.66, ALogP 5.98, HBA 8, HBD 0, PSA 117.22, QED 0.09
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: LRLGKFPDGBTGTR-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 615.72, ALogP 3.91, HBA 9, HBD 5, PSA 165.65, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCCO
InChIKey: RTYBJAJUHLHGKX-QHCPKHFHSA-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 524.64, ALogP 3.06, HBA 7, HBD 4, PSA 137.32, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2CC(c2ccccc2)CC3=O)cc1
InChIKey: OPUYATOWSQLHRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 367.43, ALogP 2.43, HBA 5, HBD 1, PSA 95.05, QED 0.77
Compound (SMILES): COc1ccc(Cc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1
InChIKey: ZXLRTUDCUYHDLP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.43, ALogP 3.93, HBA 6, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@H](CCF)Cc2ccccc23)c(C)c1
InChIKey: HOKQBDPPXZGNCH-PSJAQFSKSA-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.54, ALogP 5.53, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)nc1Nc1cccc(CO)c1
InChIKey: QSRMIMLJCHRBKE-OALUTQOASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.51, ALogP 3.19, HBA 8, HBD 3, PSA 89.44, QED 0.51
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1
InChIKey: PSUHZRYVUSVFCF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 495.83, ALogP 6.5, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MZNLOHVZBNMFKU-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 17.15 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.62, ALogP 3.63, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)c(Br)cn(Cc2ccc(F)cc2)c1=O
InChIKey: ASMJTPOFWQZVFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 497.41, ALogP 5.92, HBA 3, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): COC(=O)c1c(Nc2cccc(-c3ccc(C#N)cc3)c2)c2nccnc2n(O)c1=O
InChIKey: QIQYXARSLVLYEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 413.39, ALogP 3.1, HBA 9, HBD 2, PSA 130.13, QED 0.39