lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1OCC(O)CN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: KHUCESLAHQBKOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 or CHO-K1 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 450.58, ALogP 3.13, HBA 5, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@@H](NC(=O)C(C)(F)F)C(C)C)cn1
InChIKey: GDLMXSZEDBKHNY-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 512.53, ALogP 5.48, HBA 6, HBD 1, PSA 78.27, QED 0.32
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(C#N)cc1Cl)c1cnc(C2CC2)nc1
InChIKey: VJZCEJWGTIWTDB-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.85, ALogP 4.16, HBA 5, HBD 1, PSA 87.9, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: YBGYJINSIKVFSV-GPZOHOMCSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.33
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)c1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: SSRPOOGNOBDKBD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.37, ALogP 3.62, HBA 3, HBD 2, PSA 62.71, QED 0.57
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1
InChIKey: YANMAYXRYFBUGD-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.63, ALogP 2.78, HBA 9, HBD 2, PSA 94.45, QED 0.49
Compound (SMILES): COc1cc2c(NC3CCC34CCN(C)CC4)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: FWEMDGGXZBEQDX-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 518.7, ALogP 5.96, HBA 7, HBD 1, PSA 63, QED 0.35
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
InChIKey: FBUYSZWFYRBPBV-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 = 466.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 463.54, ALogP 5.18, HBA 7, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(CCN)cc2)cc1.Cl
InChIKey: VQDWLKMKOYOBFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1Cn1cc(Cl)cc(C(N)=O)c1=N.Cl
InChIKey: SQJOZOAZZKYZCR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1A-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.25, ALogP 3.14, HBA 4, HBD 2, PSA 71.87, QED 0.84
Compound (SMILES): N#CC1CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: GWTFJTMAIBMVQU-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 = 23380 nM (pChEMBL 4.630000114440918)
Descriptors: MW 435.5, ALogP 2.81, HBA 5, HBD 0, PSA 80.54, QED 0.74
Compound (SMILES): CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1
InChIKey: MUJXZEDIWKGKQD-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 510.6, ALogP 3.78, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(c5ccc(OC)cc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: UABKCYLRNZNMSQ-RXLVGJJOSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 572.83, ALogP 8.84, HBA 4, HBD 0, PSA 52.6, QED 0.27
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
InChIKey: CPHKKAZXAJOGRP-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.51, ALogP 1.9, HBA 10, HBD 2, PSA 115.02, QED 0.54
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@H](N)CC(=O)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: DONMHBXJADCGNZ-VRCXFTSZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1927.89
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(-c3ccccc3)n2)cc1
InChIKey: RAOKFKHTIMOJKW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.4, ALogP 3.12, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cc6ccccc6s5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: PJGLVISREDIKJM-XJMRGYOESA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 567.7, ALogP 4.81, HBA 6, HBD 2, PSA 77.84, QED 0.55
Compound (SMILES): CN1[C@H](C(=O)O)[C@H](O)[C@@H]1CO
InChIKey: AYHXEENBBSMYFH-VAYJURFESA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of Canavalia ensiformis alpha-mannosidase using p-nitrophenyl-alpha-D-mannopyranoside as substrate preincubated for 1 hr followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 83780 nM (pChEMBL 4.079999923706055)
Descriptors: MW 161.16, ALogP -1.89, HBA 4, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S
InChIKey: GCRBQKXOMBELDV-GHXNOFRVSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of recombinant alpha-synuclein (unknown origin) fibril formation assessed as decrease in thioflavin T fluorescence intensity measured every 20 mins by Thioflavin T fluorescence assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 332.41, ALogP 2.84, HBA 4, HBD 2, PSA 73.4, QED 0.67
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: FHQSWODBXWTROI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 581.6, ALogP 4.8, HBA 8, HBD 3, PSA 131.54, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CCNCc1cc(OC(F)(F)F)ccc1F)cn2C
InChIKey: PFZFOYPSSMZOAZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb69-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 396.38, ALogP 4.56, HBA 4, HBD 1, PSA 35.42, QED 0.47
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: UGPDJIJFANODJH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human partial length FLT3 ITD mutant expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.54, ALogP 2.87, HBA 8, HBD 1, PSA 75, QED 0.7
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: HOXJALLOIZYNAG-KJYGRYRSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1864.28
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)S2)cc1
InChIKey: LMASTTSQUHZWAS-YPKPFQOOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.89, ALogP 2.2, HBA 6, HBD 3, PSA 130.72, QED 0.62
Compound (SMILES): CCN(C(C)=O)[C@H]1c2ccccc2N(C(=O)c2ccccc2)[C@H]2CCC[C@@H]12
InChIKey: BVMIUSZMZXBNPA-HJNYFJLDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced intracellular cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 362.47, ALogP 4.43, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CC(C)(C)[C@@H](CNS(=O)(=O)c1cccnc1)NC(=O)Nc1nc(Cl)c(Cc2ccccc2)n(CC(=O)Nc2cc(F)ccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: ULTNKFWTRDUFIT-WJOKGBTCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-1a full length NS3 protease R155K mutant preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in presence of co-factor 2K-NS4A by fluorescence assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 921.35, ALogP 5.31, HBA 11, HBD 5, PSA 227.42, QED 0.09
Compound (SMILES): CCCCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WSPCNBULOYNLKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.55, ALogP 4.01, HBA 5, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ONUUGLJKQIIBGJ-ILOBPARPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 916.06, ALogP 0.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCN1CCC(Oc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: ICBZKFXPIBGECC-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 490.59, ALogP 4.92, HBA 9, HBD 1, PSA 93.88, QED 0.39
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(C3CCCCC3)CC1)N2
InChIKey: JEMZAKZZKHRMHZ-MEMLXQNLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.55, ALogP 4.18, HBA 5, HBD 4, PSA 90.04, QED 0.61
Compound (SMILES): NCc1ccc(NC(=O)c2c([O-])ccc[n+]2Cc2nccn2Cc2ccccc2)cc1
InChIKey: DMRCMJXUFJLJKH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.48, ALogP 2.05, HBA 5, HBD 2, PSA 99.88, QED 0.45
Compound (SMILES): Cl.O=C(NCCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: NRXDAORSNRROBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(O)cc5)cnc4cn3)cc2)CC1
InChIKey: KJZWOUQMPQCYIK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 441.49, ALogP 3.07, HBA 6, HBD 1, PSA 91.04, QED 0.53
Compound (SMILES): N#CSCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CGYJDWIDGOEQQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 325.48, ALogP 4.91, HBA 4, HBD 1, PSA 48.71, QED 0.58
Compound (SMILES): O=C(CCCCCCNCc1ccccc1)NO
InChIKey: SNLPPFAZSJSJSF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 250.34, ALogP 2.23, HBA 3, HBD 3, PSA 61.36, QED 0.36
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(CO)CN3S(C)(=O)=O
InChIKey: LEGFVEQZPWXYTI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): Nc1c2c(nc3cc(Br)ccc13)CCC(C(=O)NCCc1ccccc1)C2
InChIKey: XWHXBDJVKUBUPH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 424.34, ALogP 4.04, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
InChIKey: ATAZIWXKOZRZRN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 429.4, ALogP 3.63, HBA 6, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccccc1I
InChIKey: XHZQGDGRKRIAEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.38, ALogP 3.11, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): OC1CN(C2CCN(Cc3ccccc3)CC2)CCc2ccccc21
InChIKey: JJQHQYUSNRGYRJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 336.48, ALogP 3.24, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): C[C@@H]1SC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: QVXAHGDCGJXOPS-LIRRHRJNSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.46, ALogP 4.57, HBA 3, HBD 1, PSA 41.04, QED 0.76
Compound (SMILES): COC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: WNPOXOGRLMLJCX-NTUHNPAUSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human Vgamma9 Vdelta2 T cells mixed with human K562 cells pretreated with compound for 4 hrs assessed as INF-gamma production measured after 20 hrs by ELISA
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 327.32, ALogP 2.35, HBA 5, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIKey: PCRGCILEQFHDCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha LBD (unknown origin) expressed in HEK293 cells assessed as receptor transactivation after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.39, ALogP 3.65, HBA 8, HBD 0, PSA 125.95, QED 0.18
Compound (SMILES): CCc1cc(-c2ccoc2)nc(N2CCN(C)CC2)n1
InChIKey: GOZPYYFAYISDDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in HEK293 cell membranes incubated for 1 hr
Measurement: Ki = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.35, ALogP 2.05, HBA 5, HBD 0, PSA 45.4, QED 0.86
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4c(Cl)cncc34)nn2C2CCOCC2)C1
InChIKey: QRHSMFNSBKWHNZ-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.91, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC5CC5)c(F)c4)CC3)c(C(N)=O)c2)c1
InChIKey: RLYNPAMOHZXNII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 492.55, ALogP 3.48, HBA 6, HBD 1, PSA 99.68, QED 0.52
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)cc3)n2)cc1
InChIKey: AJYBUOXOQNLPET-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.41, ALogP 3.32, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)C2)cc1
InChIKey: UUHWUZKGTKYLGH-MIWRREBKSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 525.64, ALogP 3.9, HBA 5, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(CNS(C)(=O)=O)CC2)n1
InChIKey: YHLKSPPWAFZVNS-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.61, ALogP 1.76, HBA 11, HBD 1, PSA 127.6, QED 0.44
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccccc4Br)cc3)ccc12.[Br-]
InChIKey: HGSMDYBCEIXINY-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 437.31, ALogP 4.78, HBA 3, HBD 0, PSA 43.32, QED 0.33
Compound (SMILES): Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C([C@H]1CC[C@H](C)CC1)NC2=O
InChIKey: PNTBFOBXKXSPLI-IRJFHVNHSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of 125I-PTH (1 to 15 residues) from human PTHR1 expressed in African green monkey COS7 cell membranes at 300 uM after 90 mins by gamma counting analysis
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 517.7, ALogP 2.88, HBA 5, HBD 2, PSA 125.17, QED 0.6
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3ccc(Br)cn23)cc1
InChIKey: PUSUWSQYMQZASP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18506
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta2delta expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 470.39, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1Cl)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: JLGSTYJZLURPGJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.9, ALogP 3.61, HBA 6, HBD 1, PSA 82.91, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)C(C)C2C)cc1
InChIKey: YXJZPQYMJBFFET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 2712 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.51, ALogP 2.81, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2OC)oc2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIKey: QOCUMWSHKSTIDA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 460.53, ALogP 4.27, HBA 5, HBD 1, PSA 88.85, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2COC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MIDCBJMXHQZYDG-BDVREWPYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at vasopressin 1a receptor (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 823.01, ALogP -1.03, HBA 12, HBD 8, PSA 281.45, QED 0.12
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4cnc(N)nc4C)cc(Cl)cc32)cc(C)c1F
InChIKey: VZTYVJMJFGDEBA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells expressing wild type KRAS assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 492, ALogP 4.25, HBA 7, HBD 2, PSA 84.89, QED 0.44
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cnc(C)cn3)ccc2N1C(C)=O
InChIKey: ZMMRLWSKMGPWLJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.5, ALogP 4.6, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccc(OC)cc4)C3)cc2)ccn1
InChIKey: AWMXNRTWEPBRNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 3.68, HBA 6, HBD 2, PSA 84.84, QED 0.66
Compound (SMILES): O=C(NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC(CO)(CO)CO
InChIKey: LTHUZQHBLGWNLQ-NDEPHWFRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 666.67, ALogP 3.22, HBA 8, HBD 5, PSA 128.61, QED 0.21
Compound (SMILES): CCNCCc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: PYXDWIWBQXUGPX-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 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 522.57, ALogP 5.56, HBA 5, HBD 2, PSA 68.18, QED 0.25
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccncc1
InChIKey: PVHPZPKHRNPXOT-VOTSOKGWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCCC(=O)Nc5ccccc5N)ccc34)n2)cn1
InChIKey: QAGVTWHQXWRSFS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 567.65, ALogP 4.43, HBA 10, HBD 2, PSA 139.18, QED 0.16
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(c5ccc(C#N)cc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YAEZMIRHJORXGA-RXLVGJJOSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 567.81, ALogP 8.71, HBA 4, HBD 0, PSA 67.16, QED 0.26
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
InChIKey: DXOUQSZKEPSXBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 571.71, ALogP 4.79, HBA 10, HBD 3, PSA 105.57, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(-c2cccc(-n3ncc4cc(C5CC5)ccc4c3=O)c2CO)n1
InChIKey: JXISBKASJGNSFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 562.63, ALogP 3.77, HBA 11, HBD 3, PSA 144.31, QED 0.27
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(F)(c4ccccn4)C3)c(N)c2c1C
InChIKey: SEMYSGKNTPMQMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.41, ALogP 2.61, HBA 6, HBD 1, PSA 85, QED 0.76
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)c(F)c4)ccc3OCC)nc12
InChIKey: AFSIULIFJJDVHG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.51, ALogP 3.52, HBA 7, HBD 3, PSA 122.13, QED 0.26
Compound (SMILES): O=S(=O)(Oc1ccccc1C(F)(F)F)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: XCMVNCXQVSNEQV-AATRIKPKSA-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 = 722.81 nM (pChEMBL 6.139999866485596)
Descriptors: MW 622.62, ALogP 6.85, HBA 7, HBD 3, PSA 113.29, QED 0.15
Compound (SMILES): COC1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: IOZVAZDEWBYBFU-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 388.41, ALogP 3.07, HBA 4, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1ccccc1
InChIKey: WRIDONKDXGWJHG-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.27, ALogP 3.71, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UVEWXKOJMYQFGE-MLBLPCAVSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1662.01
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)N(C)C(=O)CN3S(C)(=O)=O
InChIKey: SACSPYSBNKVOBE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.5, ALogP 2.9, HBA 5, HBD 1, PSA 99.93, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3cccnc3)cc2)no1
InChIKey: KOGNICNIYSBIDZ-HSZRJFAPSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.96, ALogP 4.49, HBA 6, HBD 2, PSA 117.43, QED 0.39
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HHXOZCGECKUWEO-LHEWISCISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 688.86, ALogP 5.93, HBA 9, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): c1cc(CC2CCC2)c2c(n1)N1CCNCC1CC2
InChIKey: WDUJNEUBVHIQQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 257.38, ALogP 2.15, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): Cl.FCCOc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1
InChIKey: BDYZMACPOPKJEW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 355.5, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(Cc2ccccc2)c(-c2ccccc2)c1C(F)F
InChIKey: QKTMLCGPKFUYDS-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 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.48, ALogP 6.41, HBA 4, HBD 1, PSA 56.15, QED 0.26
Compound (SMILES): O=C(c1cnc2ccccc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIKey: RMNIXMGIGFKMEV-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.54, ALogP 2.27, HBA 6, HBD 0, PSA 75.21, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1C
InChIKey: LLTSNWMQBSNMLG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.41, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccccc4)ccc2C)C3)cn1
InChIKey: LQCJJMNBYLPSCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 479.54, ALogP 5.06, HBA 6, HBD 2, PSA 103.35, QED 0.41
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ncc(Cl)cc4F)C3)ccc2n1
InChIKey: RAOGDYGLXIJYTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.84, ALogP 3.66, HBA 4, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: RPBPANCRQFSQRK-RYWOMTJGSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 820.09, ALogP 0.64, HBA 9, HBD 6, PSA 232.45, QED 0.1
Compound (SMILES): COc1ccc([C@@H](Oc2ccc(C#N)cc2Cl)[C@H](C)NC(=O)C(C)(F)F)cn1
InChIKey: KODYLAKFCAZWNX-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 409.82, ALogP 3.9, HBA 5, HBD 1, PSA 84.24, QED 0.75
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)Nc1nncs1
InChIKey: VZANPRWREWRZMY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 616.56, ALogP 4.69, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)C1=O
InChIKey: QRHDTFFVGFIUKH-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 375.39, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.63
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: QQUHYDVWIHRQBS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 276.37, ALogP 2.36, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(-c4ncc[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIKey: DQOFLXZWNXCCMA-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 425.49, ALogP 4.73, HBA 4, HBD 1, PSA 79.2, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3C(CCC(=O)O)C(=O)O)cc2)cc1
InChIKey: KSEPBMMZVPGILK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.5, ALogP 5.55, HBA 4, HBD 2, PSA 83.83, QED 0.47
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(C3=CC=NCC3=O)nc2c1
InChIKey: FJQCAHARIQUXOF-NSHDSACASA-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 444.27, ALogP 4.58, HBA 6, HBD 1, PSA 93.79, QED 0.62
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC(F)(F)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: COHDMCSSLIIGPQ-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 446.47, ALogP 3.3, HBA 4, HBD 0, PSA 56.75, QED 0.73