lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N(C)c1c(N)nc(-n2nc(Cc3cc(F)cc(F)c3F)c3ccccc32)nc1N
InChIKey: XGTWWTSGIOGZTH-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.42, ALogP 3.19, HBA 8, HBD 2, PSA 125.18, QED 0.45
Compound (SMILES): Cc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(N)=O)c3Cl)c2n1
InChIKey: DXCDKVDBOHRWQY-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 562.4, ALogP 5.09, HBA 5, HBD 1, PSA 102.59, QED 0.45
Compound (SMILES): CCN1CC(CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1
InChIKey: LSEHWUWQKGKULM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 387.45, ALogP 1.94, HBA 9, HBD 0, PSA 92.86, QED 0.52
Compound (SMILES): CC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cn1
InChIKey: LGDNGRNEECNYDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.41, ALogP 3.13, HBA 7, HBD 1, PSA 93.04, QED 0.43
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccn2)CC1
InChIKey: RPOKNYKEZIGQTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 408.88, ALogP 3.52, HBA 4, HBD 2, PSA 57.26, QED 0.69
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3cn[nH]c3)c(C#N)c2)c1
InChIKey: LRNKGINCBWKQIS-CYBMUJFWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide substrate by caliper assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 346.39, ALogP 3.45, HBA 4, HBD 2, PSA 90.8, QED 0.74
Compound (SMILES): NS(=O)(=O)N1CCCC(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: MHULSMKKFXOAQD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 359.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 506.36, ALogP 1.94, HBA 8, HBD 4, PSA 158.97, QED 0.19
Compound (SMILES): CCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: YWPXUUWVCDDDOD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cell membrane assessed as reduction in NECA-stimulated adenylyl cyclase activity in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.43, ALogP 2.99, HBA 10, HBD 1, PSA 112.37, QED 0.42
Compound (SMILES): CN(C)c1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: WHEMRCRGZRRMCK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.31, ALogP 2.77, HBA 4, HBD 1, PSA 40.77, QED 0.76
Compound (SMILES): COc1c(-c2cc(-c3ccccc3)n(-c3ccc(C#N)cc3)n2)ccc2occc12
InChIKey: MEXURXCEUNSVJA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additon and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.43, ALogP 5.83, HBA 5, HBD 0, PSA 63.98, QED 0.39
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2ccc(Oc3cccc(OCC4CC4)c3)cc2F)cc1
InChIKey: RUJKKSHAIYVTMB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.52, ALogP 6.18, HBA 4, HBD 1, PSA 56.79, QED 0.4
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(OC3CC3)c2)ncn1
InChIKey: SIYCDJHEVASOGW-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 290.71, ALogP 3.04, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): CNC(=N)N/N=C(/C)c1ccc2oc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1
InChIKey: GDRFOQDJRLEMDH-UIXGLJBASA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of recombinant human His-tagged PRMT3 expressed in Escherichia coli BL21 (DE3) using biotin-labeled SMD1 as substrate incubated for 10 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 392.47, ALogP 2.52, HBA 5, HBD 6, PSA 133.68, QED 0.23
Compound (SMILES): Clc1cccc(-c2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)c1
InChIKey: VFWVIGRCTIKWRY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human H1R expressed in Sf9 cell membranes co-expressing RGS4 measured after 60 mins by scintillation counting analysis
Measurement: Ki = 1988 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.95, ALogP 4.99, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): N#CC1(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(-c3ccccc3)c2)CC1
InChIKey: JFDASADTBFBMEF-HSZRJFAPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K expressed in insect cells using Z-Leu-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.54, ALogP 3.42, HBA 4, HBD 2, PSA 99.06, QED 0.55
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccccc32)c1
InChIKey: MQAPHHJZMQAGSX-UHFFFAOYSA-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 p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.46, ALogP 3.98, HBA 6, HBD 0, PSA 77.04, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: KEINPWRSVRHLNM-CCVNUDIWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.94, ALogP 4.98, HBA 7, HBD 1, PSA 144.38, QED 0.22
Compound (SMILES): C/C1=C\CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
InChIKey: VWPQCNJBCSDUMZ-WWPQYXCNSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human primary glial cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 547.63, ALogP 2.29, HBA 10, HBD 0, PSA 138.41, QED 0.21
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(N4CCCCC4)cc3C2=O)ccc1O
InChIKey: MEWMUKYCFNKHIK-GZTJUZNOSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.43, ALogP 4.21, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=c1c2cc(Cl)ccc2ncn1Cc1csc(/C=C/c2ccco2)n1
InChIKey: QHXNMUMFXXJUKB-GQCTYLIASA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PA14 harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 2916 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.83, ALogP 4.32, HBA 6, HBD 0, PSA 60.92, QED 0.54
Compound (SMILES): C#CCN(C)CCCn1ccc(=O)c(O)c1C
InChIKey: OGLKVPGPJHINGD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by ThT fluorescence assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 234.3, ALogP 0.82, HBA 4, HBD 1, PSA 45.47, QED 0.77
Compound (SMILES): Cc1ccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)cc1
InChIKey: WDFNKAYYZNUUHS-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 488.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.51, ALogP 4.78, HBA 5, HBD 1, PSA 61.36, QED 0.68
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)c(Cl)c2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: JYFJGEOXSQLPMB-HOTGVXAUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse NFS-60 cells assessed as reduction in CSF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.03, ALogP 4.52, HBA 11, HBD 3, PSA 119.24, QED 0.31
Compound (SMILES): C[C@@H]1CC2C3Cn4c(cccc4=O)C(CN2C)C31
InChIKey: PDPSDBUFNKLMBE-UGTUARGMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR by radioligand competition analysis
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 244.34, ALogP 1.53, HBA 3, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): CC(C)(Oc1cccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)c1)C(=O)O
InChIKey: LJKCGVWWGTZAQD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 382.85, ALogP 4.89, HBA 4, HBD 2, PSA 85.44, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: WWYGUBGQZSQIIV-SYDIUPFYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]-clonidine from Sprague-Dawley rat alpha2 adrenergic receptor by radioligand binding assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 471.59, ALogP 0.07, HBA 11, HBD 5, PSA 143.37, QED 0.29
Compound (SMILES): N#CCC(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: XFYSCWYWLWXYOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.47, ALogP 3.58, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOC[C@H]3C)cc2OC)nc2[nH]ccc12
InChIKey: LMFRLKQMMLEFRK-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.46, ALogP 2.97, HBA 7, HBD 2, PSA 101.6, QED 0.64
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3n2)c1
InChIKey: RYSHRLOQNZGTNI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 612.69, ALogP 5.4, HBA 7, HBD 4, PSA 158.41, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1
InChIKey: FBRYWFZUOHTANK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.85, ALogP 4.51, HBA 3, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CCO)c3)ncn2)c1
InChIKey: GELODAVSSQEIEG-DUXPYHPUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2808 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.41, ALogP 2.59, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)NCCSC(=O)SCc1ccccc1
InChIKey: GOIFXKRFCGQMSQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 4.3, HBA 5, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C(Cn1nc2cccnn2c1=O)NC1(c2cccc(Cl)c2)CC1
InChIKey: DAJRHZBLOSVJEC-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 1.35, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)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)C(N)=O)C1=O
InChIKey: SGOPFYDWPFYPHV-QXWSHJOGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1905.39
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1COc1ccc(C(F)(F)F)cc1
InChIKey: QWMCMTYHOHEFMD-SXGWCWSVSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity to recombinant FOXM1 DBD (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as disruption of FOXM1-DNA complex preincubated for 1.5 hrs followed by DNA addition measured after 20 mins by EMSA
Measurement: IC50 = 50540 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.39, ALogP 4.62, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): Cc1cc2c(C3=CCCC3)cnc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: ZTWGJFORKMMLOL-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.6, ALogP 3.64, HBA 5, HBD 4, PSA 98.91, QED 0.56
Compound (SMILES): C=CC(=O)NCC(NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](C)CC
InChIKey: IQRCBNCNTIDZQV-IMXCUJBUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human Mcl1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1706.02
Compound (SMILES): COCCNC(=O)Nc1nc(C)c(C#Cc2ccncc2)s1
InChIKey: VHFXJTDUJSSVJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 316.39, ALogP 2.01, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): CCC(=O)N(Cc1ccncc1)C1(C(=O)Nc2ccc(OC)cc2)CCN(CCc2ccccc2)CC1
InChIKey: YICWVMVFCWIKME-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 500.64, ALogP 4.54, HBA 5, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): COc1cc(O)c(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: AJMKTLQWTGEKLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 384.78, ALogP 2.74, HBA 7, HBD 3, PSA 117.43, QED 0.5
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1
InChIKey: OSHLPUOBFBCDRP-GHMZBOCLSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to recombinant wild-type ERK3 (9 to 327 residues) (unknown origin) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.38, ALogP 1.51, HBA 8, HBD 2, PSA 103.77, QED 0.75
Compound (SMILES): CC(C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1)n1nc2cccnn2c1=O
InChIKey: NZRFPISYXWDFOY-RGURZIINSA-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 363.78, ALogP 2.12, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)ncc2Cl)c1
InChIKey: DZQBJHDPYKJSHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R mutant expressed in baculovirus insect cell expression system in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 527.42, ALogP 4.37, HBA 8, HBD 3, PSA 115.38, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CC[C@@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: QGJDRWXZSDTVPV-VIFPVBQESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.32, ALogP 1.91, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): Cn1nccc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: BLSZSELPUSMTKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: The disclosed compounds and compositions can be evaluated for their ability to act as a potentiator of metabotropic glutamate receptor activity, in particular mGluR4 activity, by any suitable known methodology known in the art. For example, Chinese Hamster Ovary (CHO) cells transfected with human mGluR4 or HEK cells co-transfected with rat mGluR4 and the G-protein regulated Inwardly Rectifying Potassium channel (GIRK) were plated in clear bottom assay plates for assay in a Hamamatsu FDSS Fluorometric Plate Reader. The cells were loaded with either a Ca2+-sensitive fluorescent dye or the thallium responsive dye and the plates were washed and placed into a suitable kinetic plate reader. For human mGluR4 assays, a fluorescence baseline was established for 3-5 seconds, the disclosed compounds were then added to the cells, and the response in cells was measured. Approximately two and a half minutes later, a concentration of mGluR4 orthosteric agonist (e.g. glutamate or L-AP4) eliciting approximately 20% (EC20) of the maximal agonist response was added to the cells, and the response was measured. Two minutes later, a concentration of mGluR4 agonist (e.g. glutamate or L-AP4) eliciting 80% (EC80) of the maximal agonist response was added to the cells, and the response was measured. For rat mGluR4/GIRK experiments, a baseline was established for approximately five seconds, disclosed compounds were added, and either an EC20 or EC80 concentration of agonist was added approximately two and one half minutes later. Potentiation of the agonist response of mGluR4 by the disclosed compounds was observed as an increase in response to the EC20 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound. Similarly, antagonism of the agonist response of mGluR4 by the disclosed compounds was observed as a decrease in response to the EC80 concentration of agonist in the presence of compound compared to the response to agonist in the absence of compound.
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.38, ALogP 3.65, HBA 6, HBD 2, PSA 84.31, QED 0.52
Compound (SMILES): CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(=O)n(C)c2n1
InChIKey: NPJFYBJXZUVECB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 440.52, ALogP 4.04, HBA 6, HBD 3, PSA 100.94, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCCC4)CC3)nc12
InChIKey: MOTBFYXGYHEWBC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 433.46, ALogP 3.59, HBA 8, HBD 0, PSA 92.02, QED 0.57
Compound (SMILES): CCc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIKey: UACCRQNSVMUABJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 403.44, ALogP 4.6, HBA 6, HBD 1, PSA 86.47, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2c(CN(C)C)c(O)c(O)cc12
InChIKey: QKMPYRYPPNUYAZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 249.27, ALogP 1.57, HBA 5, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): Clc1cccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)c1
InChIKey: LGYOTGVBFVXZBT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells using L-tryptophan as substrate measured after 30 mins by HPLC analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.88, ALogP 5.1, HBA 5, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): CC1(C)Cc2c(-c3cc(NC(=O)[C@H]4C[C@@H](O)C4)ncc3Cl)cnn2C1
InChIKey: BJVQHPTYDFVVJV-PHIMTYICSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinase Assay (High ATP Concentration): Activity of CDK9 was determined in-vitro using a mobility shift assay on a Caliper LC3000 reader (Caliper/PerkinElmer), which measures fluorescence of a phosphorylated and unphosphorylated fluorescent peptide substrate and calculates a ratiometric value to determine percent turnover. Phosphorylation of the peptide in the presence and absence of the compound of interest was determined. Enzyme/substrate/adenosine triphosphate (ATP) mix (1.5 nM CDK9/CycT1, 5 mM ATP, 1.5 μM CDK9 peptide substrate (FITC-X-GSRTPMY-NH2 (X: epsilon aminocaproic acid)), 50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration)) (5 μl) was preincubated with 2 μl of compound for 15 minutes at 25° C. Reactions were initiated with 5 μl of 24 mM MgCl2 (10 mM final assay concentration) in buffer (50 mM HEPES (pH7.2), 1 mM dithiothreitol, 0.01% tween 20, 50 μg/mL bovine serum albumin, (final assay concentration) and incubated at 25° C. for 90 minutes and reactions were stopped by addition of 5 μl of Stop mix consisting of 65 mM HEPES (pH7.2), 35.5 mM EDTA, 0.227% Coatin Reagent 3 (Caliper/PerkinElmer), and 0.003% Tween. Phosphorylated and unphosphorylated substrate was detected by a Caliper LC3000 reader (Caliper/PerkinElmer) in the presence of separation buffer consisting of 100 mM HEPES (pH7.2), 15.8 mM EDTA, 0.1% Coatin Reagent 3 (Caliper/PerkinElmer), 0.015% Brij-35, 5% DMSO, and 5.6 mM MgCl2.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.85, ALogP 2.89, HBA 5, HBD 2, PSA 80.04, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cc3cc(C(=O)c4cc5cc(O)ccc5o4)[nH]c3cn2)no1
InChIKey: GDNPUKLBRQOMOQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 459.46, ALogP 5.18, HBA 7, HBD 4, PSA 146.28, QED 0.27
Compound (SMILES): Cc1c(CF)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12
InChIKey: ZVBKXLXHAAHFHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.41, ALogP 2.48, HBA 8, HBD 2, PSA 109.92, QED 0.6
Compound (SMILES): CCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
InChIKey: LRZNGGOLJIIPGT-KESTWPANSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.59, ALogP 4.46, HBA 6, HBD 3, PSA 100.01, QED 0.53
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3nc(-c4ccccc4)cs3)CC1)c(=O)n2C
InChIKey: ZQHTVNQPSNEOCZ-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CREB-LBD and Gal4-DBD fused recombinant human GPR119 expressed in HEK293 cells by firefly luciferase assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 601.78, ALogP 2.18, HBA 12, HBD 1, PSA 110.45, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)C1CCCCC1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: WMHOQRCAAUMCMZ-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 382.52, ALogP 5.73, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
InChIKey: SNWXNMFUFJGUTF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to biotinylated-Keap1 Kelch domain (unknown origin) by biolayer interferometry
Measurement: Kd = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 563.63, ALogP 5.26, HBA 6, HBD 2, PSA 130.44, QED 0.27
Compound (SMILES): Nc1nc(N2CCC3(CC2)COC[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: OMJHHTRDBKAMSN-LLVKDONJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reduction in ERK1/2 phosphorylation by fluorescence based assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 407.93, ALogP 1.78, HBA 9, HBD 3, PSA 129.2, QED 0.7
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)cn1
InChIKey: XPLZTJWZDBFWDE-LDTOLXSISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.42, ALogP 2.54, HBA 9, HBD 0, PSA 113.41, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ncccn3)CC2)cc1
InChIKey: DYMIXDAYDQNVPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 207.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.5, ALogP -0.05, HBA 7, HBD 2, PSA 121.52, QED 0.66
Compound (SMILES): Cc1c(-c2c(N)nn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)cnn1C
InChIKey: USPUQVAHEMNGFE-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 495.51, ALogP 4.46, HBA 7, HBD 1, PSA 94.34, QED 0.45
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)[nH]c(C3CCCC3)nc21
InChIKey: FDDXGERFFWUUGA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 1.4 uM)
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.34, ALogP 2.43, HBA 4, HBD 1, PSA 67.75, QED 0.7
Compound (SMILES): O=C(NC1(CN2CCCC2)CC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: MTMQPKCXWHSWNP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.37, ALogP 3.11, HBA 5, HBD 1, PSA 71.26, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(N2CCOCC2)c2ccccc2n1
InChIKey: WRBWQVLDGMRDIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.39, ALogP 3.11, HBA 5, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CS)C(N)=O)cc1
InChIKey: ZUNOWJGLJRIHCF-DLXWRWKMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I-Tyr9]-U-II from human U-IIR expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 912.09, ALogP -0.14, HBA 11, HBD 12, PSA 324.53, QED 0.03
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCCCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: WXWAPGNHECFJAW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 667.72, ALogP 3.04, HBA 9, HBD 6, PSA 208.9, QED 0.08
Compound (SMILES): CCCCCC[C@](C)(CO)Nc1nc(N)nc2cccnc12
InChIKey: VUMLYPPIWBKCFP-MRXNPFEDSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.41, ALogP 2.74, HBA 6, HBD 3, PSA 96.95, QED 0.65
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCNCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: PDHOGOAIZVGCIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.3, ALogP 2.59, HBA 4, HBD 2, PSA 63.13, QED 0.8
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3ncncc3C2=O)c1)c1cccs1
InChIKey: KYQUYMHBNNIIFU-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 423.54, ALogP 3.36, HBA 7, HBD 1, PSA 70.59, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC2)[C@@H](O)[C@H]1O
InChIKey: WESLZQQBTJAEIN-IDTAVKCVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human A549 cells assessed as reduction in arginine dimethylation of SmD1/3 after 48 hrs by Hoechst Stain/ CellMask Deep Red Stain based immunohistochemistry method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP -0.88, HBA 9, HBD 3, PSA 122.55, QED 0.67
Compound (SMILES): Cn1cc2cc(-c3cnc(Nc4cnc(C#N)cn4)cc3NC[C@H]3CNCCO3)ccc2n1
InChIKey: ICXIWZZELJHOKA-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.5, ALogP 2.44, HBA 10, HBD 3, PSA 125.6, QED 0.41
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccnc(C(F)(F)F)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RRCJCRABMDXKOI-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.5, ALogP 6.37, HBA 3, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): COc1cc2c(c(OC)c1OC)CN(CCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: YZWVGOGOHXUOIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.59, ALogP 4.08, HBA 9, HBD 0, PSA 84.92, QED 0.4
Compound (SMILES): CCOc1ccc2oc(CC)cc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNQCDAZSMTUQCZ-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 259.35, ALogP 3.46, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): Nc1nccc(-c2c3cccnc3n3c(N)nccc23)n1
InChIKey: JTQQDEMYPLKSDW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin T expressed in insect cells using pRB fragment (773 to 928 residues) as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 277.29, ALogP 1.5, HBA 7, HBD 2, PSA 108.01, QED 0.55
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CNC12CC3CC(CC(C3)C1)C2
InChIKey: JPCDCMZXHGXNID-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 scintillation counting method
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 339.48, ALogP 3.68, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)(C)C1NCCc2cc(-c3cnn4c(C(N)=O)cc(Cl)c4c3)sc21
InChIKey: RTEIHWPKPABPJZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 999.67 nM (pChEMBL 6)
Descriptors: MW 388.92, ALogP 4.05, HBA 5, HBD 2, PSA 72.42, QED 0.7
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2F)c(C)n1
InChIKey: GHTWTHJHQYRTGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 421.43, ALogP 4.79, HBA 6, HBD 1, PSA 86.47, QED 0.48
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: MNYBENXVWGLZEJ-OXNBKUEFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 432.47, ALogP 0.72, HBA 7, HBD 4, PSA 128.56, QED 0.51
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)c(Cl)cc3n2C)c1
InChIKey: BXQGABATXJKVQH-CALCHBBNSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 412.92, ALogP 5.15, HBA 4, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@@H]1CCOC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WTHILFAMRXZBRN-DMDYGQEQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): C[C@](O)(Cn1ccc(F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VPINQEFVSVMLJX-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 356.28, ALogP 2.3, HBA 5, HBD 2, PSA 90.94, QED 0.82
Compound (SMILES): COc1ccc(C2CNC(=O)C2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KHWQLQMKSMNUBQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 359.81, ALogP 2.75, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): CCCC1Cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2C(=O)N1
InChIKey: VOPWFQHOLWJJQZ-ZXGUBIASSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.64, ALogP 4.51, HBA 6, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccccc1)C2C
InChIKey: NEPXCHXLAIMRBY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 552.1, ALogP 4.75, HBA 4, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2ccccc2n1
InChIKey: KVDFCDPSKGACEZ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 419.53, ALogP 4.93, HBA 5, HBD 1, PSA 45.46, QED 0.45
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1
InChIKey: BUXIAWLTBSXYSW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 426.48, ALogP 2.84, HBA 9, HBD 2, PSA 139.42, QED 0.5
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: MPHRPUFCHIWNIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 391.43, ALogP 3.31, HBA 6, HBD 2, PSA 96.45, QED 0.66
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N\O)cc2)nnc1-c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: QOZIUJUUHPTKBC-WBIBEUCMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human SB-590885-sensitive 451Lu cells assessed as reduction in STAT3 transcriptional activity measured after 12 hrs by Dual-luciferase reporter gene assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 569.09, ALogP 6.93, HBA 8, HBD 2, PSA 105.29, QED 0.07