lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2cnc3sc4c(c3c2=O)CCC(NC2CCCC2)C4)c2ccccc12
InChIKey: VNYNNOWTPOEWDU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of recombinant human N-terminal GST-tagged SIRT3 (101 to 399 residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC) preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.62, ALogP 5.06, HBA 6, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): NC(=O)c1cnc2c(SSc3cccc4cc(C(N)=O)cnc34)cccc2c1
InChIKey: PYKBGJHTBCZDGQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.49, ALogP 3.78, HBA 6, HBD 2, PSA 111.96, QED 0.49
Compound (SMILES): FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12
InChIKey: WHFIWINTCCNYQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 427.81, ALogP 4.43, HBA 7, HBD 2, PSA 75.45, QED 0.62
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(F)cc2)c1
InChIKey: XVGAWVMMVIOVSW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.79, ALogP 5.79, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3cnccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: SWHHKLQQVAMTGD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.52, ALogP 3.51, HBA 7, HBD 1, PSA 118.14, QED 0.48
Compound (SMILES): Cc1cccc(Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2-c2ccc(O)cc2)c1
InChIKey: BEMNHSXPLHOLFP-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition measured after 5 mins by liquid scintillation spectroscopy analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.6, ALogP 5.71, HBA 4, HBD 1, PSA 58.36, QED 0.4
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
InChIKey: IMSSEVPFGYVOQG-RQEHDQILSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]mazindol binding to recombinant human SERT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 472.95, ALogP 2.43, HBA 9, HBD 3, PSA 109.5, QED 0.39
Compound (SMILES): C=CCN(CCc1cccc(O)c1)CCc1cccc(O)c1.Cl
InChIKey: BBJQXEALKVGWAF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): COc1ccc(C[C@@H]2C[C@H]2CO)cc1OC
InChIKey: KNGUIYRTJMUWSR-MNOVXSKESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration method
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 222.28, ALogP 1.87, HBA 3, HBD 1, PSA 38.69, QED 0.83
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: YGHYBMOAPANCDH-WWPIYYJJSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using Biotin-STK2 as substrate pretreated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.43, ALogP 2.67, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CC(C)CCN(CCc1ccccc1)CCc1cccc(O)c1.Cl
InChIKey: UBLZGMFYQGKGCV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 2743 nM (pChEMBL 5.559999942779541)
Descriptors: MW 311.47, ALogP 4.53, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccs3)ccn2)c1
InChIKey: BFUCHXGIAWYULY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 463.59, ALogP 5.8, HBA 7, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: DNTVVJQBGDJUBK-ZHRRBRCNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 595.66, ALogP 4.69, HBA 10, HBD 1, PSA 100.88, QED 0.32
Compound (SMILES): CCN(CC)CCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: GHWLFYWVRPYWPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 304.43, ALogP 3.46, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): Nc1nccn2c(C34C5C6C3C3C4C5C63C(=O)O)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIKey: WGXNOTZIYNEUTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2) (SEQ.ID.NO.: 1), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phosphoTyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10)) compound concentrations.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 562.48, ALogP 3.86, HBA 7, HBD 3, PSA 135.5, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccccc2)CC1
InChIKey: RYHBESOUQNCDNB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293A cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 362.46, ALogP 1.93, HBA 6, HBD 2, PSA 95.42, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(CNCc2ccc3ccccc3n2)cc1)NO
InChIKey: ZZAHBOBPSBJKLS-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 333.39, ALogP 3.04, HBA 4, HBD 3, PSA 74.25, QED 0.37
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: GBSZBTDJEFDZLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of RORgammat in human Th17 cells assessed as increase in IL17A production
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 603.02, ALogP 5.4, HBA 8, HBD 1, PSA 107.2, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2)cc1
InChIKey: LZXMBLJFRRLXHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 531.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(Cl)cc(C(N)=O)nc21
InChIKey: NTKFKYFIBAHENZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.86, ALogP 2.4, HBA 5, HBD 2, PSA 76.18, QED 0.74
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIKey: GBBPAXJVDBZDOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: Kd = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): O=C(O[C@H](CO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: MEDCQBUTCWNKGW-CLWVCHIJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as induction of cAMP after 20 mins by HTRF assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.34, ALogP 2.72, HBA 5, HBD 1, PSA 67.59, QED 0.8
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: XIYGJVNJPZOWAE-KTMFPKCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 547.66, ALogP 4.94, HBA 7, HBD 2, PSA 78.84, QED 0.25
Compound (SMILES): Cc1ncnc2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc12
InChIKey: PGBIJJZJAXIUDR-PXAZEXFGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 377.41, ALogP 2.08, HBA 8, HBD 2, PSA 131.74, QED 0.71
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: FFOFVBVSVNPYLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor-short expressed in CHO-K1 cells assessed as reduction in adenylyl cyclase activator NKH 477 induced cAMP accumulation preincubated for 10 mins followed by NKH 477 addition by HTRF assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.45, ALogP 6.35, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c(Cl)c1
InChIKey: WSUPAWGFLAOISO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 3698.28 nM (pChEMBL 5.429999828338623)
Descriptors: MW 345.19, ALogP 4.51, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): CN(Cc1ccc(Br)cc1)CC1CCN(c2nc(N)n[nH]2)CC1
InChIKey: XUYWIZKMAONWEA-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.31, ALogP 2.5, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): CNCCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
InChIKey: PEJWJTGGAYICCM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 4649 nM (pChEMBL 5.329999923706055)
Descriptors: MW 301.41, ALogP 3.05, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: BLXHAQUKQLQYMY-YYSGPKNVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3933.64
Compound (SMILES): CNc1nc(Nc2ccccc2)nc(OCC(F)(F)C(F)F)n1
InChIKey: UFPNHTFOOMLHLD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wildtype CFTR
Measurement: EC50 ~ 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 331.27, ALogP 2.94, HBA 6, HBD 2, PSA 71.96, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(SC)n1
InChIKey: YYMYXFQABPEWJD-CZUORRHYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.52, ALogP 3.46, HBA 7, HBD 0, PSA 88.34, QED 0.69
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCCC(F)(F)F)C1
InChIKey: JRCJCLRXEMDJKD-PHIMTYICSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 391.42, ALogP 2.19, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C2COC2)CC1
InChIKey: LLFVIZDNXQHAMM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 534.48, ALogP 4.3, HBA 5, HBD 1, PSA 74.87, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccnc2)cc(OC)c1OC
InChIKey: BPKUGYQIPHCDJR-VOTSOKGWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc([N+](=O)[O-])c1)N2
InChIKey: XIKBNACNRMHVLD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at glucagon receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.28, ALogP 2.18, HBA 8, HBD 1, PSA 111.53, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(C(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: VXWTVLRDWZWBFT-DEOSSOPVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 534.62, ALogP 5.43, HBA 5, HBD 4, PSA 118.47, QED 0.18
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIKey: NFTJDXGFOUFNKG-UGBNQVSOSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/cyclin A (unknown origin) after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 462.33, ALogP 4.46, HBA 6, HBD 3, PSA 94.14, QED 0.53
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: DKPIHFWBNZVINS-HJWRWDBZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.42, ALogP 1.77, HBA 4, HBD 2, PSA 95.74, QED 0.75
Compound (SMILES): CCC(=O)NC[C@@H](CO)c1cccc2ccc(OC)cc12
InChIKey: HEPRAZQZDVDTHU-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C (VSV) receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)C(N)CCCCn1cc(CCCCNC(=O)CCCCCn2nc(N)c3cc(-c4c(-c5ccccc5)nn5ccccc45)nnc32)nn1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: PXGIUVZZRMNTCW-ROWIMLMOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of phosphorylated ERK2 (unknown origin) using myelin basic protein as substrate after 2 hrs in presence of ATP by ADP-glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2926.48
Compound (SMILES): COCCC(=O)N1CCSC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: MMUUBQDBHIQDCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay B: BTK enzymatic activity was determined in an IMAP-FP assay (Immobilized Metal ion Affinity-based fluorescence Polarization; Molecular Devices). Using this assay format, the potency (IC50) of each compound was determined from a 10 point (1:3 serial dilution, final compound concentration range in assay from 10 μM to 0.508 nM) titration curve using the following outlined procedure. To each well of a black Corning 384-well microplate (Corning Catalog #3575), 200 nL of compound (100 fold dilution in final assay volume of 20 μL) was dispensed, followed by the addition of 10 μL of 1× kinase buffer (10 mM Tris pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM MnCl2, and 1 mM DTT) containing 0.16 ng/μL (2.1 nM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 10 μL kinase buffer containing 100 nM Blk/Lyntide IMAP substrate peptide (5-carboxyfluorescein-EFPIYDFLPAKKK-NH2; Molecular Devices Catalog #R7188), and 10 μM ATP. The final reaction in each well of 20 μL consists of 1.05 nM hBTK, 50 nM Blk/Lyntide IMAP substrate, and 5 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes and were immediately quenched by the addition of 40 μL IMAP detection beads resuspended in IMAP progressive binding buffer (beads were diluted 1:600 in 75% and 25% progressive binding buffer A and B, respectively; Molecular Devices). Plates were read on Packard microplate reader after 60 minutes binding equilibration using Fluorescence Polarization protocol. Specifically, fluorescence at 535 nm is measured using emission filters oriented both parallel and perpendicular to the polarized excitation filter. This allows detection of changes in Fluorescence Polarization due to binding of the phosphorylated substrate peptide to the beads. Values are calculated as percentage of the difference in readout (ΔmP) of the controls with and without hBTK enzyme. IC50 values are determined by curve fitting of the experimental results using Activity Base.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 585.61, ALogP 4.3, HBA 9, HBD 2, PSA 127.74, QED 0.33
Compound (SMILES): CCC(=O)NC1CN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NTDJUQMCJZLDRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M5 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 950.24, ALogP 8.12, HBA 9, HBD 3, PSA 140.88, QED 0.1
Compound (SMILES): C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: CWFVVQFVGMFTBD-SECBINFHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 ul volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250Ã¿ the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 uL of the compound into 300 uL of assay buffer. A further 3x dilution occurred when transferring 50 uL/well of the compound plate to 100 uL/well in the cell plate. Cells were incubateÂ  with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 uL/well of BzATP (final concentration is 250 uM BzATP (human and rat) or 600 (mouse)). The fluorescence change was measured 180 seconds after adding the agonist.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.79, ALogP 3.63, HBA 6, HBD 0, PSA 76.8, QED 0.57
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2Cl
InChIKey: ZMXMHHBSWXBDPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 443.02, ALogP 4.2, HBA 6, HBD 0, PSA 41.37, QED 0.57
Compound (SMILES): Nc1cnc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: YEWBGVJUNMBXDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human A2058 cells assessed as reduction in phosphorylation of S6 at ser235/236 residues after 1 hr by in-cell Western method
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 344.38, ALogP -0.42, HBA 10, HBD 1, PSA 115.41, QED 0.79
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(C#N)cc3)CC2)nc2ccsc12
InChIKey: JOJMUAFMCWQDGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 508.65, ALogP 6.36, HBA 8, HBD 2, PSA 106.65, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: BCUWGYPJFIUZCG-DPZPEPSFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate addition measured by fluorescence-based assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1741.06
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: VMTQLXIANRICIV-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 528.56, ALogP 1.09, HBA 7, HBD 3, PSA 139.36, QED 0.37
Compound (SMILES): Cc1cncc(Cc2cc(-c3ccccc3)no2)c1
InChIKey: VFHIZDXRXFCKHF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 250.3, ALogP 3.64, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: QPTLNEZUBQIIOA-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 794.7, ALogP 1.25, HBA 6, HBD 7, PSA 212.6, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C#N)cc3c2)CC1
InChIKey: ZJQAMIJDWJOQRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 405.5, ALogP 3.2, HBA 7, HBD 0, PSA 66.03, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: RVEIEULWMVBMRD-VOOUCTBASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1511.76
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1ccccc1
InChIKey: ODYYKZDXDKTSNE-UHFFFAOYSA-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 co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.4, ALogP 4.3, HBA 4, HBD 1, PSA 76.37, QED 0.66
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JTOBORUICCTILQ-WBMMKZCBSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.63, ALogP 3.6, HBA 10, HBD 3, PSA 123.14, QED 0.35
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3cccc(OC4CC4)c3)cn2)cn1
InChIKey: OLVXYGUVIQVQKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.39, ALogP 3.64, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: ZQKOWVMSUCJGDZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.41, ALogP 2.92, HBA 7, HBD 1, PSA 87.44, QED 0.6
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: KWVWCPSQTVPVMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 3145 nM (pChEMBL 5.5)
Descriptors: MW 422.29, ALogP 5.34, HBA 3, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-SJORKVTESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): CCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: MWOWSIYESYQDJH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 278.36, ALogP 3.67, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: HTNKXRHQVGPWRO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 264.29, ALogP 2.89, HBA 4, HBD 1, PSA 55.21, QED 0.61
Compound (SMILES): O=C1C/C(=N\Nc2nc(-c3cccc(O)c3)cs2)c2ccccc21
InChIKey: IJUOIRMCCFIGCW-HMMYKYKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of kynurenine production using L-tryptophan as substrate after 1 hr by fluorescence assay relative to control
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 335.39, ALogP 3.92, HBA 6, HBD 2, PSA 74.58, QED 0.71
Compound (SMILES): Oc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: AAAVVDAKZZKRGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged full length recombinant human LCK expressed in baculovirus expression system using TK-substrate-biotin after 40 mins by HTRF assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 318.74, ALogP 3.58, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: VGTLLAPCHJIKDZ-WNSKOXEYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 437.46, ALogP 5.39, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: VOZKOZDGZYERDM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): Cn1ccc(CNC(=O)c2cc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)ccc2F)n1
InChIKey: HDCYRUYOTFECSQ-PXNSSMCTSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.51, ALogP 2.99, HBA 7, HBD 2, PSA 86.64, QED 0.56
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nccc4sccc34)CC1)CCCC2
InChIKey: GZMFCBBYSYSGOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 409.56, ALogP 2.86, HBA 7, HBD 0, PSA 54.26, QED 0.66
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)(c2ccc(C(=O)NCCN)[nH]2)c2ccc(C(=O)NCCN)[nH]2)cc1.Cl.Cl
InChIKey: NRGDTPPMVPIWFN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63142
Assay: Inhibition of recombinant rat Kv1.2(4) expressed in HEK293 cells at -90 mV holding potential by whole cell patch clamp Qpatch method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP 2.72, HBA 4, HBD 6, PSA 141.82, QED 0.2
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc12
InChIKey: QUUFDJZHDLIECK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 465.51, ALogP 2.16, HBA 9, HBD 2, PSA 108.64, QED 0.3
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(C#N)n1C
InChIKey: NOUSIANUWXKIJJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 1550.9 nM (pChEMBL 5.809999942779541)
Descriptors: MW 212.25, ALogP 2.58, HBA 3, HBD 1, PSA 48.95, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: QSQGOYKCIVYMEN-KHVHFHLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells assessed as increase in cAMP accumulation after 30 mins by luminescent enzymatic complementation based assay
Measurement: EC50 = 684.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1026.19
Compound (SMILES): O=P(O)(O)C(F)(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)S(=O)(=O)N1CCOCC1
InChIKey: WGLNSQXDSIOHHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 626.83, ALogP 5.96, HBA 4, HBD 2, PSA 104.14, QED 0.25
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Br)c3)CC2)nc2ccsc12
InChIKey: MEPKDZIWZBITAX-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCOC)cc4)nn3c2)cc1
InChIKey: GMLOQFPUTGGMQW-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in HEK293 cells assessed as increase in intracellular calcium flux after 2.5 hrs measured over 3 mins by calcium 4 dye-based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.54, ALogP 4.58, HBA 7, HBD 1, PSA 95.18, QED 0.25
Compound (SMILES): CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5CC5)on4)c3)c2C[C@@H]1C
InChIKey: FTKFKTZZLRFVEP-AWEZNQCLSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.51, ALogP 4.46, HBA 8, HBD 1, PSA 115.38, QED 0.47
Compound (SMILES): O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1
InChIKey: MUSYPBPUEKXCSS-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.81, ALogP 3.38, HBA 6, HBD 3, PSA 91.83, QED 0.64
Compound (SMILES): CCn1ccc(-n2nnc3c2C[C@H](C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1
InChIKey: JKXUCUMFOJGLGA-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide or diclofenac as substrates
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.84, ALogP 3.74, HBA 6, HBD 0, PSA 68.84, QED 0.62
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: ZJCPSCHGZIVAIV-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as reduction in quinpirole-mediated cAMP inhibition preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.51, ALogP 2.69, HBA 6, HBD 2, PSA 77.29, QED 0.58
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4OC)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: PLHPJFGRTUZGLA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD9 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 498.59, ALogP 3.72, HBA 7, HBD 1, PSA 96.35, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3c(Br)cccc3c2=O)c1
InChIKey: NDSRRFAOGDXANV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.29, ALogP 2.08, HBA 6, HBD 2, PSA 95.05, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(F)cc(F)c3O)cc12
InChIKey: XRXNDGMCQAAXTI-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 in human SNU16 cells assessed as inhibition of cell proliferation after 72 hrs by cell counting kit-8 assay
Measurement: IC50 = 280.1 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.5, ALogP 5.73, HBA 5, HBD 4, PSA 94.06, QED 0.25
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: MDCKIUURCNVTTJ-ZMHPAJMFSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase using beta-D-glycopyranoside after 10 to 30 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 565.46, ALogP 1.13, HBA 6, HBD 5, PSA 114.29, QED 0.15
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3)CC2)n1
InChIKey: RMLGDXMULTYVKN-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 410.95, ALogP 3.75, HBA 5, HBD 2, PSA 74.07, QED 0.62
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)cc4)cc23)CC[C@]1(C)N
InChIKey: QLROJTIFNPWVSN-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): COCCNc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: XOTVNZANRPURFC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 566.63, ALogP 4.26, HBA 7, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ULXGLXJTBZYSRE-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.97, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): C[N+]12CCC[C@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-VPCQFMPWSA-M
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64