lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(CCCCn2ccnc2)cc1
InChIKey: RBTQGGJTFWBCHX-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.73, ALogP 3.56, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccccc1
InChIKey: QQRCIHQOVXTEAI-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.42, ALogP 2.09, HBA 5, HBD 2, PSA 99.07, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)nc(CN1CCN(C)CC1)n2C)c1ccccc1
InChIKey: LNLZNLLQLXQEDL-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 536.64, ALogP 4.04, HBA 8, HBD 2, PSA 91.73, QED 0.28
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1
InChIKey: XMFJZZCTDKMLKQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.27, ALogP 6.07, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(CN(CCCCO)C(=O)Nc2ccccc2)cc1
InChIKey: PDBSLDBGQHDGCM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 357.41, ALogP 2.61, HBA 4, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: JUIWDKRJPDGUPN-RDGATRHJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.62, ALogP 3.3, HBA 5, HBD 2, PSA 43.43, QED 0.75
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccn5)nc4n3)nc12
InChIKey: ZFDPGPPINLDECS-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.37, ALogP 2.51, HBA 8, HBD 0, PSA 86.16, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3Cl)cc1C(C)=O)C2=O.[Br-]
InChIKey: VLSYSTPQPOMCEG-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 434.94, ALogP 4.87, HBA 3, HBD 0, PSA 47.25, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: HVYSQUFGPGJNCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 286.07
Compound (SMILES): Brc1ccc2[nH]c(Cn3cncc3-c3ccccc3)cc2c1
InChIKey: XDXNMOGAXGHSEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.24, ALogP 4.84, HBA 2, HBD 1, PSA 33.61, QED 0.56
Compound (SMILES): Nc1oncc1-c1cccnc1
InChIKey: CZAQWMTZPBTIEZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 161.16, ALogP 1.32, HBA 4, HBD 1, PSA 64.94, QED 0.68
Compound (SMILES): CCC1Oc2c(Br)cc(Br)cc2C2CC(C)=NN2C1=O
InChIKey: NYLGYTWZKHXNMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE using varying levels of butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.09, ALogP 4.03, HBA 3, HBD 0, PSA 41.9, QED 0.71
Compound (SMILES): Cc1ccc(Oc2cc3c(cn2)nc(COc2cccc(C(=O)O)c2)n3C)cc1
InChIKey: QMSODTPQJKTFTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): O=C1NC(SCCc2ccccc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: FNNVLDAFGWQFDO-KQWNVCNZSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 5.72, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccoc1)C(=O)O
InChIKey: PGIJRYSKDPIHTN-BQBZGAKWSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 229.19, ALogP -0.34, HBA 5, HBD 3, PSA 122.99, QED 0.61
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIKey: NUELVJMQQKAOJK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 159.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.47, ALogP 5.33, HBA 2, HBD 0, PSA 25.24, QED 0.47
Compound (SMILES): NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1
InChIKey: HNSCPASQWPYZMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.79, ALogP 0.97, HBA 8, HBD 2, PSA 115.49, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(OCCc3cccc(NC(=O)c4ccc(Cl)cc4)c3)cccc21
InChIKey: FRIUBBKJDOTFNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.96, ALogP 5.42, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2cnncc2c1
InChIKey: OKVJFGYRJGEZIK-PKGHVVLQSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 >= 6001 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 402.58, ALogP 6.04, HBA 3, HBD 1, PSA 46.01, QED 0.59
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F
InChIKey: RZHGONNSASQOAY-UHFFFAOYSA-N
Target: Stromal interaction molecule 1 & 2/Calcium release-activated calcium channel protein 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of STIM1/STIM2/Orai1 (unknown origin) expressed in mouse BV2 cells assessed as reduction of store-operated calcium entry at 100 uM preincubated for 30 mins followed by tBhQ, mediated Ca2+ depletion and re-addition measured for 600 secs by Fluo-4 AM-based fluorometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.64, ALogP 4.89, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): Cc1cnc(Nc2cc(N3CCN(CCO)CC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: JXKXLONPZIKKBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 512.64, ALogP 2.28, HBA 10, HBD 4, PSA 130.92, QED 0.34
Compound (SMILES): Clc1ccc(N2CC3CCC(C2)N3)cn1
InChIKey: BXQVWZDNOZKPLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain cerebral cortex membrane incubated for 75 mins by scintillation counting method
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3cnn(CC#N)c3)c2)cc1
InChIKey: FKWGNNSFTDYKJA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 466.55, ALogP 4.92, HBA 7, HBD 2, PSA 104.86, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2noc(-c3cc(C(C)C)c(O)cc3O)c2-c2ccc(CN3CCOCC3)cc2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: RALDHLSKVKIECA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-labeled geldanamycin binding to recombinant HSP90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 925.46, ALogP 7.87, HBA 15, HBD 6, PSA 230.37, QED 0.05
Compound (SMILES): CCCC[C@@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)C[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: MVOBDVSNKIKGIO-YCFIPHDZSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of dimerization of HIS/FLAG tagged Leishmania infantum trypanothione reductase incubated for 16 hrs in presence of dimerization buffer by ELISA
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1479.83
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ncccc34)c12
InChIKey: LLUPRKKCIJTTEB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.49, ALogP 4.73, HBA 9, HBD 2, PSA 119.57, QED 0.39
Compound (SMILES): COc1ccc(N)c(NC(=O)C2(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CCC3(CCNCC3)C2)c1
InChIKey: RQQXWPUHJQYLNM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.66, ALogP 5.67, HBA 8, HBD 3, PSA 128.98, QED 0.28
Compound (SMILES): CC(Oc1ccnc(Nc2cnn(C)c2)c1)c1cccc(C(=O)NCc2ccc(C#N)cc2)c1
InChIKey: ZHYXFPXSSBDCDD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.52, ALogP 4.5, HBA 7, HBD 2, PSA 104.86, QED 0.41
Compound (SMILES): N#CCc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)cc1
InChIKey: GPCMWBQIVBWEHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 400.87, ALogP 5.36, HBA 5, HBD 2, PSA 90.28, QED 0.47
Compound (SMILES): CN1CCN(c2ncnc3oc(-c4ccccc4C(F)(F)F)nc23)CC1
InChIKey: GVEJMRDIJQJFGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 363.34, ALogP 3.06, HBA 6, HBD 0, PSA 58.29, QED 0.7
Compound (SMILES): Fc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: PFEBDEOEEICVBY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.34, ALogP 2.51, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): Cc1cnn(-c2cnoc2N)c1
InChIKey: BWCOGGSOPUZTNE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 164.17, ALogP 0.75, HBA 5, HBD 1, PSA 69.87, QED 0.67
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: MCGGJXHWTYMESK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 311.36, ALogP 3.52, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-MTDKWTEHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.74
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: DKVGULSOQAWXDF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 300.79, ALogP 3.03, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1NC1CCCCC1
InChIKey: ALNLRWSQPFMDQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 432.38, ALogP 3.37, HBA 4, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)nsc2-c2ccc(Cl)cc2)c1C
InChIKey: LPIZLTUNXVYYIB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at PK-tagged human GPR120 long isoform expressed in CHOK1 cells co-expressing EA-tagged beta-arrestin assessed as beta-gal enzyme complex formation after 90 mins by enzyme fragment complementation assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 469.91, ALogP 6.7, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2CCN1CCOCC1
InChIKey: YFSKCCISVWNMIQ-OAQYLSRUSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CREBBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 411.5, ALogP 3.18, HBA 6, HBD 0, PSA 68.04, QED 0.73
Compound (SMILES): Cc1ccc(C(C)NCCC(c2ccc(F)cc2)c2ccco2)cc1
InChIKey: DICVVCHTJXVHLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 337.44, ALogP 5.6, HBA 2, HBD 1, PSA 25.17, QED 0.61
Compound (SMILES): COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c(C)c1
InChIKey: JDJNAPSFYSTLSF-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) Y537S mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.64, ALogP 6.82, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCc2ccnc(-c3ccccc3)c2)c2ccccc2n(C)c1=O
InChIKey: BWUYFLFXKOJQRV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 cell membranes using DMPC-d72 and C17-ceramide as substrate preincubated for 60 mins followed by substrate addition measured after 30 mins by RapidFire/mass spectrometry assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 625.57, ALogP 7.49, HBA 5, HBD 0, PSA 64.43, QED 0.18
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)ccc5OC(F)(F)F)CC4)cc3)cc2n1
InChIKey: NKNUSZHAFRORBJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(=O)n(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: SGIFHWXZANTKIJ-NMOFPLQQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 539.7, ALogP 2.43, HBA 7, HBD 1, PSA 70.05, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RSKHAKDCRLZRNZ-IHVMIVBPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity to human Tau (1 to 441 residues) by ITC method
Measurement: Kd = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 4114.39
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)N(C)C3)CC1
InChIKey: ZMLOIDIAUZDVQK-RDGATRHJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.2, HBA 5, HBD 0, PSA 25.85, QED 0.76
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)c1
InChIKey: RZYRWEAZPQSSKX-QHCPKHFHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.59, ALogP 1.63, HBA 5, HBD 7, PSA 186.5, QED 0.14
Compound (SMILES): C#Cc1cccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)c1
InChIKey: QLTSODXUGSJDJX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.32, ALogP 2.96, HBA 6, HBD 0, PSA 86.47, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)cc1
InChIKey: GDZCDOSANCCHEG-JTHBVZDNSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.93, ALogP 5.22, HBA 4, HBD 1, PSA 81.4, QED 0.59
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: MTIWAQLYXOZHBE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 512.01, ALogP 7.4, HBA 5, HBD 3, PSA 92.08, QED 0.2
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)n2cc(/C=C/C(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: ZRKLDCJHWJOUQR-MDWZMJQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 444.56, ALogP 5.47, HBA 5, HBD 0, PSA 69.03, QED 0.3
Compound (SMILES): CC(=O)NCc1c(S(=O)(=O)C(F)F)ccc(Oc2cc(F)cc(Cl)c2)c1Br
InChIKey: BEAZXDAWMOBRBS-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 486.69, ALogP 4.67, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: SZKRQRUOZNLVLM-NFVLHAOASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 14440 nM (pChEMBL 4.840000152587891)
Descriptors: MW 416.46, ALogP 4.79, HBA 6, HBD 0, PSA 88.7, QED 0.34
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3ccc(Cl)cc3)C[C@@H]2C1
InChIKey: RZVLJBWQRHWEOY-DFLLQORBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 570.47, ALogP 7.49, HBA 4, HBD 3, PSA 112.93, QED 0.28
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)cc1
InChIKey: SFNMDOXBLCGZMQ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 34.72 nM (pChEMBL 7.460000038146973)
Descriptors: MW 472.62, ALogP 3.41, HBA 7, HBD 2, PSA 107.53, QED 0.61
Compound (SMILES): OC(Cn1ccnc1)c1cccc(Br)c1
InChIKey: IGDHDXHRVIRIFJ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 267.13, ALogP 2.38, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): COc1cc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2cc(F)cc(F)c2)cc(OC)c1OC
InChIKey: YSHSBDFRRCDNHE-FSJBWODESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 536.58, ALogP 5.23, HBA 5, HBD 1, PSA 77.1, QED 0.33
Compound (SMILES): Cc1ccc(C)c(Sc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)c1
InChIKey: VGRIZWPTUZCUAA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.49, ALogP 5.02, HBA 4, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): Cc1cc(-c2ccnc(C(F)(F)F)c2)cnc1[C@H](C)Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1
InChIKey: VEGVSWXRDQMNDE-MAUKXSAKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 486.5, ALogP 5.42, HBA 7, HBD 1, PSA 93.13, QED 0.5
Compound (SMILES): Cc1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: UFAMYOBUGVDTIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 281.36, ALogP 2.08, HBA 5, HBD 2, PSA 53.08, QED 0.9
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3cccc(I)c3)cccc21
InChIKey: XIQUHKPKKQJLEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 18010 nM (pChEMBL 4.739999771118164)
Descriptors: MW 447.32, ALogP 4.35, HBA 3, HBD 1, PSA 30.49, QED 0.37
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(O)c1
InChIKey: BGYMHNWAGXBGBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain (470 to 798 residues) expressed in bacterial expression system using histone H3 peptide as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cccnc5)[nH]c4c3)nc12
InChIKey: YCHCKKIRFVDACM-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.35, HBA 6, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: PQXLABPJDAZJCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.86, ALogP 2.79, HBA 6, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCn3cc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: OZMMHCNNHMTRLA-GNOZJYGMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 544.05, ALogP 6.54, HBA 5, HBD 2, PSA 105.31, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIKey: LEPMJOBGEVCLNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 220.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.41
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12
InChIKey: JCRHWUFAMLOIEZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.91, ALogP 2.53, HBA 8, HBD 0, PSA 91.9, QED 0.48
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1Cl
InChIKey: FSVKMMRKGGWQQP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 418.18, ALogP 5.82, HBA 5, HBD 2, PSA 62.73, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: JQMQOBIAJIFCPR-IZZDOVSWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 29350 nM (pChEMBL 4.53000020980835)
Descriptors: MW 418.47, ALogP 4.18, HBA 6, HBD 0, PSA 78.26, QED 0.35
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: IWCOVZWJPVWEFW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.52, ALogP 4.04, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: LGCDOKUYTBKXFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 422.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.49, ALogP 2.21, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: RPXRQPZQCZLBCH-VXKWHMMOSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.45, ALogP 3.19, HBA 4, HBD 3, PSA 101.65, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
InChIKey: QGMDXYVOQGGEII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human N-terminal GST-tagged TNKS1 (1001 to 1327 residues) expressed in baculovirus infected sf9 cells using histone as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 534.63, ALogP 4.91, HBA 5, HBD 1, PSA 95.6, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: WUKHMKZMNDFMRC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.23, ALogP 5.86, HBA 2, HBD 1, PSA 33.61, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N[C@H](C)c3ccccc3)c12
InChIKey: WDFAZLUMAXOURM-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.92, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c(-c3nccc4ccccc34)nn2C2CCOCC2)C1
InChIKey: VMJMSPHTXHEYKI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.46, ALogP 3.35, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: YLMIBCVECIJTDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.49, ALogP 2.81, HBA 5, HBD 0, PSA 80.54, QED 0.74
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)COCc3ccccc3)c2)n1
InChIKey: RKGSSQYWLOVFPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 589.1, ALogP 5.58, HBA 9, HBD 2, PSA 101.08, QED 0.23
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C(F)(F)F)CC2
InChIKey: AVVFVXNCHROTFK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.91, ALogP 5.31, HBA 3, HBD 1, PSA 43.26, QED 0.66
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: LGAPOOHXNBODQQ-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.46, ALogP 2.79, HBA 5, HBD 3, PSA 111.88, QED 0.17
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCN)C2)c1
InChIKey: ROVHNWIVSDDVQC-WIZGVZBGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.65, ALogP 4.36, HBA 5, HBD 3, PSA 104.89, QED 0.39
Compound (SMILES): NCCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: CQPNYQKGQFUXRX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant wild type human FLT3 (R571 to S993 residues) expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.59, ALogP 3.67, HBA 9, HBD 3, PSA 106.15, QED 0.42
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C(C)C)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: HTNZLGGHWZIRJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.63, ALogP 4.58, HBA 9, HBD 1, PSA 87.89, QED 0.39
Compound (SMILES): O=S(=O)(Oc1ccc(O)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: BRZMYRDZXHAHDZ-OWOJBTEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 180.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 570.62, ALogP 5.54, HBA 8, HBD 4, PSA 133.52, QED 0.17
Compound (SMILES): Cc1cccc(C)c1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: HVKSHQKIMORUMD-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human SMS1 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 345.4, ALogP 5.16, HBA 5, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: LVOFOVRHOKKPEB-ZDUSSCGKSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 419.39, ALogP 5.05, HBA 5, HBD 1, PSA 88.15, QED 0.49
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4sccc34)CC2)n1
InChIKey: YYTIIIVJXIHBBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/C2=NN3C(=O)CSC3S2)cc1
InChIKey: RBRSWJZYHQAUGW-AWNIVKPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.37, ALogP 2.29, HBA 5, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3F)[C@@H]1CC2
InChIKey: QYOOSAFQRDIZDQ-PEWUYPRLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.79, ALogP 6.57, HBA 4, HBD 3, PSA 112.57, QED 0.25
Compound (SMILES): CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccc(Cl)nc4)c3n2)CC1
InChIKey: QZRFXTHPNSJJRZ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 510.94, ALogP 3.38, HBA 9, HBD 2, PSA 103.68, QED 0.35
Compound (SMILES): CC(C)CCN1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)C1
InChIKey: XNOWUQCQAPUSJT-OOXXBYQCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 491.62, ALogP 3.44, HBA 5, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5(CN6CC(F)(F)C6)CC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: MWYMMUNRCBKHAM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 870.41, ALogP 7.43, HBA 9, HBD 2, PSA 119.13, QED 0.18
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(CC6CC6)c5c4)n3)ccc2C1
InChIKey: BAVLITJTHSIWBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1921 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.55, ALogP 5.01, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(Nc3ccncc3)c3cccn3n2)n1
InChIKey: XAYJYEKCJLSWSF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 356.31, ALogP 3.95, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccccn3)nc2c1F
InChIKey: VHSIFRAFZIARFH-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 463.45, ALogP 2.81, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1
InChIKey: BCWHVDGZTARFIJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMV-fused ERalpha-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62