lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: RDOUYNQAILJAAS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 553.62, ALogP 7.59, HBA 6, HBD 2, PSA 89.55, QED 0.19
Compound (SMILES): Cn1c2c(c3ccccc31)CN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: SXTPHHABAUPJKF-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 335.41, ALogP 2.86, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cccnc4)on3)cc2)c1
InChIKey: VDNKSXONNVYKPI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cn(C)nc2C)CC1
InChIKey: ORKIFPALZJFFDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.47, ALogP 1.65, HBA 7, HBD 0, PSA 85.39, QED 0.7
Compound (SMILES): COc1cnccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(C)=O)c[nH]3)s2)C2CC2)cn1
InChIKey: FHTCHCUICJOIGJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 463.52, ALogP 3.33, HBA 9, HBD 2, PSA 132.02, QED 0.38
Compound (SMILES): O=C(O)[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)cc(Cl)c21)N1C(=O)c2ccccc2C1=O
InChIKey: YEBBNJGBFNBLTF-LJQANCHMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using semi-methylated DNA substrate preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta scintillation counting assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 487.73, ALogP 5.5, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](c2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)CC1
InChIKey: USDBEZRARXRGGK-WKILWMFISA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.99, ALogP 4.22, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): O=C(NCC(O)C(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: UDYITBDCOOAELN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.43, ALogP 4.75, HBA 4, HBD 3, PSA 78.01, QED 0.38
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)Nc5ccccc5F)[C@H]3O4)ccnc2N1
InChIKey: KGUYRZDURTZEOU-FKBYEOEOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV3849, from Invitrogen) or C-Raf (Y340D/Y341D) (PV3805, from Invitrogen) in a time-resolved fluorescence energy transfer assay. The assay was carried out in reactions (10 μL) containing 0.0625 nM B-Raf or 0.5 nM C-Raf, 25 mM Tris pH7.4, 10 mM MgCl2, 0.5 mM EGTA, 0.5 mM Na3VO4, 5 mM beta-glycerophosphate, 0.01% Triton X-100, 2.5 mM DTT, 0.1% BSA, 0.1 mM ATP, 13.7 nM GST-tagged MEK1 (Full-length protein with K97R mutation, recombinant protein purified from bacterial expression system) and 0-5 μM compounds disclosed herein (final concentration of 1% DMSO). The enzyme was incubated with the compounds at room temperature for 60 minutes and the reactions were initiated by the addition of ATP and GST-MEK1. After reaction at room temperature for 60 minutes, an equal volume of stop/detection solution was added according to the manufacture's instruction (CisBio Bioassays). The stop/detection solution contained Eu3+ cryptate-conjugated anti-phospho MEK1/2 (Ser217/221) rabbit polyclonal antibody and d2-conjugated anti-GST mouse monoclonal antibody in buffer containing 25 mM Tris pH7.4, 400 mM KF, 50 mM EDTA, 0.01% BSA and 0.01% Triton X-100. Plates were sealed and incubated at room temperature for 2 hours, and the TR-FRET signals (ratio of fluorescence emission at 665 nm over emission at 620 nm with excitation at 337 nm wavelength) were recorded on a PHERAstar FS plate reader (BMG Labtech). Phosphorylation of MEK1 led to the binding of anti-phospho-MEK1/2 antibody to GST-MEK1 protein that place fluorescent donor (Eu3+ crypate) in close proximity to the accepter d2 on the anti-GST antibody, thus resulting in a high degree of fluorescence resonance energy transfer from the donor fluorophore (at 620 nm) to the acceptor fluorophore (at 665 nm). Inhibition of RAF kinase activity resulted in decrease of the TR-FRET signal. The IC50 for each compound was derived from fitting the dose-response % inhibition data to the four-parameter logistic model by Graphpad Prism software.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.44, ALogP 3.95, HBA 5, HBD 3, PSA 101.58, QED 0.56
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1ccc2cc(O)ccc2c1
InChIKey: OATKROBXGHLTDE-ZVZYQTTQSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 382.38, ALogP 1.49, HBA 7, HBD 4, PSA 137.57, QED 0.52
Compound (SMILES): O=c1cc(O)cc(-c2ccc(Oc3ccccc3)cc2)[nH]1
InChIKey: QKULXLJZXFVLQT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 279.3, ALogP 3.54, HBA 3, HBD 2, PSA 62.32, QED 0.77
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: IUGUXHAVRSIWCO-PDGQHHTCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 24.13 nM (pChEMBL 7.619999885559082)
Descriptors: MW 465.47, ALogP -0.11, HBA 6, HBD 5, PSA 156.94, QED 0.17
Compound (SMILES): CO[C@@]1(C)[C@H](OC(C)=O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: AFNWFGPOONIADC-HBFSDRIKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.39, ALogP 2.12, HBA 8, HBD 1, PSA 108.36, QED 0.77
Compound (SMILES): CN1CCC(C(=O)NC2CCCCC2)CC(Cn2cc3c(=O)n(C)cc(-c4ccn(C)n4)c3n2)C1
InChIKey: DFZFJCROMQNFGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 479.63, ALogP 2.54, HBA 8, HBD 1, PSA 89.98, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)cnc1C
InChIKey: HPDKWYHFUOIJDJ-GOSISDBHSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.42, ALogP 3.39, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccc(Cl)c1Cl
InChIKey: PQRLXCLUJAOULG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(-c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: LVYWRPFTLAPKGB-VSIFMREISA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 11.05 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.4, ALogP 1.8, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): CC(=O)c1c(OCc2ccc(S(N)(=O)=O)cc2)ccc2ccc(=O)oc12
InChIKey: PYSJJLQLLAFEQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 541.3 nM (pChEMBL 6.269999980926514)
Descriptors: MW 373.39, ALogP 2.22, HBA 6, HBD 1, PSA 116.67, QED 0.54
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: UDUSXNXRYOAZDW-IHPCNDPISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.51, ALogP 2.84, HBA 7, HBD 2, PSA 142.2, QED 0.35
Compound (SMILES): O=C(O)C(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)N1C(=O)c2ccccc2C1=O
InChIKey: UPIOTKHVGCCABB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using semi-methylated DNA substrate preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta scintillation counting assay
Measurement: IC50 = 38174 nM (pChEMBL 4.420000076293945)
Descriptors: MW 542.18, ALogP 5.07, HBA 4, HBD 1, PSA 79.61, QED 0.37
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: VKNBIWQNNFTMHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.64, ALogP 4.88, HBA 5, HBD 2, PSA 83.85, QED 0.3
Compound (SMILES): CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CC[C@@]12C(=O)Nc1cncc(Cl)c1
InChIKey: FXTOIXOMBUVTTG-JOCHJYFZSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of Plasmodium falciparum Dd2 harboring G358S mutant ATP4 assessed as reduction in Na+-ATPase activity incubated for 10 mins in presence of ATP
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 468.88, ALogP 2.82, HBA 6, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): Cl.O=C(c1cc[nH]c1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GIIIMAQIMPSNDS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 373.5, ALogP 4.37, HBA 2, HBD 1, PSA 39.34, QED 0.7
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccccc5)coc4c3)cc2)CC1
InChIKey: CAEPODZCEXUPGK-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.47, ALogP 4.91, HBA 4, HBD 0, PSA 32.51, QED 0.51
Compound (SMILES): O=C(Nc1cc(F)c(N(c2cccn3nccc23)C2CCC2)cc1F)c1ccnn(-c2ccc(F)cc2)c1=O
InChIKey: RXTPTGKVNDKEBH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.51, ALogP 5.24, HBA 7, HBD 1, PSA 84.53, QED 0.32
Compound (SMILES): COc1ccc(-c2cc3cc(-c4csc(C(=O)NCC(F)(F)F)c4)cnc3[nH]2)cc1
InChIKey: GIICXYZZAKNVPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.44, ALogP 5.26, HBA 4, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cscn1
InChIKey: ADEQUHXOUYZXBF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.51, ALogP 3.95, HBA 7, HBD 1, PSA 75.8, QED 0.43
Compound (SMILES): O=C(Nc1cc(F)c(Oc2cccn3nccc23)cc1F)c1ccnn(-c2ccc(F)cc2)c1=O
InChIKey: SQIKAPSZBSDYRB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 477.4, ALogP 4.34, HBA 7, HBD 1, PSA 90.52, QED 0.41
Compound (SMILES): FC(F)(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: QSPUZOGYLYLSKG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FMLSZVIGTSUDKD-UWJYYQICSA-N
Target: Chitinase-3-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15782
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L2 expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.94, ALogP 4.04, HBA 4, HBD 0, PSA 28.6, QED 0.79
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(F)c(O)c(C)c3O[C@@H]21
InChIKey: SOWVMQVXKBLHPZ-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.34, ALogP 1.69, HBA 7, HBD 2, PSA 102.29, QED 0.73
Compound (SMILES): [O-][S+](CCN1CCCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: GTPXBKXJSXCFEW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from wild type human DAT expressed in COS-7 cells incubated for 1.5 hrs by scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 512.67, ALogP 4.41, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CNC(=N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NBBBWNYOLQKFCM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 470.51, ALogP 3, HBA 5, HBD 4, PSA 110.21, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2CC2CC2)cc1
InChIKey: KSUSUJKEPHDKQR-XTEPFMGCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 529.04, ALogP 4.98, HBA 4, HBD 4, PSA 97.46, QED 0.2
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C)c2n1
InChIKey: AVVYINHOOUNJAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 391.86, ALogP 4.06, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: MKDBAAMSXWKIHC-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 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 710.76, ALogP 6.93, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): Cc1cc(/C=C/C(=O)NO)ccc1/C=C1/C(=O)NCC(=O)N1C
InChIKey: KQEBMKKHRJQIHH-GVVZRPPFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 47.34 nM (pChEMBL 7.329999923706055)
Descriptors: MW 315.33, ALogP 0.44, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccccc4F)cc3c2)cs1
InChIKey: VAHDQYBMNMQMTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C[N+](CC)(CC)CC)c1.[Br-]
InChIKey: HAPSPSVVFNUOSJ-KYYDUREMSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 696.08, ALogP 10.09, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): O=C(NO)c1ccc(C(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: IQWJFSWUKSDTBA-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3515 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.49, ALogP 4.01, HBA 4, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCC[N+](CC)(CC)CC.[Br-]
InChIKey: OEOJQHISMIGGIH-GXUZKUJRSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 648.04, ALogP 8.45, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): Cn1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cn1
InChIKey: AJIRLUWVMCLWFU-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 359.43, ALogP 3.3, HBA 6, HBD 1, PSA 59.12, QED 0.61
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNC1)CCCCCOc1ccccc1CN3
InChIKey: FGNHJXSBQQICEW-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 449.6, ALogP 3.84, HBA 8, HBD 2, PSA 79.61, QED 0.63
Compound (SMILES): CCCCCCCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-UYNNABTASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosome alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QIUBWNIAGQPVRV-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 399.54, ALogP 5.02, HBA 4, HBD 1, PSA 42.94, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: SNFKQTLWVKXNJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCOC)c2n1
InChIKey: VQGFGNRPHPZXHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 449.94, ALogP 4.56, HBA 7, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cn1)c1ccc2c(=O)[nH]ncc2c1
InChIKey: VPZCOFCROGWLOY-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 60 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 647.63, ALogP 5.06, HBA 6, HBD 1, PSA 116.33, QED 0.17
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ncccn3)cc1-2)C(N)=O
InChIKey: CFNLAPBKYSNXEO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 1, PSA 87.33, QED 0.78
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(/C=C/C(=O)NO)cc1F
InChIKey: MXBNEHPRZRZLCK-FMVMLBDOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 17.52 nM (pChEMBL 7.760000228881836)
Descriptors: MW 319.29, ALogP 0.27, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): COc1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: BXMKDTWGFLBPKB-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 385.47, ALogP 4.58, HBA 5, HBD 1, PSA 50.53, QED 0.56
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZRQWUQCXSKEXGA-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human full-length ADAMTS4 using 5,6 fluorescein[FAM]-Ala-Glu-Leu-Gln-Gly-Arg-Pro-Ile-Ser-Ile-Ala-Lyscarboxytetramethylrhodamine as substrate measured after 2 hrs by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 511.58, ALogP 3.2, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): CCN(CC1CCN(c2ccc(C(=O)OC)cc2N)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: QEAHIVKIJKPIBT-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Induction of Rluc8-tagged and GFP2-tagged H-Ras G12V mutant (unknown origin) disruption extracted from HEK293-EBNA cells assessed as intracellular H-Ras G12V membrane anchorage disruption by measuring effective concentration measured after 24 hrs by BRET assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 582.76, ALogP 5.76, HBA 6, HBD 1, PSA 96.18, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: PEVVAQSQBIORGB-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 439.52, ALogP 3.94, HBA 4, HBD 2, PSA 74.57, QED 0.37
Compound (SMILES): CC1=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@H](C)[C@@H](O)C1=O
InChIKey: YFWBZURPQVIRFW-IBRIGMFSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.33, ALogP 1.78, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): COc1c(OCC2CCOCC2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: ILLJXWSSBYARPQ-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL (unknown origin) assessed as inhibition constant by FPA assay
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 868.86, ALogP 10.18, HBA 10, HBD 1, PSA 130.17, QED 0.12
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCCc4c[nH]c5ccc(Cl)cc45)CC3)cccc12
InChIKey: VJVCCLYEGDJQEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.11, ALogP 6.95, HBA 3, HBD 2, PSA 68.96, QED 0.24
Compound (SMILES): O=C(O)c1cn(-c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)cc2)cc(O)c1=O
InChIKey: WMJGDYGFLDYARQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.44, ALogP 1.95, HBA 6, HBD 3, PSA 111.87, QED 0.6
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3cc(F)cn4nccc34)C2)n1
InChIKey: JQKCGXGVFJZXPB-IRJFHVNHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 629.58, ALogP 4.9, HBA 10, HBD 1, PSA 115.24, QED 0.25
Compound (SMILES): CCN(Cc1ccnc(NC)n1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: UKISUFUGERXVEU-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Ras homologue enriched in brain peptide probe from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.59, ALogP 4.51, HBA 5, HBD 1, PSA 78.43, QED 0.45
Compound (SMILES): CC(c1c[nH]c(=O)c2ccccc12)N(C)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: OUXYILSEECTIGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.82, ALogP 4.55, HBA 2, HBD 2, PSA 65.2, QED 0.71
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)CCN2C(=O)CN1CCOCC1)c1ccccc1
InChIKey: JVDJHTYIWQIOCA-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(N(C)C)c(/C=C/C(=O)NO)c1
InChIKey: VSJXQFGCNREVDO-UHFVGQSGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.37, ALogP 0.2, HBA 5, HBD 3, PSA 101.98, QED 0.41
Compound (SMILES): Cc1cc(/C=C2/C(=O)NCC(=O)N2C)ccc1/C=C/C(=O)NO
InChIKey: FPXZKOBZLYNGDA-XVHQSRQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 12.31 nM (pChEMBL 7.909999847412109)
Descriptors: MW 315.33, ALogP 0.44, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): COc1ccc(Cc2c(C)nc3ncnn3c2N(C)C)cc1OC
InChIKey: QVMYTUHZRZRVGD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.39, ALogP 2.11, HBA 7, HBD 0, PSA 64.78, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC[N+](CC)(CC)CC.[Br-]
InChIKey: YMOSJCSCRMZVTC-WAQYZQTGSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 634.01, ALogP 8.06, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: JDCJDUHEACMDQD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 502.63, ALogP 4.88, HBA 4, HBD 5, PSA 119.56, QED 0.18
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: WGQQCOOKIAFPKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 1212 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.61, ALogP 5.68, HBA 4, HBD 1, PSA 55.29, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(OCC(=O)c2ccc(Br)cc2)cc1
InChIKey: RCOQZBYKBXBZJR-MOSHPQCFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.29, ALogP 5.2, HBA 3, HBD 1, PSA 55.4, QED 0.44
Compound (SMILES): CCOC(=O)CC/C(C)=C/CCc1ccc2cc(OCc3ccccc3)ccc2n1
InChIKey: BEMHPTOKIWQUEM-DNTJNYDQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma transfected in African green monkey COS7 cells assessed as transcriptional activation by measuring effective concentration incubated for 24 hrs by luciferase assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.52, ALogP 6.04, HBA 4, HBD 0, PSA 48.42, QED 0.31
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C(=O)OCc1ccc(C(=O)NO)cc1)CC2
InChIKey: NBLPZUIEJVLPOV-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3041 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.42, ALogP 2.99, HBA 5, HBD 2, PSA 83.8, QED 0.54
Compound (SMILES): CC(C)N(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cc3)c2=O)cc1F)c1cccn2nccc12
InChIKey: XFNYNTMTUAAWBQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 518.5, ALogP 5.1, HBA 7, HBD 1, PSA 84.53, QED 0.34
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(Cl)c(F)c1F
InChIKey: WVONDNFYDPRKFV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 60 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 643.06, ALogP 6.2, HBA 5, HBD 2, PSA 115.22, QED 0.16
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1Cl
InChIKey: RAVGQCRVFRCDQN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.78, ALogP 2.74, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cccc2c1
InChIKey: PISUPWGJJGVRQG-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 405.5, ALogP 5.72, HBA 4, HBD 1, PSA 41.3, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2cc(-c3ccoc3)ccc12
InChIKey: HSICEIFWMLSUPK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.29, ALogP 4.86, HBA 3, HBD 0, PSA 43.35, QED 0.53
Compound (SMILES): N=C(N)Nc1cc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)ccn1
InChIKey: RKAZMHNKHJBADK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.46, ALogP 2.54, HBA 4, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: AIUAIKKIJNFGDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 559.45, ALogP 3.5, HBA 6, HBD 2, PSA 144.07, QED 0.39
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ccncc3)cc1-2)C(N)=O
InChIKey: KYJKCDSBUIENGX-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 346.39, ALogP 3.56, HBA 4, HBD 1, PSA 74.44, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccc(C#N)cc4Cl)c3)n2)CC1
InChIKey: AILLCBRMQPBNQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.94, ALogP 3.71, HBA 8, HBD 1, PSA 116.8, QED 0.54
Compound (SMILES): CNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: CEAPAZGYUVMDDO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.31, ALogP 2.07, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): COC[C@H](c1cnn2cc([C@@H](NC(=O)/C(F)=C\C3CC3)C3CCC(F)(F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
InChIKey: DXCQOGDIWJABPB-RLVXRTCBSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 588.55, ALogP 4.62, HBA 6, HBD 2, PSA 100.86, QED 0.33
Compound (SMILES): Cn1ccc(CCN(c2cc(F)c(NC(=O)c3ccnn(-c4ccc(F)cn4)c3=O)cc2F)c2cccn3nccc23)n1
InChIKey: LYOHHAARLYXZCT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.55, ALogP 4.06, HBA 10, HBD 1, PSA 115.24, QED 0.29
Compound (SMILES): Brc1c[nH]c2cc3cnccc3cc12
InChIKey: NXBHOGUUOJAZBN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 247.09, ALogP 3.48, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CCC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: CRWBZHCIJMRLBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 452.94, ALogP 4.32, HBA 6, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(C)n1
InChIKey: QIXWNWRGNUGMRT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.48, ALogP 4.58, HBA 5, HBD 1, PSA 54.19, QED 0.56
Compound (SMILES): Cc1c(Cl)cnc2sc3c(N4CC5(COC5)C4)ncnc3c12
InChIKey: CDXJNCMEYUFFBP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.82, ALogP 3.04, HBA 6, HBD 0, PSA 51.14, QED 0.69
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: SOEDYFXMMDHWHN-YVLHZVERSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 380.4, ALogP 1.35, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIKey: BPABFCYXHFZOSL-SDHOMARFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.56, ALogP 6, HBA 3, HBD 2, PSA 64.92, QED 0.4
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCc4c[nH]c5ccc(Cl)cc45)CC3)cccc12
InChIKey: INMUONCZNWFUBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.08, ALogP 6.56, HBA 3, HBD 2, PSA 68.96, QED 0.27
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(C(C)(C)N)nn3)CN2C1=O
InChIKey: DIWJBUBBVDFSOS-IEOYPHPUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1215.43
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(/C=C/C(=O)NO)cc1C(F)(F)F
InChIKey: YIOBSPOWOVDMQZ-FMVMLBDOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 17.21 nM (pChEMBL 7.760000228881836)
Descriptors: MW 369.3, ALogP 1.15, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): C#CCSc1cc(OC)c(CCN)cc1OC.Cl
InChIKey: UASYRSOFPFJSBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 251.35, ALogP 1.93, HBA 4, HBD 1, PSA 44.48, QED 0.62