lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1)C(C)C
InChIKey: SMVFTECPEJXGGF-VBOOUTDYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 651.83, ALogP 3.24, HBA 8, HBD 7, PSA 199.39, QED 0.05
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cccnc3)c2c1N
InChIKey: QAYSBRSJKABRMX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 414.58, ALogP 4.97, HBA 7, HBD 1, PSA 87.75, QED 0.45
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: DXTIXQFWIPJRLH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515, ALogP 7.71, HBA 4, HBD 0, PSA 27.05, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FSBQYKANQCKZKY-QFNGMZDJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1004.64
Compound (SMILES): COC(=O)[C@H](CCC(=O)NO)NC(=O)CCCCNC(=O)c1ccccc1
InChIKey: ATMGMGSBKOLNNK-AWEZNQCLSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.41, ALogP 0.53, HBA 6, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): CCCC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: LRCWQPWJQHIZRR-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 603.17, ALogP 5.28, HBA 7, HBD 1, PSA 88.15, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: KLQZDNWCYDAAMM-MOBVNWGTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 2201.46
Compound (SMILES): COC(=O)c1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c1
InChIKey: OFZCQGUXUHGLMW-KRWDZBQOSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in Escherichia coli Rosetta using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.4, ALogP 4.01, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): CN(C)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(Oc2ccccc2)cc1
InChIKey: RRJLJVIFGJVDRR-HEHNFIMWSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 484.58, ALogP 5.64, HBA 6, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): COC1=CC(=O)C(OC)=C(C(CCCCCCCCCO)OC(C)=O)C1=O
InChIKey: VLFKWGWFCYFHPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 382.45, ALogP 2.61, HBA 7, HBD 1, PSA 99.13, QED 0.3
Compound (SMILES): c1ccc(-c2nnc3sc(-c4ccc5ccccc5c4)nn23)nc1
InChIKey: BXGYMAYYOVUMAI-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 329.39, ALogP 4.07, HBA 6, HBD 0, PSA 55.97, QED 0.49
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)C1
InChIKey: GCVJAYSNNQUWJS-QHCPKHFHSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 618.71, ALogP 4.09, HBA 9, HBD 1, PSA 106.61, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CNc2ccccc2OC1)c1cc(Cc2ccccc2)on1
InChIKey: HRABCZBNSJGFHF-OAHLLOKOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.87, HBA 5, HBD 2, PSA 76.39, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2ccccc2)cc1
InChIKey: MQPNWTWUFHKHTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 59230 nM (pChEMBL 4.230000019073486)
Descriptors: MW 531.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)c(C)c2c1OC(C)(C)C2
InChIKey: VBYFWOZQYDDMOO-LJAQVGFWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 687.86, ALogP 5.42, HBA 7, HBD 4, PSA 161.25, QED 0.11
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: MSFAKTKOBQPBBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane assessed as effect on GTP shift in presence of 100 uM GTP
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.43, ALogP 5.05, HBA 3, HBD 1, PSA 29.33, QED 0.73
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)[nH]c2C[C@H]1C
InChIKey: PNXHDOWDWLRBSB-CYBMUJFWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.47, ALogP 2.29, HBA 7, HBD 2, PSA 100.96, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3c(=O)[nH]c4ncccc43)n2)C(c2ccccc2)C1
InChIKey: CAKPPULHKMPHQS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 517.55, ALogP 3.82, HBA 9, HBD 1, PSA 139.49, QED 0.32
Compound (SMILES): CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNc2ccccc2)c1
InChIKey: UCROBJNWHTYECS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 2.95, HBA 6, HBD 2, PSA 91.34, QED 0.79
Compound (SMILES): C[C@@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIKey: YGJWJMZUNWDBHI-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)c(Cl)[nH]1
InChIKey: DTEGIVVVIODVDU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 221.65, ALogP 1.83, HBA 2, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)cc1CC2
InChIKey: VCNQDJGBRSYAHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 571.58, ALogP 4.37, HBA 6, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2ccncc21)NCc1ccccn1
InChIKey: GBWPNQMIJWWQOK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Cc1ccc2nc(-c3cccn3C)c(NCc3ccccc3)n2c1
InChIKey: XJIFLGMTNXMSIZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.41, ALogP 4.26, HBA 4, HBD 1, PSA 34.26, QED 0.61
Compound (SMILES): CNc1cc(-c2nnc(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)n2C)ccn1
InChIKey: CZLRMNGEEMKLTH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 463.49, ALogP 3.74, HBA 7, HBD 3, PSA 96.76, QED 0.37
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1
InChIKey: TXIOKRWXRUIBEA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.44, ALogP 3.61, HBA 5, HBD 0, PSA 63.39, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: HSYVTXFSECOLED-OUZQGACWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1043.33
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cc(F)cc(F)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: UMIVIWIXPXKSIW-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 676.55, ALogP 5.88, HBA 8, HBD 1, PSA 103.37, QED 0.28
Compound (SMILES): CCC(CC)(c1ccccc1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: BSLBAZBTEKUDPX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after overnight incubation by TopCount method
Measurement: Ki <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.49, ALogP 4.65, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: KDOQEEMQPHIANX-REWPJTCUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: HBE-TECC (Human Bronchial Epithelial- Trans-Epithelial Current Clamp) assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 539.53, ALogP 5.45, HBA 7, HBD 1, PSA 84.48, QED 0.43
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)[C@@H]1CCCN1.Cl
InChIKey: NBVFGQHCNIZKKI-GALOYMNVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.41, ALogP 2.95, HBA 3, HBD 4, PSA 86.02, QED 0.63
Compound (SMILES): O=C(CS)NCCCCCOc1c(Cl)cc(Cl)c2cccnc12
InChIKey: OCOQDWVMQBJASP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.31, ALogP 4.14, HBA 4, HBD 2, PSA 51.22, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
InChIKey: RFAZNTABYJYOAR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 15 mins by trypsin-coupled fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 314.34, ALogP 1.37, HBA 4, HBD 3, PSA 89.87, QED 0.55
Compound (SMILES): CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)ccc1Cl
InChIKey: NJRPPUQVWVTRFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.84, ALogP 4.08, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): c1ccc(-c2cnc3[nH]cc(CNc4cccnc4)c3c2)cc1
InChIKey: FPDPHCOXHXYQDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.37, ALogP 4.24, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): COc1ccc2c(CN3CCN(C)CC3)cn(S(=O)(=O)c3ccc(C(C)C)cc3)c2c1
InChIKey: FSPVKGBRVGTTAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.6, ALogP 3.76, HBA 6, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C)cc2Cl)c(C)n1
InChIKey: BIQNBHANPGMDHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 418.93, ALogP 6.11, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCCC2)cc1O
InChIKey: NLRFSYNVNHYLHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 263.34, ALogP 2.46, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCCO5)oc3=S)CC2)c1
InChIKey: FUKMZEDZDHQFAI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by enzyme immuno assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.5, ALogP 4.44, HBA 8, HBD 0, PSA 55.9, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccsc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YKHXIOLVCGUEDM-HVUWTQPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 508.64, ALogP 3.05, HBA 7, HBD 3, PSA 93.47, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1.Cl
InChIKey: MCPNUUZVCBWGEB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.62, ALogP 4.41, HBA 6, HBD 2, PSA 99.69, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1
InChIKey: PPMBWPKQVMWNSD-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.49, ALogP 4.09, HBA 5, HBD 3, PSA 120.86, QED 0.51
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCO[C@H]1c1ccccc1)n2CCN1CCOCC1
InChIKey: HMMXTPNGIWNLQA-KCWPFWIISA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.59, ALogP 4.89, HBA 7, HBD 0, PSA 65.55, QED 0.4
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: BORZGMIULSSTBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 546.62, ALogP 4.5, HBA 8, HBD 1, PSA 99.47, QED 0.24
Compound (SMILES): Clc1ccc2nc(Nc3cc(Br)c4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)c2c1
InChIKey: IMXHCLFODFGSSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 532.83, ALogP 6.8, HBA 5, HBD 4, PSA 94.31, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)cc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)[C@H]1O
InChIKey: LHFFQLLRDGRGPF-MQFIMZJJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 716.69, ALogP 0.8, HBA 16, HBD 6, PSA 201.26, QED 0.1
Compound (SMILES): CCCC1=NN2C(=N)/C(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)C(=O)N=C2S1
InChIKey: YLWCWUGZPZVDQQ-QBILMKHKSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.44, ALogP 4.06, HBA 6, HBD 2, PSA 119.32, QED 0.72
Compound (SMILES): N#Cc1cccc2c(-c3ccnc(N)c3)c[nH]c12
InChIKey: HGLSEFGQBJTBQC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 234.26, ALogP 2.68, HBA 3, HBD 2, PSA 78.49, QED 0.68
Compound (SMILES): CCOP(=O)(OCC)C(CS)CCCc1ccccc1
InChIKey: RHKOOINEHDMYOQ-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 316.4, ALogP 4.57, HBA 4, HBD 1, PSA 35.53, QED 0.51
Compound (SMILES): CC1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccccc23)CC1
InChIKey: PMKBMDOPELZEOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 366.49, ALogP 4.3, HBA 4, HBD 0, PSA 50.27, QED 0.69
Compound (SMILES): Nc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCOCC4)c3c(=O)n2-c2ccccc2)n1
InChIKey: RYHXZADJZVNWAK-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 579.67, ALogP 2.46, HBA 11, HBD 2, PSA 158.38, QED 0.26
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc4ccccc4c3)cc2NC1=O
InChIKey: WYURXJFRAJFANM-HHHXNRCGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 610.67, ALogP 4.86, HBA 8, HBD 3, PSA 135.3, QED 0.21
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(F)c2)CC1
InChIKey: OMYSUIQTWDEWGG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.51, ALogP 5.12, HBA 2, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CIFUBNJEFZRCAW-FLLNZLDLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 844.75, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): COc1cc(CN)ccn1
InChIKey: UQAHBOKPZNLKRF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 138.17, ALogP 0.55, HBA 3, HBD 1, PSA 48.14, QED 0.65
Compound (SMILES): Cn1cc(-c2ccncc2)cc1C(N)=O
InChIKey: STHMQNHNPQEJEN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 201.23, ALogP 1.19, HBA 3, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RJMLYCORZKRRBA-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 562.78, ALogP 5.17, HBA 8, HBD 1, PSA 94.7, QED 0.24
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc3nnn(C4CCCC4)c3n2)cc1)NO
InChIKey: KIAUDAJEMQMSHD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.55, ALogP 3.86, HBA 9, HBD 4, PSA 146.95, QED 0.19
Compound (SMILES): c1ccc(-c2ccccc2-c2cn(CCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIKey: GWXTYKSSKFUQSP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human Jurkat T cells assessed as reduction in NAD levels
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 463.59, ALogP 5.92, HBA 7, HBD 0, PSA 74.31, QED 0.23
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)C2CCOCC2)CC1
InChIKey: YJWQWINGLUBSRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.54, ALogP 2.13, HBA 9, HBD 1, PSA 117.85, QED 0.47
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIKey: DVLXULKETFKWBZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.35, ALogP 5.11, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): COc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1
InChIKey: IZXIHOHFZAFCEQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 3.54, HBA 4, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): CCOC(=O)CN1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
InChIKey: UVIPRXRAXQIZPY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.65, ALogP 4.61, HBA 9, HBD 0, PSA 66.21, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: XURALSVDCFXBAX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 625.69, ALogP 5.53, HBA 10, HBD 5, PSA 164.83, QED 0.13
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N(CCO)CCO)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: GXRBTBDBIQROEG-SJABJUGFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 13.39 nM (pChEMBL 7.869999885559082)
Descriptors: MW 937.18, ALogP 3.05, HBA 15, HBD 5, PSA 239.13, QED 0.1
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(NCc3ccccc3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(C)cc1
InChIKey: XRRXPTSGGNHHCZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 598.68, ALogP 5.82, HBA 8, HBD 2, PSA 132.57, QED 0.15
Compound (SMILES): N#Cc1cc2cc(Br)cc([N+](=O)[O-])c2oc1=O
InChIKey: XZPCJNBISCDOGJ-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 DMR assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 295.05, ALogP 2.34, HBA 5, HBD 0, PSA 97.14, QED 0.46
Compound (SMILES): CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@@](C)([C@@H](OC)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4C1(O)C(=O)O2
InChIKey: YAGFBEMQDGQRCE-PHBBHMBZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 435.56, ALogP 1.34, HBA 7, HBD 2, PSA 88.46, QED 0.65
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-IBGZPJMESA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1Cc1ccccc1
InChIKey: ITLKFOYGEFCVSK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.37, ALogP 5.13, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): c1ccc2c(Cc3nnc(Cc4nc5ccccc5[nH]4)o3)cccc2c1
InChIKey: QTILXTTYIGTLDB-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.39, ALogP 4.28, HBA 4, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cccnc4o3)NC(=O)NC1=O)C2
InChIKey: KIOWUFOISCIPBN-FQEVSTJZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 392.37, ALogP 1.53, HBA 6, HBD 2, PSA 113.77, QED 0.65
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccc(F)cc23)CC1
InChIKey: WZXAJRXCHWUUHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.38, ALogP 3.53, HBA 5, HBD 0, PSA 45.55, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SKZLQDFIQFTGPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 329.38, ALogP 1.32, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C)cc4)c3)nc2n(CCC)c1=O
InChIKey: LRPIOTPGDZSOAA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 430.51, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): Cn1ncc2cc([C@@H]3CN(C(=O)[C@H]4CC[C@H](CN)CC4)C[C@H]3c3ccc(C#N)cc3)ccc21
InChIKey: FQFROTZTBDDBKL-VBCPDFOISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 441.58, ALogP 3.92, HBA 5, HBD 1, PSA 87.94, QED 0.66
Compound (SMILES): CCCCCC[C@@]1(C)C(=O)O[C@@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: RHBCOPQZNTWDSX-KHQVEZJSSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FAS thioster domain preincubated for 30 mins followed by 4-methylumbelliferyl heptanoate substrate addition measured every 5 mins for 60 mins by fluorescence assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 637.77, ALogP 4.72, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(NS(=O)(=O)c3ccccc3F)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: LGOXTILYMMUQCK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 582.64, ALogP 4.23, HBA 9, HBD 1, PSA 128.84, QED 0.29
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C6COC6)CC5)c(C)c4)nc32)C1
InChIKey: AEGUMSWRCVNPKS-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of cytoplasmic recombinant human His-tagged FGFR4 (781 to 1338 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 166.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 661.21, ALogP 4.67, HBA 9, HBD 1, PSA 106.61, QED 0.37
Compound (SMILES): O=C(O)c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: LYAOGFDLXPWLNU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.4, ALogP 1.06, HBA 8, HBD 1, PSA 88.02, QED 0.88
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC(C)(C)C)cc3)c12
InChIKey: AMJCVYCYAYKTTP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (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 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 323.4, ALogP 3.85, HBA 3, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): COc1ccc(-c2cnccc2NS(=O)(=O)C(F)(F)F)cc1
InChIKey: FXGKNJIVHOAGPG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 332.3, ALogP 3.02, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): C=CC(=O)N1CCC(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)CC1
InChIKey: ZPISRJBPZUXRKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 4.27, HBA 6, HBD 2, PSA 86.68, QED 0.46
Compound (SMILES): CC(C)c1cc(C(=S)Nc2ccc(F)c(Cl)c2)no1
InChIKey: UHYGCDCXXLBVCN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 298.77, ALogP 4.38, HBA 3, HBD 1, PSA 38.06, QED 0.85
Compound (SMILES): CN(Cc1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1)C(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: OAJQEPALUDJGLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 domain (unknown origin) by competitive fluorescence polarization assay
Measurement: Kd = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 747.74, ALogP 6.38, HBA 12, HBD 5, PSA 177.09, QED 0.09
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCCCO)c2ccccc12
InChIKey: XJEDQGDGQHKXJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 366.51, ALogP 4.11, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3[nH]ncc3Cl)c2C(N)=O)C(C)(C)O1
InChIKey: MONKIBDJQYLVJG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 382.87, ALogP 3.06, HBA 5, HBD 3, PSA 110.1, QED 0.76
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XFQQKFNFMHVKGP-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 573.68, ALogP 4.46, HBA 10, HBD 2, PSA 124.23, QED 0.42
Compound (SMILES): O=C1/C(=N/OCCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: AOUHSICIWMGARK-ICMABZSESA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.57, ALogP 3.32, HBA 5, HBD 0, PSA 54.37, QED 0.39
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3ccc(Cl)cc3)c12
InChIKey: CFBSDXZYGNDXOR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 1983 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.69, ALogP 3.75, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CC[N+](C)(C)[O-]
InChIKey: MTILPOMEZWINDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 357.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 533.61, ALogP 4.66, HBA 8, HBD 2, PSA 107.37, QED 0.17
Compound (SMILES): C[C@@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: WNEODWDFDXWOLU-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 664.81, ALogP 3.57, HBA 11, HBD 2, PSA 120.99, QED 0.31
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccc4F)nnc3s2)cc1
InChIKey: VEYGFMXSGOYOBA-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.36, ALogP 3.67, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): O=C(O)c1ccnc2cc(C(OCCCN3CCCCC3)c3ccccc3Cl)[nH]c12
InChIKey: MNARMTUGWVPRGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to ARID/PHD1/Zn binding domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli by ITC
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.93, ALogP 4.9, HBA 4, HBD 2, PSA 78.45, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Cc2cc(Cl)cc3sc(N4CC=CCC4)nc23)o1
InChIKey: WCOTXBFNSQJQSG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.85, ALogP 4.6, HBA 5, HBD 1, PSA 66.57, QED 0.68
Compound (SMILES): CC(C)CC(S)C(=O)CC(Cc1ccc(Br)cc1)C(=O)O
InChIKey: HSHGOAKGYAGHLY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.31, ALogP 4, HBA 3, HBD 2, PSA 54.37, QED 0.68
Compound (SMILES): CNc1nc(CCCCc2ccccc2)nc2sc(C(=O)O)c(C)c12
InChIKey: NIXXUXQZHROTQS-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 355.46, ALogP 4.31, HBA 5, HBD 2, PSA 75.11, QED 0.62