lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3scnc3c2)cnc1N
InChIKey: NXXBDYHMHHINFC-YVEFUNNKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.52, ALogP 3.52, HBA 6, HBD 2, PSA 101.21, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C2CCCCC2)nn1)B(O)O
InChIKey: RIVIFLZKWVUDSY-HNNXBMFYSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 319.21
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
InChIKey: IDNFFZUHFOQNRQ-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 454.54, ALogP 3.96, HBA 8, HBD 2, PSA 108.82, QED 0.45
Compound (SMILES): CCCCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2CC(=O)O)cc1
InChIKey: ZAHZHUSIOKPGKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 381.43, ALogP 4.82, HBA 5, HBD 1, PSA 81.79, QED 0.54
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)c(Cl)c1
InChIKey: KMVBIPSQSSTTCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 544, ALogP 3.56, HBA 8, HBD 2, PSA 105.04, QED 0.47
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2CC[C@@H](O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: VDCNFERBIYMCRT-SJORKVTESA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 456.83, ALogP 3.68, HBA 5, HBD 1, PSA 80.46, QED 0.71
Compound (SMILES): O=C1C(c2cc(-c3ccc(Cl)cc3)no2)=CS(=O)(=O)c2ccccc21
InChIKey: PZHRBJALLAOFPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 38280 nM (pChEMBL 4.420000076293945)
Descriptors: MW 371.8, ALogP 4.01, HBA 5, HBD 0, PSA 77.24, QED 0.68
Compound (SMILES): Cc1onc(-c2ccc(Oc3ccccc3)cc2)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: MOZRPYMSZSJMMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 419.48, ALogP 7.9, HBA 4, HBD 0, PSA 44.49, QED 0.28
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CNC1
InChIKey: GLOFAMHSVMGLKL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 435.58, ALogP 3.81, HBA 8, HBD 3, PSA 88.4, QED 0.54
Compound (SMILES): C[C@@H](n1ncc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PLRIVCSVQZDBGC-MPBGBICISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]21
InChIKey: YMOPRQMXQVOCDN-WSHBUQBJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 556.49, ALogP 3.82, HBA 4, HBD 2, PSA 95.58, QED 0.48
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccc6[nH]ccc6c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LZISOVVRCWGXJQ-MRNHVLJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 615.77, ALogP 6.82, HBA 5, HBD 2, PSA 75.82, QED 0.24
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)F
InChIKey: NTMQDWOMOBXKCQ-UKSUMOQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at wildtype Estrogen receptor (unknown origin) transfected in SK-BR-3 cells co-transfected with estrogen receptor element incubated for 24 hrs in presence of beta-estradiol by Dual-Glo reporter gene assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 687.64, ALogP 7.13, HBA 4, HBD 1, PSA 54.56, QED 0.17
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-UWUNEBHHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(F)c1
InChIKey: XZJTXLBTECDTKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.74
Compound (SMILES): OCC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: UUBWUVRUWLCZIU-IMVGXKCNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 424.93, ALogP 4.13, HBA 6, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCN)C2)c(OC(F)F)n1
InChIKey: ZRBJBOWJTUPIJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 418.49, ALogP 3.27, HBA 5, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): CN(CCc1cccnc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: XPTUUTSFMHAOPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.5, ALogP 3.93, HBA 6, HBD 1, PSA 75.8, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIKey: HSLWYKOYZUIXSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 449.56, ALogP 3.15, HBA 4, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): CC(C)[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FIGSRWGVFPFSKA-XZOQPEGZSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.99, ALogP 4.67, HBA 4, HBD 0, PSA 28.6, QED 0.71
Compound (SMILES): Cc1cccc(-c2ncncc2C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c1
InChIKey: RNTJSBLRSNYOCE-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.51, ALogP 3.88, HBA 6, HBD 0, PSA 76.8, QED 0.49
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(NC(=N)N)cc2)NC1=O
InChIKey: JWRMFNBMGCPGRS-CKWFMCAISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 659.88, ALogP 4.23, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): O=C1[C@H](c2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: GIFICQJBRKTWAA-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: SSRMKEPFFMWMTN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 16.12 nM (pChEMBL 7.789999961853027)
Descriptors: MW 491.6, ALogP 6.25, HBA 5, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCCC3)nn12)c1ccc2ccccc2c1
InChIKey: KDMDXEONQUZTMX-GOSISDBHSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.61, ALogP 4.31, HBA 7, HBD 2, PSA 104.68, QED 0.44
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: PNZTVZZDUIOMNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.63, ALogP 7.81, HBA 6, HBD 2, PSA 89.55, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: UBFAJFSUYSRACR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 573.48, ALogP 3.54, HBA 6, HBD 2, PSA 144.07, QED 0.36
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccc(Cl)cc4)cc13)CCCCC2
InChIKey: KORNXNRKSYGQII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 338.84, ALogP 5.53, HBA 3, HBD 1, PSA 48.14, QED 0.62
Compound (SMILES): Cc1cccc(CC2(C(=O)N[C@@H]3CCN(C)C3)CC2)c1
InChIKey: YANVXLKZDCQEBM-OAHLLOKOSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 272.39, ALogP 2.14, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: JBGQCEANEMDCFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.96, ALogP 2.48, HBA 5, HBD 3, PSA 110.52, QED 0.47
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: KYWJKSPALVBQAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 259.3, ALogP 2.26, HBA 3, HBD 2, PSA 62.32, QED 0.87
Compound (SMILES): FC[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: LMPMIUFHDQUNNG-GPMSIDNRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 426.92, ALogP 5.11, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: SGRDUJNYDROTIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.44, ALogP 2.16, HBA 7, HBD 2, PSA 119.39, QED 0.56
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncc(Cl)c3C2)c2nc(C)c(C)nc21
InChIKey: RCZSZJJTBZOSDT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.95, ALogP 3.45, HBA 8, HBD 2, PSA 115.09, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)CNC2=O
InChIKey: WLYIDVRUQGGLFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.56, ALogP 2.1, HBA 9, HBD 3, PSA 133.84, QED 0.47
Compound (SMILES): COc1cccc2sc(-c3cc(C)cc4nc(OC(F)F)cnc34)nc12
InChIKey: DKNSOEOLKOLDKK-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.38, ALogP 4.82, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): O=C(NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1)Oc1ccccc1
InChIKey: GWDWABYXIOMWCC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 417.3, ALogP 4.88, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1ccnn1C)NC(=O)C2=C(C)C
InChIKey: VPNVCLHAUOIPEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.51, ALogP 3.64, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): COc1ccc(CC(O)CN2CCCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: DKNRGLKLBAIYLH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 526.69, ALogP 5.41, HBA 5, HBD 1, PSA 35.94, QED 0.36
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC(CC#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: XBUWVXMAWVXPJO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition by Candidate Inhibitors (Low): Fluorescently-labeled inhibitor probe was synthesized and tagged with BODIPY FL (Example 46). Cbl-b displacement assays were performed in a 384-well plate at room temperature in a 10 μL reaction volume by pre-incubating 0.125 nM Cbl-b in an assay buffer containing 20 mM HEPES pH 7.5, 150 mM NaCl, 0.01% Triton X-100, 0.01% BSA, and 0.5 mM TCEP in the presence of a candidate compound in 1% DMSO (final concentration) for 1 hour. After incubation in the presence of the candidate compound, the plate was incubated for an additional 1 hour in the presence of an approximate EC40 binding saturation consisting of 150 nM fluorescently-labeled inhibitor probe and 2 nM Streptavidin-Terbium (Cisbio) (final concentrations). Following the 1 hour incubation, the plates were read for TR-FRET signal at 520/620 nM using an Envision plate reader (Perkin Elmer). The presence of a TR-FRET signal indicated that the probe was not displaced from Cbl-b by the compound candidate. The absence of a FRET signal indicated that the probe was displaced from Cbl-b by the compound candidate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.61, ALogP 4.63, HBA 7, HBD 0, PSA 87.28, QED 0.42
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCNC[C@H]2Cc2cccc(-n3nccn3)c2)c1
InChIKey: SSBGDZDWZASOAJ-HXUWFJFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.5, ALogP 1.81, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CC[C@H](F)C5)nc4)cc3c21
InChIKey: XLPVOXIJSJCXCX-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.56, ALogP 4.34, HBA 7, HBD 0, PSA 65.18, QED 0.38
Compound (SMILES): COc1c(F)cc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCCN(C)C2=O
InChIKey: VBWNTPWHUSPOGJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 413.38, ALogP 3.66, HBA 6, HBD 2, PSA 79.38, QED 0.7
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)C4CC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ZWBSNPBZZCTGRR-FBPOBTEMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.7, ALogP 5.44, HBA 5, HBD 1, PSA 60.03, QED 0.51
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: ZXXFGNYOXQAAKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 626.16, ALogP 5.81, HBA 10, HBD 2, PSA 120.42, QED 0.19
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCC(F)CC5)nc4)cc3c21
InChIKey: QKOHIWSFXOZYFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.58, ALogP 4.73, HBA 7, HBD 0, PSA 65.18, QED 0.36
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: IHLMEEINVSWSRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.66, ALogP 6.97, HBA 7, HBD 2, PSA 102.44, QED 0.2
Compound (SMILES): COc1ncc(-c2cc(OCCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FAHHXCWHXGBIOW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 726.76, ALogP 6.77, HBA 10, HBD 3, PSA 167.65, QED 0.09
Compound (SMILES): Cc1ccccc1C(=O)c1cn(-c2ccc(C(=O)O)s2)c2ccccc12
InChIKey: HTYHUPHJFLUFCB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 361.42, ALogP 4.93, HBA 4, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): CN1CCC(n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C(F)(F)F)cn2)CC1
InChIKey: RMCUBSCEQXEGSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of N-terminal GST-tagged full length human CDK1 (1 to 297 residues)/human Cyclin B1 (1 to 433 residues) expressed in baculovirus infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 487.55, ALogP 2.46, HBA 8, HBD 1, PSA 96.25, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCC(=O)c3ccc[nH]3)cc2)C(=O)N1
InChIKey: BZDZNQNMGZYMRJ-HNQUOIGGSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidation using IsdA64-323 as substrate preincubated for 20 mins followed by substrate addition and measured after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 365.35, ALogP 1.58, HBA 5, HBD 3, PSA 117.36, QED 0.41
Compound (SMILES): CN1CCC(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)CC1
InChIKey: ODEWBEJBFOOPCV-SKUGRUHMSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 499.58, ALogP 4.72, HBA 6, HBD 0, PSA 55.95, QED 0.51
Compound (SMILES): C[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: YITALWDHOXWJDL-OAHLLOKOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 365.44, ALogP 5.35, HBA 4, HBD 2, PSA 66.49, QED 0.45
Compound (SMILES): O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1)C1CC1
InChIKey: PDROPNZHUKFOHR-MAODMQOUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 478, ALogP 4.41, HBA 6, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(OCCCCNC(=O)CC(C)C)c1nnc(C)n12
InChIKey: LCUOZFOEPHPCQV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.47, ALogP 2.92, HBA 7, HBD 1, PSA 90.64, QED 0.57
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2c(N3CCOCC3)cc(OC)c(CC(=O)O)c2n1
InChIKey: MMPAUEYGBUIXOO-FZEVHQGJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 667.67, ALogP 2.79, HBA 12, HBD 1, PSA 183.34, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: LLSZYTBYBRWNMQ-YTSIGKGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 756.86, ALogP -0.6, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCNCC1
InChIKey: VZQDFIKUYBSQRQ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): Cc1ccccc1-c1c[nH]c2ccnc(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)c2c1=O
InChIKey: DPQDTNJCCOFBNQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 576.63, ALogP 7.27, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCOc2ccccc2CN3)CCNCC1
InChIKey: DFCOQRZKYSNBAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.6, ALogP 4.2, HBA 8, HBD 3, PSA 88.4, QED 0.51
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(CC(=O)C3CCN(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
InChIKey: DORFHNBANBXCGZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MAT1 (unknown origin)
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 854.02, ALogP 3.82, HBA 15, HBD 3, PSA 211.6, QED 0.08
Compound (SMILES): Cc1cccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)c1.Cl
InChIKey: ZUZZWLICYVMBDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.37, ALogP 4.41, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc(C(F)(F)F)ccc3=O)c2)C[C@H](C)C1
InChIKey: PPVBHUNPBVQSGR-XVDXERDNSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 388.39, ALogP 3.7, HBA 5, HBD 0, PSA 52.71, QED 0.69
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: BGEXLIKASJWVDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.45, ALogP 8.65, HBA 6, HBD 2, PSA 102.69, QED 0.18
Compound (SMILES): CN1CCC[C@@H](NC(=O)Cn2nc(C(C)(C)O)n3c(cc4sc(Cl)cc43)c2=O)C1
InChIKey: AXAOJXUYQVCGBD-LLVKDONJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 437.95, ALogP 1.8, HBA 8, HBD 2, PSA 91.87, QED 0.65
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCc3ccccc32)n1
InChIKey: LJSYJHMUMOFQFD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 333.78, ALogP 3.07, HBA 5, HBD 1, PSA 75.55, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(NC)c1
InChIKey: SVTYEIYBHHWMJJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of KV1.5 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 383.49, ALogP 4.21, HBA 4, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIKey: IXLJESUFUWFCPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 265.26, ALogP 2.1, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccccn1)NC2(C)C
InChIKey: UDENIWWLBCLYEM-UMVBOHGHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 242.37, ALogP 3.48, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1cccc(Nc2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1C(=O)O
InChIKey: UFTRHJQQUVYLPC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP3 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 15.37 nM (pChEMBL 7.809999942779541)
Descriptors: MW 379.84, ALogP 5.69, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: WEABYIRGFHCTJN-STQMWFEESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 434.4, ALogP 1.37, HBA 7, HBD 2, PSA 142.2, QED 0.46
Compound (SMILES): O=C1N(Cc2ccccc2C(F)(F)F)c2ccccc2CN1C1CCN(c2c(F)cccc2F)CC1
InChIKey: OQQTYPFJRNAVCU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 501.5, ALogP 6.59, HBA 2, HBD 0, PSA 26.79, QED 0.38
Compound (SMILES): COc1cc([S+]([O-])C(F)F)c(OC)cc1CCN.Cl
InChIKey: RWURGGHAYKQBKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 279.31, ALogP 1.54, HBA 4, HBD 1, PSA 67.54, QED 0.8
Compound (SMILES): COc1ccc2oc(-c3cc(C)cc4nc(OC(F)F)cnc34)cc2c1
InChIKey: VZUDLUHFNNHDPL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.33, ALogP 4.96, HBA 5, HBD 0, PSA 57.38, QED 0.52
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: ZXEQCKBGJMQEGA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.63, ALogP 6.72, HBA 7, HBD 2, PSA 102.44, QED 0.21
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: PCAVABCLYBQWCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 273.26, ALogP 2.85, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nc(C(F)(F)F)cc3C2)c2nc(C)c(C)nc21
InChIKey: NQIJULZDBKKMDV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.5, ALogP 3.81, HBA 8, HBD 2, PSA 115.09, QED 0.43
Compound (SMILES): O=C(N[C@@H](CC1CCC1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: UVLKARGEFJPHRI-AWEZNQCLSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 320.2
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-ZJUUUORDSA-N
Target: Hypoxanthine-guanine-xanthine phosphoribosyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate FCR-3 / Gambia)
UniProt: P20035
Assay: Inhibition of Plasmodium falciparum HGXPRT by spectrophotometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(S(C)(=O)=O)cc34)nn2)nc(N)n1
InChIKey: ATVSLTUIQLERFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 484.55, ALogP 3.1, HBA 9, HBD 2, PSA 156.23, QED 0.39
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccnc1
InChIKey: MOQOMPILSRDJQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 442.48, ALogP 1.49, HBA 9, HBD 3, PSA 171.95, QED 0.38
Compound (SMILES): O=C(NCC(F)(F)F)c1cnc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)s1
InChIKey: IAGJFGWDXOPABW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.39, ALogP 4.78, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CN1CCN(C(C(=O)NCc2ccccc2)c2ccc(C#N)cc2)CC1
InChIKey: JWNAFJSECNVHJU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 348.45, ALogP 2.16, HBA 4, HBD 1, PSA 59.37, QED 0.9
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QHXULIILOQCKTQ-NDWCYBODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-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 = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1162.41
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1c(C)noc1C)NC(=O)C2=C(C)C
InChIKey: HIPCCCCWSOEMQQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.52, ALogP 4.51, HBA 6, HBD 2, PSA 110.53, QED 0.55
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)CNC(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](NC(=O)N(Cc4ccc(-c5cn[nH]c5)cc4)C4CC4)C3)c2)C1
InChIKey: PPEKMIKATKFMDI-PPTMTGTBSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 670.86, ALogP 3.86, HBA 7, HBD 3, PSA 126.14, QED 0.27
Compound (SMILES): O=c1cc(O)cc(CCc2ccc(-c3ccccc3)cc2)[nH]1
InChIKey: ZYJLLNHLZOBSAJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 291.35, ALogP 3.53, HBA 2, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: TZVABTORJKXCKT-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIKey: QUGYBMVADCFZAL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.48, ALogP 3.61, HBA 5, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc4c(c3)COC4=O)cc2)nc(N2CCOCC2)n1
InChIKey: DUVPEHGLMDEEMV-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 531.57, ALogP 2.91, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(C(F)(F)F)cc2)c(O)cc1O
InChIKey: ZJAJASZGTSVZRW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 362.35, ALogP 5.09, HBA 4, HBD 2, PSA 58.28, QED 0.68
Compound (SMILES): CS(=O)(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: GTCQWMNORLFPSL-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 373.41, ALogP 0.54, HBA 6, HBD 1, PSA 88.18, QED 0.81
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2F)c1Cl
InChIKey: FFIMMKUMKHSHAC-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 442.88, ALogP 3.76, HBA 6, HBD 2, PSA 93.09, QED 0.61
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)N1CC[C@@H]1c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: MYGHVYLHBGINFY-LWYYNNOASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 2.16, HBA 4, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)N(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C[C@@H]21
InChIKey: TVPPNQXVIFIFFS-MUTMVCIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 557.48, ALogP 4.42, HBA 4, HBD 2, PSA 98.82, QED 0.49
Compound (SMILES): COCCCOc1cc2c(nc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: UZKFYFNINMJEGT-HNNXBMFYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Reversible inhibition of CYP2B6 in human liver microsomes using bupropion as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.45, ALogP 2.79, HBA 7, HBD 1, PSA 99.88, QED 0.68
Compound (SMILES): O=C(c1ccccc1-c1ncccn1)N1CCC[C@H]1Cc1cccc(-n2nccn2)c1
InChIKey: AFXBOTJWXUOBKK-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.48, ALogP 3.57, HBA 6, HBD 0, PSA 76.8, QED 0.5