lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4ccc5nc6c(c(N)c5c4)CCCC6)CC3)c2c1
InChIKey: DVSJIESAFIHOIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 1563.21 nM (pChEMBL 5.809999942779541)
Descriptors: MW 492.63, ALogP 4.83, HBA 6, HBD 2, PSA 102.04, QED 0.37
Compound (SMILES): COc1ccc(C(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: RBRBGHDAPPUJII-UHFFFAOYSA-N
Target: Superoxide dismutase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DCQ3
Assay: Inhibition of Trypanosoma cruzi MHOM/Pe/2011/Arequipa DTU 5 epimastigotes Fe-SOD by UV-Visible spectrophotometric method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.87, ALogP 3.74, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C2CCCCC2)cc1
InChIKey: JUMAIQZRLXYAQF-LJQANCHMSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC as substrate preincubated for 24 hrs followed by doxycycline induction for 24 hrs and subsequent addition of substrate by fluorescence assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 482.53, ALogP 3.86, HBA 4, HBD 4, PSA 125.14, QED 0.35
Compound (SMILES): C[C@@H]1Oc2ccc(Nc3ncnc4c3oc3ccccc34)cc2NC1=O
InChIKey: DKRKGVPEEBGRFA-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.35, ALogP 3.84, HBA 6, HBD 2, PSA 89.28, QED 0.57
Compound (SMILES): COc1ccccc1C(C)n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: XYTMRDRBLGUEDP-VYIIXAMBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 404.47, ALogP 1.62, HBA 7, HBD 4, PSA 130.4, QED 0.37
Compound (SMILES): Cc1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1
InChIKey: ZRWWXYPLGSDQJG-GOSISDBHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 translation in human THP-1 cells by AlphaLISA assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.9, ALogP 3.9, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): CN(C)CCN(C)c1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: HKTZXBYEGIFWTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 439.49, ALogP 5.31, HBA 4, HBD 1, PSA 48.05, QED 0.44
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: RNLUGOUUDNQOGZ-PTXOJBNSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 501.62, ALogP 5.4, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(Nc3ccc4c(cnn4C)c3)nc12
InChIKey: JOBYUGHYDPKIRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.41, ALogP 4.47, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3cnccn3)nc12
InChIKey: CMLKEDYTLQARSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.43, ALogP 2.8, HBA 9, HBD 2, PSA 102.5, QED 0.59
Compound (SMILES): CCC(=O)[Se]CC(Cc1cnc(N)c(Cl)c1)C(=O)O
InChIKey: DMSZKGIZIIXNLW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreas carboxypeptidase B after 10 mins in absence of DTT
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.68
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCCCC3c3ccccc3)c2)cc1
InChIKey: IFAWVZNLAOTEPS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.48, ALogP 4.95, HBA 3, HBD 1, PSA 72.63, QED 0.66
Compound (SMILES): Cc1ccc(OCCN2CCOCC2)cc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: YITXQMHAQVCANR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 456.55, ALogP 4.02, HBA 5, HBD 2, PSA 93.47, QED 0.44
Compound (SMILES): CN(C)C(=O)CCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIKey: GPXBNINJCMZSDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 415.54, ALogP 5.11, HBA 4, HBD 1, PSA 66.81, QED 0.49
Compound (SMILES): CCCN(CCC)c1nc(N2CCN(C(=O)c3ccco3)[C@H]3CCCC[C@H]32)nc2cc(OC)c(OC)cc12
InChIKey: PGMSQKAWALUURX-XZOQPEGZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 521.66, ALogP 5.14, HBA 8, HBD 0, PSA 84.17, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)cc1
InChIKey: UAJIBHYIOKBSNN-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 598.71, ALogP -1.04, HBA 8, HBD 9, PSA 247.77, QED 0.06
Compound (SMILES): CCOc1cccc(-c2nc(SCC(=O)Nc3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)[nH]c(=O)c2C#N)c1
InChIKey: RIMCGTVMTSKNSJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 573.49, ALogP 5.45, HBA 9, HBD 3, PSA 146.78, QED 0.14
Compound (SMILES): CCC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl
InChIKey: AOJQJPYPIMFMRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) by LanthaScreen assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 416.87, ALogP 3.86, HBA 8, HBD 2, PSA 103.19, QED 0.55
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: SBVYMRHWMXFWCM-BHBSRLOASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 714.8, ALogP 2.27, HBA 9, HBD 2, PSA 137.95, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc4ccccc4c3)nn2)cc1O
InChIKey: STDWNMOMSHIDSO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 608.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.4, ALogP 2.06, HBA 7, HBD 3, PSA 130.23, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)c(F)c3)o2)cc1
InChIKey: JHTFJHHUVZQQDT-QHCPKHFHSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Binding affinity to Candida albicans CYP51 by spectral titration method
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 590.36, ALogP 7.24, HBA 6, HBD 1, PSA 85.84, QED 0.2
Compound (SMILES): CCS(=O)(=O)N(C)C1CCN(C2CCN(C(=O)c3ncnc(NCc4ccc(Cl)c(Cl)c4)c3C)CC2)CC1
InChIKey: KYPXQGSQGVCISK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 583.59, ALogP 4.05, HBA 7, HBD 1, PSA 98.74, QED 0.5
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)cc1
InChIKey: MYHOTBKFKNEQAJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): COc1cc2ncnc(NC(C)Cc3cc(C)n[nH]3)c2cc1OC
InChIKey: XORZDVZCFHDTKY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length recombinant human PDE1B1 using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): [Br-].[Br-].c1cc(OCCOc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIKey: WYOWDRJSHCVVFN-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 536.72, ALogP 5.02, HBA 4, HBD 0, PSA 32.7, QED 0.2
Compound (SMILES): CC1=C(CSC(=S)NN2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: DLVAWZMYQFVHSF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.5, ALogP 3.39, HBA 5, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccc3)cc2)c2ccccc2O1
InChIKey: KAJCCTGRDKNSOB-SJCMYZFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.54, ALogP 3.66, HBA 5, HBD 2, PSA 66.73, QED 0.65
Compound (SMILES): CC(C)c1cc(NCC2CC2)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: ILMKSEBSRHSGBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.53, ALogP 3.98, HBA 4, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): COc1ccccc1CN1CCN(C(=S)Nc2cc(C)cc(C)n2)CC1
InChIKey: QBJKQZKFUKRAAV-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.52, ALogP 3.22, HBA 4, HBD 1, PSA 40.63, QED 0.83
Compound (SMILES): S=C(NCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: BRDDRYSQCPAUGP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 122.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 474.78, ALogP 4.63, HBA 2, HBD 4, PSA 48.12, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Oc1cccc2ccccc12)B(O)O
InChIKey: JLDRHTLSTJDTQN-GOTSBHOMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 405.3
Compound (SMILES): COCCCOc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIKey: YIIUYJDPMKOTIL-RTWAWAEBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 519.69, ALogP 2.12, HBA 8, HBD 1, PSA 106.12, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(c2ncccc2Cl)CC1
InChIKey: FKJPYKTYWQDOFI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.25, ALogP 4.24, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): Oc1ccccc1-c1nnc(-c2ccc(C(c3c[nH]c4ccc(Cl)cc34)c3c[nH]c4ccc(Cl)cc34)cc2)o1
InChIKey: SLNBYUHRROGQLQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 551.43, ALogP 8.56, HBA 4, HBD 3, PSA 90.73, QED 0.2
Compound (SMILES): CC1CCN(CCCCCOc2cccc3ccccc23)CC1
InChIKey: JMUCLDDBWGLNPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 311.47, ALogP 5.12, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O
InChIKey: CGBDFTCMKGDULZ-PRJMTVGKSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0397 nM (pChEMBL 10.399999618530273)
Descriptors: MW 4591.3
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCc2ccccc21)[C@@H](C)CC
InChIKey: JSAPFBCRNWYBJJ-UCARXCGCSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 627.83, ALogP 4.23, HBA 5, HBD 5, PSA 142.42, QED 0.15
Compound (SMILES): COc1cccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1
InChIKey: JBIVYAVPVYCGAE-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 390.44, ALogP 1.05, HBA 7, HBD 4, PSA 130.4, QED 0.37
Compound (SMILES): C[C@@H]1CCCN1Cc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)CC3)ccc1-c1ccccc1.Cl
InChIKey: AYNMAXVDLFXDJO-VEIFNGETSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 453.59, ALogP 5.5, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): COC1COCCC1NC1CCN(C(=O)c2ncnc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIKey: NYGXBUQUFALXSG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity to human CCR2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.42, ALogP 3.83, HBA 7, HBD 2, PSA 88.61, QED 0.63
Compound (SMILES): c1cc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1CN1CCOCC1
InChIKey: FVBMLPSUVONWLN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 4 to 40 mins in presence of NADPH by LCMS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.6, ALogP 4.94, HBA 6, HBD 0, PSA 49.39, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: KYFGOKXCYDJEJH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 435.48, ALogP 3.36, HBA 7, HBD 2, PSA 90.16, QED 0.29
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1O
InChIKey: ITOHCVOMZJCQTB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 759.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 421.34, ALogP 1.93, HBA 7, HBD 3, PSA 130.23, QED 0.55
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCCN1CCNCC1
InChIKey: KMMKRLQLVGODOG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.65, ALogP 2.64, HBA 7, HBD 3, PSA 75.61, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(N)=O
InChIKey: FTVVUDOEAAUYRK-ZRBLBEILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 586.67, ALogP -0.9, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): N#Cc1c(-c2cccc(OC(F)(F)F)c2)nc(SC(C(N)=O)c2nc(-c3ccccc3)cs2)[nH]c1=O
InChIKey: RSEMEVAKLMUFHR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE1 (unknown origin) by SPR method
Measurement: Kd = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 529.53, ALogP 4.65, HBA 8, HBD 2, PSA 134.75, QED 0.26
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: YSXOSCYMSSJZRP-POHAHGRESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CC(C)c1cc(NCCO)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: AIJUUVJUBFKTEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 2.56, HBA 5, HBD 3, PSA 87.14, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
InChIKey: UORCJWZSTRCAFR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 6.44, HBA 3, HBD 2, PSA 81, QED 0.36
Compound (SMILES): COc1ccc(C(C)(C)c2cnc(SCCOCc3ccc(C4CCOC4)cc3)n2-c2ccc(F)cc2)cc1OC
InChIKey: RKUCLYHCRLKRLT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHOK1 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 576.73, ALogP 7.17, HBA 7, HBD 0, PSA 54.74, QED 0.13
Compound (SMILES): CC(=O)N(c1ccc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc1F)S(C)(=O)=O
InChIKey: NIYNUUZROSTMEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.6, ALogP 4.21, HBA 6, HBD 1, PSA 99.68, QED 0.51
Compound (SMILES): OC(/C=C/c1ccccc1)CN(Cc1ccccc1)Cc1ccccc1
InChIKey: NIRRKVRFGCIZQM-WUKNDPDISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 343.47, ALogP 4.76, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccccc3F)CC2)ccc2c(C)cc(=O)oc12
InChIKey: LOFAADDTEICLPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as inhibition of serotonin-induced calcium mobilization preincubated for 25 mins followed by serotonin induction measured for 30 secs by aequorin-derived luminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.53, ALogP 4.42, HBA 6, HBD 0, PSA 62.99, QED 0.29
Compound (SMILES): CC#C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: VQRZFVYMDCOFGZ-LUTQBAROSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 540.18, ALogP -1.81, HBA 12, HBD 7, PSA 264.37, QED 0.14
Compound (SMILES): Cc1c(F)cccc1NCc1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: RENMFICGXZWWQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 466.56, ALogP 2.82, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): Cl.O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccc(-c2ccccc2)c(CN2CCCCC2)c1
InChIKey: WREOGMTUCQYWCH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 427.5, ALogP 5.03, HBA 4, HBD 2, PSA 78.34, QED 0.47
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)COC(CF)(CF)C(N)=N2)c1
InChIKey: NAKZTXHQHCNVHW-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.42, ALogP 2.93, HBA 6, HBD 2, PSA 113.39, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(NO)=C(C(=O)c3ccc(OC)cc3)C2c2ccccc2)cc1
InChIKey: OJQAQTJFYFNSMI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 472.5, ALogP 4.08, HBA 7, HBD 2, PSA 105.17, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(Br)cc3)oc3cc(C)ccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: DVZAVNFDXZUZQN-DTHWWUIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 22360 nM (pChEMBL 4.650000095367432)
Descriptors: MW 661.45, ALogP 3.99, HBA 12, HBD 0, PSA 153.87, QED 0.25
Compound (SMILES): CC1=C(CSC(=S)N(CCO)CCO)C(=O)c2ccccc2C1=O
InChIKey: IWQCHIMYJUNSTE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.48, ALogP 1.69, HBA 6, HBD 2, PSA 77.84, QED 0.74
Compound (SMILES): CC(=O)c1cnc(Sc2c(Cl)cncc2Cl)s1
InChIKey: LPIBKEIDTHOBCG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 = 22570 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.21, ALogP 4.2, HBA 5, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCS(=O)(=O)N(C)C1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: YVEJLLJEFMIDEU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 568.57, ALogP 4.66, HBA 6, HBD 1, PSA 85.85, QED 0.47
Compound (SMILES): C/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FSYKSFRXUZLDLC-QJPKHSJYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in neonatal rat DRG neurons assessed as inhibition of capsaicin-induced intracellular calcium after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.56, ALogP 4.78, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CC(C)(CCO)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: FOIQPNMEMZCIIA-MEMLXQNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 613.8, ALogP 5.12, HBA 7, HBD 4, PSA 145.69, QED 0.23
Compound (SMILES): N#CCCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: PLKGAHIHTTYWEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.43, ALogP 5.13, HBA 5, HBD 1, PSA 83.43, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: ZHIVJKLMVJUNNQ-HFQQBTNDSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.49, ALogP 2.88, HBA 5, HBD 1, PSA 79.35, QED 0.89
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: LZCHTDQRMCSDSE-RJHJHSSFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.52, ALogP 3.06, HBA 6, HBD 2, PSA 79.62, QED 0.65
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(/C=C/C(=O)N2CCNCC2)cc1
InChIKey: YYADNWVZLJBELK-VMPITWQZSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 412.56, ALogP 2.01, HBA 5, HBD 3, PSA 74.22, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC2(CC2)C(=O)N1C[C@@H]1CCN(C(=O)C2CC2)C1
InChIKey: GLFXIUHANULYHY-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 481.6, ALogP 3.93, HBA 5, HBD 0, PSA 70.8, QED 0.55
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)o2)COc2cccnc21
InChIKey: XPTZUDSAGJDUNJ-ZDUSSCGKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Kinase Inhibition Assay: In this example, compounds of the disclosure were evaluated using a biochemical assay using the ADP-Glo technology. ADP-Glo (Promega, Madison, Wis., USA) reagents were thawed at ambient temperature. Kinase Detection Reagent was prepared by mixing kinase detection buffer with the lyophilized kinase detection substrate. A 500 ml stock volume of 5× Reaction Kinase Buffer was made by mixing 1000 μl of 1M MgCl2, 500 μl of 1M Tris-HCL pH7.4, 0.5 mg/ml (25 mg) of BSA, and 3475 μl of distilled H2O. A 3 ml 2× working stock volume of Reaction Kinase Buffer was made containing a final concentration of 100 μM DTT and 4 mM MnCl2.Components of RIPK1 enzyme (Rigel Pharmaceuticals, South San Francisco, Calif., USA) were thawed on ice. Diluted RIPK1 was prepared in 1× Kinase Reaction Buffer (diluted from 2× buffer) to 31 ng/well. A 166 M working stock ATP assay solution was prepared in 1× Kinase Reaction Buffer (diluted from 2× buffer).Compounds were serially diluted in DMSO from 250 uM in 4-fold dilutions then diluted 1:5 in 2× Reaction Buffer in a 96 well plate. 1.0 ul of diluted compound was added to a 384 well plate in duplicate. 2 μl of diluted Active RIPK1 was added to 384 well plate (do not add to column 1) add 2× r×n buffer to column 1. AKT (Anaspec, Fremont, Calif., USA) at 150 nM was combined with ATP working stock at equal volume and 2 ul/well were added to the 384 well plate. The final reaction volume was 5.0 μl.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.38, ALogP 1.21, HBA 7, HBD 1, PSA 110.45, QED 0.73
Compound (SMILES): COc1ccccc1C1OC(c2ccc(S(=O)(=O)NC(C)=O)cc2)=NN1C(C)=O
InChIKey: OQXZZZVBQQXUFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.44, ALogP 1.76, HBA 7, HBD 1, PSA 114.37, QED 0.79
Compound (SMILES): CC(C)(F)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N
InChIKey: DPRIVQUJVWNOLA-LBPRGKRZSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.32, ALogP 1.7, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cccnc4c3)cc2)C1
InChIKey: OVVQFJLPWYRIJW-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.57, ALogP 4.28, HBA 4, HBD 0, PSA 65.87, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FDOIWTRDHIVKQM-LSAAGVNISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-GPMQSpTPLNG-OH binding to Plk1 PBD (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 38.99 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1864.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N1CCOCC1)[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: QMSBAMVXCTWRCE-LHGWWSMPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 660.83, ALogP 0.86, HBA 9, HBD 3, PSA 148.95, QED 0.24
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(-c4ccccc4)cc3)nn2)cc1O
InChIKey: LWAZDOVWLBONAO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 429.44, ALogP 2.58, HBA 7, HBD 3, PSA 130.23, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S
InChIKey: XBIRTKJQEPDMEI-UITAMQMPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.33, ALogP 2.11, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1
InChIKey: VVVNQMHFXWAMBD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 5.34, HBA 6, HBD 1, PSA 92.87, QED 0.5
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(N)=O)c(C(C)C)c2)n1
InChIKey: BWXJXZTVSHIZDT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 4.12, HBA 5, HBD 2, PSA 90.13, QED 0.69
Compound (SMILES): COc1ccc2c(NC(C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human PDE1A using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccnc3)CC2)c1
InChIKey: WAURNPCZJNBYDK-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.46, ALogP 2.61, HBA 4, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(S(N)(=O)=O)cc4)c3c2)n1
InChIKey: HNPPTJBBFAGSJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.54, ALogP 2.91, HBA 6, HBD 3, PSA 117, QED 0.41
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4OC)cccn3n1)C2
InChIKey: BUFSNNSUCQXNSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: AXBCVODAPPHHTH-OZDPOCAXSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 626.8, ALogP 2.27, HBA 7, HBD 6, PSA 194.74, QED 0.14
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)n1cc(C2=CCNCC2)c2ccc3ncccc3c21
InChIKey: YCWGPUSBNIFTNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 468.38, ALogP 4.57, HBA 5, HBD 1, PSA 63.99, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: FYXOMKGWMPRNRT-ONEGZZNKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.59, ALogP 4.92, HBA 4, HBD 0, PSA 53.51, QED 0.49
Compound (SMILES): S=C(Nc1ccccc1)NC1C2CC3CC(C2)CC1C3
InChIKey: OKRXPEWGNVSLQB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 355.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 286.44, ALogP 3.8, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CCOC3(C)C)ccc1F
InChIKey: BLAAHOHPTRRHEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 361.37, ALogP 1.59, HBA 6, HBD 2, PSA 93.45, QED 0.87
Compound (SMILES): O=C(Nc1ncccc1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: PYUIONJYLQRJKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.46, ALogP 3.38, HBA 7, HBD 2, PSA 92.51, QED 0.51
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@H]1CCOC1
InChIKey: UTLLQIDTFSOCGR-QUFBTCJSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 591.77, ALogP 2.17, HBA 8, HBD 2, PSA 117.64, QED 0.29
Compound (SMILES): COc1cccc(-c2nc(SC(C(N)=O)c3nc(-c4ccccc4)c[nH]3)[nH]c(=O)c2C#N)c1
InChIKey: NXJIMQSWXIKUCS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 458.5, ALogP 3.03, HBA 7, HBD 3, PSA 150.54, QED 0.28
Compound (SMILES): Cc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)ccc1NS(C)(=O)=O
InChIKey: XODDZFPFXPZESN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 512.6, ALogP 4.44, HBA 5, HBD 2, PSA 91.4, QED 0.57