lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCCN1Cc2ccccc2CN2CC[C@@]1(c1ccccc1)C2
InChIKey: AZJVLLSUGGXPRA-FQEVSTJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.43, ALogP 2.6, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)N(S(=O)(=O)Cc2ccccc2)CCC3)CC1
InChIKey: NLBZZLNAYLMWKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 6669 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.54, ALogP 2.64, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JCYXABJMXXRCGK-KNYBTUCZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1287.58
Compound (SMILES): C=CCOC(C)(C)CNc1nc(Nc2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: WVHBTMZMTSRPOP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.46, ALogP 5.09, HBA 7, HBD 2, PSA 84.85, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: SOKDPRRREPVZBP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 641.73, ALogP 6.32, HBA 7, HBD 5, PSA 151.47, QED 0.12
Compound (SMILES): Cc1c(COc2ccc3nc(CN)c(NCc4ccccc4)n3c2)cccc1-c1ccc2c(c1)OCCO2.Cl
InChIKey: UKCUPWLUGAZEAF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at PD1/PD-L1 (unknown origin) assessed as disruption of PD-1/PD-L1 complex by measuring PD-L1 dimerization measured after 2 hrs by HTRF assay
Measurement: IC50 = 22948 nM (pChEMBL 4.639999866485596)
Descriptors: MW 506.61, ALogP 5.73, HBA 7, HBD 2, PSA 83.04, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)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](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)CSCc2cccc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: OMBQNPIEOBHQNG-FWYDDHOJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.0249 nM (pChEMBL 10.600000381469727)
Descriptors: MW 4339.88
Compound (SMILES): Cc1cccc(C(=O)n2nc(C#N)c3cnccc32)c1
InChIKey: JAFXAXMOEREGGD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 262.27, ALogP 2.3, HBA 5, HBD 0, PSA 71.57, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccc(C(F)(F)F)cc2O)cc1
InChIKey: UDLMYFSMCKWSAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.43, ALogP 4.7, HBA 7, HBD 3, PSA 131.33, QED 0.32
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MKYPIHXVIAPFRW-PSABTTIRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 909.08, ALogP 0.23, HBA 11, HBD 12, PSA 319.74, QED 0.03
Compound (SMILES): COc1cc(C(=O)N2CCN([C@H]3CC[C@@H](c4ccccc4)CC3)CC2)ccc1O
InChIKey: LAFLGRCAMBXKGY-TYKWCNGQSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 394.52, ALogP 3.89, HBA 4, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CN(C(=O)CCc3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: LQUSONOPQWQVOC-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 581.54, ALogP 5.49, HBA 5, HBD 1, PSA 74.77, QED 0.3
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Cl)cc3)nc2n1C1CCCC1
InChIKey: IKOJKPRARJDYIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 383.88, ALogP 4.65, HBA 5, HBD 1, PSA 63.05, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MDYFFCMCTAMUEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 304.37, ALogP 1.57, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CCc1cc2c([C@H]3C[C@@H]3CN)c(OCCF)ccc2o1.Cl
InChIKey: ODNAZUDLMTZMNY-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 277.34, ALogP 3.41, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): N#Cc1c(N)ncnc1N1CC2(CC2)C[C@H]1c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: OVEMVLGQBQPWOE-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.48, ALogP 3.5, HBA 8, HBD 1, PSA 113.72, QED 0.5
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: OETXRFYMQDGGKO-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 442.48, ALogP 3.12, HBA 7, HBD 2, PSA 119.13, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC(C)(C)C)CC3)nc12
InChIKey: IQCDURIOODNZMM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.45, ALogP 3.45, HBA 8, HBD 0, PSA 92.02, QED 0.6
Compound (SMILES): COc1cc(C(=O)NCc2cccc(Cl)c2)cc2nn(CCn3cccn3)cc12
InChIKey: OAKRQQUKTMMEIE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 409.88, ALogP 3.53, HBA 6, HBD 1, PSA 73.97, QED 0.51
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIKey: MOTCFWLAEIRGKL-UNMCSNQZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 390.49, ALogP 3.2, HBA 5, HBD 2, PSA 80.04, QED 0.7
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(F)c(F)c2)CC1
InChIKey: XZGISSFDXXIDIB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.47, ALogP 4.09, HBA 3, HBD 2, PSA 40.29, QED 0.7
Compound (SMILES): O=Cc1ccc(-c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIKey: VJVGFYNJJXGZCZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 311.29, ALogP 1.98, HBA 5, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]1[C@@H]2O)O[C@H]3n1cnc2c(O)ncnc21
InChIKey: PRDGKCXMHCGFJR-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I IFNs stimulation by measuring induction of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): Cc1cccc(C(=O)/C=C/CCc2ccccc2)c1
InChIKey: DUXISWBTVFGHCS-AWNIVKPZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 250.34, ALogP 4.37, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Fc1ccc(OCCCN2CCn3c(nc4ccccc43)C2)cc1Cl
InChIKey: YDBPGCSAJRYRAW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor stably expressed in human Chem-1 cells assessed as potentiation of glutamate-induced intracellular calcium level preincubated for 30 mins followed by glutamate addition by fluorescence assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 359.83, ALogP 4.11, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(-c3ccccc3)cccc21
InChIKey: YHQKGFZBIHKFRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 333.41, ALogP 4.55, HBA 3, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): O=C(O)C(=O)Nc1nc(Oc2ccccc2)sc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: GGHADZLPNIZBOC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 475.48, ALogP 5, HBA 7, HBD 3, PSA 126.85, QED 0.32
Compound (SMILES): Cc1ccc2c(c1C)c(=O)n(C[C@H]1CC[C@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: ADXVPUDCPCBXPZ-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.52, ALogP 4.61, HBA 6, HBD 1, PSA 105.09, QED 0.54
Compound (SMILES): O=C(O)c1cc(F)c(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: KOKRGBJLKIGARP-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 658.57, ALogP 4.82, HBA 6, HBD 2, PSA 124.45, QED 0.2
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3ccc(Oc4ccccc4)cc3)C[C@H]2C1
InChIKey: XLIVLMAPHGTYEG-OYRHEFFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 5333 nM (pChEMBL 5.269999980926514)
Descriptors: MW 454.53, ALogP 5.22, HBA 5, HBD 1, PSA 70.84, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NDEBXRMETNGIGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.6, ALogP 2.64, HBA 5, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ncnc2cn1
InChIKey: XHJLUGIAFPMOMZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 452.45, ALogP 4.89, HBA 8, HBD 2, PSA 124.29, QED 0.44
Compound (SMILES): CCN1CC2(CCN(CCc3cc(F)ccc3F)CC2)O[C@@H](C)C1=O
InChIKey: KALIKXMQWFLZKB-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(-c2ccc(O)cc2)nn1
InChIKey: LIJWWOWSZPCQKD-YWBWYGPRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 431.54, ALogP 4.42, HBA 6, HBD 3, PSA 91.4, QED 0.56
Compound (SMILES): Nc1cccc(-c2cn(Cc3cc(C(=O)O)cc(-c4ccccc4C(=O)O)c3)nn2)c1
InChIKey: WKUAVZZUDRQCMQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K5
Assay: Inhibition of N-terminal His6-tagged recombinant human UCHL5 expressed in Escherichia coli BL21 (DE3) codon cells assessed as reduction in cleavage of Ubiquitin-Rhodamine110-glycine to Ubiquitin and Rhodamine110-glycine using Ub-Rho 110 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 414.42, ALogP 3.64, HBA 6, HBD 3, PSA 131.33, QED 0.41
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)c1
InChIKey: WSECGFLGUSNJDA-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 transfected in HEK293 cells assessed as increase in intracellular calcium level incubated for 1 hr by Fluo-8 dye based fluorescence analysis
Measurement: EC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 515.63, ALogP 7.65, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HEGDIXBMLNZWPT-NOJZKZRQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1393.62
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(Cl)cn1)[C@H]1CC[C@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: SNBNANJOLFSXST-JKXTWKSPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 452.9, ALogP 6.24, HBA 3, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2C[C@H](O)[C@@H](F)C2)cc1
InChIKey: ZAGHKGISTJUNID-MUGBIWEZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 52010 nM (pChEMBL 4.28000020980835)
Descriptors: MW 523.6, ALogP 4.99, HBA 7, HBD 1, PSA 69.62, QED 0.36
Compound (SMILES): O=C(O)CNc1nc(N2CCCC3(C2)OCCO3)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: NFUPUUKDMGLJED-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 468.54, ALogP 3.39, HBA 8, HBD 3, PSA 113.02, QED 0.5
Compound (SMILES): O=C(NC1CCC(F)(F)C1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JHHDINUQADWLSR-QVAYSRPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 645.56, ALogP 7.06, HBA 3, HBD 1, PSA 63.24, QED 0.28
Compound (SMILES): O=C(Cc1ccncc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: OCNYRTDIUVCJLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.45, ALogP 1.99, HBA 7, HBD 2, PSA 97.08, QED 0.37
Compound (SMILES): C#Cc1nc(Nc2cccc(CC(=O)N(C)C)c2)nc2[nH]cnc12
InChIKey: LYPKXMSUWSSBLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 320.36, ALogP 1.71, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C(C)c3ccc(CC(C)C)cc3)CC2)c1C
InChIKey: FVXDXERKUSTMQG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.56, ALogP 4.95, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C2CC2)cc1
InChIKey: PLCGUTJDXRIBKS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.3, ALogP 3.31, HBA 3, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): Cc1cn(-c2ccccc2)nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1=O
InChIKey: YZOMOXMAXBSOJC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.5, ALogP 4.47, HBA 7, HBD 2, PSA 115.21, QED 0.39
Compound (SMILES): Clc1cc2c([nH]c3cnccc32)c(Cl)c1OCC1CC1
InChIKey: UHUORUOGWKYIIT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylation assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.18, ALogP 4.81, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: QKZWQKTVJIVOME-BSZXBDANSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 2786.26
Compound (SMILES): Cc1ccncc1-c1ccc2[nH]nc(-c3cc4ccncc4[nH]3)c2c1
InChIKey: YFDHPNHEIRYYCW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 325.38, ALogP 4.48, HBA 3, HBD 2, PSA 70.25, QED 0.5
Compound (SMILES): CC(=O)N1CC(CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1
InChIKey: CEHZQEMKQOINPA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.43, ALogP 1.46, HBA 9, HBD 0, PSA 109.93, QED 0.51
Compound (SMILES): COc1cc(C(=O)N2CC(C)C(O)CC2CCO)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: GHSRWXFAOPAJCC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 473.96, ALogP 3.7, HBA 7, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)c1
InChIKey: KDBLVCVAGHXQLB-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 380.37, ALogP 4.01, HBA 4, HBD 1, PSA 62.66, QED 0.85
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4)n2CCO3)ccn1
InChIKey: YVTPUKBAWIKEMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate by MUX-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.86, ALogP 5.15, HBA 6, HBD 0, PSA 62.06, QED 0.47
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(CCc4ccccc4)nc32)[C@@H](F)[C@@H]1O
InChIKey: VRVFCNLSLUAMKT-YDOBTQPPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 621.5, ALogP 3.16, HBA 10, HBD 5, PSA 189.15, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)O
InChIKey: QKVBODZFPBHNNL-LURJTMIESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 320.31, ALogP -0.48, HBA 7, HBD 4, PSA 163.95, QED 0.57
Compound (SMILES): O=c1c2ccccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIKey: VBEUIVPLCISBPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 322.39, ALogP 2.95, HBA 5, HBD 1, PSA 55.09, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccccc4)c3c2)ccc1=O
InChIKey: UCHKJPOMHHACJA-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.64, ALogP 4.21, HBA 9, HBD 1, PSA 98.3, QED 0.35
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(Cl)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: LELDXSNGLIPSCC-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 383.21, ALogP 2.82, HBA 5, HBD 1, PSA 68.4, QED 0.75
Compound (SMILES): CCOC(CC(=O)O)c1cccc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1
InChIKey: PMIGURGLJMMDRK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 617.79, ALogP 6.94, HBA 7, HBD 1, PSA 101.43, QED 0.22
Compound (SMILES): COc1cccc2c1C(=O)C1=C(C[C@H](CC(=O)O)O[C@H]1C)C2=O
InChIKey: ROSHODBELPZZPV-DTWKUNHWSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Competitive inhibition of human CSE using varying levels of L-Cys as substrate and fixed PLP levels
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.31, ALogP 2.02, HBA 5, HBD 1, PSA 89.9, QED 0.92
Compound (SMILES): CCCn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(F)ccc3[nH]2)c1=O
InChIKey: NOFRZBDSFGASJK-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 434.3, ALogP 4.42, HBA 5, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): O=c1[nH]nc(-c2ccc(F)cc2)o1
InChIKey: GJHOBBCSKKRRBE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 180.14, ALogP 1.17, HBA 3, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: VAWMSFOVHRCJAX-LUSMBWRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 4.13 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1358.74
Compound (SMILES): O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCn1cc(-c2ccc(CO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5ccc(O)cc5)cc4)O3)cc2)nn1.[Na+]
InChIKey: GPESDGHSVYDKPO-AFUUWIHMSA-M
Target: B-cell receptor CD22 (SINGLE PROTEIN), Homo sapiens
UniProt: P20273
Assay: Binding affinity to recombinant human CD22d1-3-Fc expressed in 293T cells by surface plasmon resonance assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1093.22
Compound (SMILES): Nc1cc([C@H](Cc2ccccc2)c2ccccc2)c2nn[nH]c2n1
InChIKey: PCFOKFFOSYNQNP-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 315.38, ALogP 3.31, HBA 4, HBD 2, PSA 80.48, QED 0.61
Compound (SMILES): CCCC[C@@](C)(CO)Nc1nc(N)nc2cccnc12
InChIKey: DGQXILANHZTODU-AWEZNQCLSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 275.36, ALogP 1.96, HBA 6, HBD 3, PSA 96.95, QED 0.75
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCNCC3)cc2)nc2ccsc12
InChIKey: LULLXZMWAXTPEI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into wild type RT measured after 1 hr by ELISA
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 496.64, ALogP 5.79, HBA 8, HBD 2, PSA 86.1, QED 0.31
Compound (SMILES): COc1ncc(-c2cc3c(N4CCN(C)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: XSYJZOKVWTXMRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.6, ALogP 3.59, HBA 9, HBD 1, PSA 100.55, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1
InChIKey: FXWGXFJJARIAKV-UYAOXDASSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.48, ALogP 4.5, HBA 6, HBD 2, PSA 125.88, QED 0.34
Compound (SMILES): Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCC1CCCCC1
InChIKey: KOUGNLUUPLSUAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) transfected in human 293T cells co-transfected with GFP-fused PKCtheta assessed as reduction in PKCtheta phosphorylation by ELISA
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 372.54, ALogP 4.21, HBA 6, HBD 2, PSA 73.06, QED 0.82
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)NCCO)nn2)nn1
InChIKey: ZJKOBALEWVZUGO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.47, ALogP 1.89, HBA 9, HBD 3, PSA 144.15, QED 0.32
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: DOKSDSNRXIBXCC-WYMLVPIESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 450.58, ALogP 5.03, HBA 4, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)c2ccccc2n1
InChIKey: QUDXZRCSJDRAQF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 448.52, ALogP 3.84, HBA 7, HBD 0, PSA 86.55, QED 0.59
Compound (SMILES): O=C(CCCCC1CCSS1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: KELGQRKBRHZTRN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 382.57, ALogP 4.18, HBA 4, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: ADDJDJQFPKUMAF-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by spectrophotometric method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 408.48, ALogP 3.53, HBA 4, HBD 3, PSA 109.49, QED 0.53
Compound (SMILES): CSc1nc(C)c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)o1
InChIKey: HPDVKFBBNOPEBU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of AR in human LNCAP cells transfected with PSA reporter gene assessed as inhibition of R1881-induced PSA luciferase activity pretreated for 1 hr followed by R1881 addition and measured after 24 hrs by luciferase assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 491.44, ALogP 6.75, HBA 6, HBD 0, PSA 68.28, QED 0.24
Compound (SMILES): COc1ccc(OC)c(/C=N/Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1
InChIKey: LRNJNXWJQXEBKI-RGVLZGJSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate measured after 10 mins by fluorometric based multimode microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 3.68, HBA 8, HBD 1, PSA 89.88, QED 0.47
Compound (SMILES): COc1cc(/C=C2\Cc3ccccc3C2=O)ccc1O
InChIKey: QNLJZHBIIUWWIF-MDWZMJQESA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 266.3, ALogP 3.22, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1.O=C(O)/C=C/C(=O)O
InChIKey: WIPQAQRLGOADCY-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate peincubated for 5 mins followed by substrate addition by DTNB-reagent based Ellman's method
Measurement: IC50 = 17555 nM (pChEMBL 4.760000228881836)
Descriptors: MW 369.44, ALogP 4.09, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): O=C(O)CC1(C(=O)NCc2cc3ccccc3o2)Cc2ccccc2C1
InChIKey: XTICXSKPNGBOSO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit ACE using Abz-FRK(DNP)-P as substrate measured for every 30 sec for 5 mins by UV-fluorescence based assay
Measurement: Ki > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 349.39, ALogP 3.31, HBA 3, HBD 2, PSA 79.54, QED 0.74
Compound (SMILES): CNC(=S)N1CN(CCc2ccccc2)C(=O)c2cc(F)ccc21
InChIKey: WVLYQUZMHQKAFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.43, ALogP 2.79, HBA 2, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COc1cccc(C(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)c1
InChIKey: CVDLGNJUNVWHLR-AWEZNQCLSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 337.38, ALogP 2.15, HBA 6, HBD 0, PSA 72.62, QED 0.73
Compound (SMILES): O=C(/C=C/CCc1ccc(Br)cc1)c1ccccc1
InChIKey: AIEKRROFITYDKB-WEVVVXLNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 315.21, ALogP 4.82, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CCC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IKXIQVMSQGSVLL-GYQVKVEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 446.5, ALogP 1.11, HBA 7, HBD 4, PSA 128.56, QED 0.49
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(c4ncccn4)CC3)cc2C1=O
InChIKey: SKUUWDIJGSUACY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 381.48, ALogP 1.7, HBA 6, HBD 0, PSA 61.8, QED 0.71
Compound (SMILES): Nc1nc(S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LTESOZAUMTUKQX-UUOKFMHZSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): CN(c1nc2sc(-c3ncc(-c4cn[nH]c4)nn3)nc2s1)C1CC(C)(C)NC(C)(C)C1.Cl
InChIKey: COSRENZVSAERRV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by MSD assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 455.62, ALogP 3.74, HBA 10, HBD 2, PSA 108.4, QED 0.48
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: MBMORZAWAXAOAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 560.08, ALogP 5.86, HBA 6, HBD 3, PSA 109, QED 0.18
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCCCC4)CC3=O)cc2n1
InChIKey: SWJARUZAINOAEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.74, ALogP 4.41, HBA 9, HBD 0, PSA 79.62, QED 0.35
Compound (SMILES): O=C(c1nc2ccccc2n1-c1ccc(Cl)c(Cl)c1)N1CC(F)C1
InChIKey: JMEUWHMPNDRWRO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.21, ALogP 4.13, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): CCCCCCCCCCCc1cc(O)cc(OC)c1O
InChIKey: JREPTBIQIWHIKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 294.44, ALogP 5.18, HBA 3, HBD 2, PSA 49.69, QED 0.44
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)Nc2cccnc2)CC1
InChIKey: MNJBBTDKTHEAGD-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human Cathepsin S expressed in baculovirus infected insect cells using Z-VVR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 455.54, ALogP 0.58, HBA 8, HBD 2, PSA 131.32, QED 0.59