lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCC2
InChIKey: WXPHPKFSQNEPGK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.41, ALogP 5.85, HBA 6, HBD 2, PSA 75.62, QED 0.44
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(Cc1ccc(-n3cc(-c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)nn3)cc1)C2
InChIKey: VSSBUXPZPYVRTL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human KB-V1 cells using calcein-AM as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 >= 25030 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 786.89, ALogP 6.15, HBA 13, HBD 1, PSA 148.39, QED 0.08
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3ccnc4ncnn34)C2)cc1OC
InChIKey: AKSUADMVMWEIKU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 2399 nM (pChEMBL 5.619999885559082)
Descriptors: MW 367.41, ALogP 2.16, HBA 7, HBD 0, PSA 81.85, QED 0.7
Compound (SMILES): CCNC(=O)Oc1ccc(CN(CC)CCCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)cc1
InChIKey: SYAITRUNDPAKAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 532.64, ALogP 6.22, HBA 7, HBD 2, PSA 101.24, QED 0.16
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)CNC(=O)c1ccccc1
InChIKey: OMIRMBSQNSGXBK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 322.33, ALogP 0.99, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3N3CCCCC3)nn2)cc1
InChIKey: HTWCHXFUFLELFB-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Mus musculus
UniProt: Q91WN4
Assay: Inhibition of mouse 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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 408.53, ALogP 4.24, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KHWQLQMKSMNUBQ-HOTGVXAUSA-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 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 359.81, ALogP 2.75, HBA 3, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: XHYJUBYDAVQIEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 466.46, ALogP 1.92, HBA 5, HBD 4, PSA 147.46, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccccc2F)c2nonc12
InChIKey: LHFMCJFWSFJACX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in IFN-gamma-induced human MDA-MB-231 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate pretreated for 4 hrs followed substrate addition measured after 5 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 317.24, ALogP 2.52, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: BFWBQVYSRBUWIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 474.99, ALogP 5.34, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): c1ccc2cc(OCCCN3CCN(c4ccncc4)CC3)ccc2c1
InChIKey: PNHJCOHIEQSSKV-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 = 7419 nM (pChEMBL 5.130000114440918)
Descriptors: MW 347.46, ALogP 3.83, HBA 4, HBD 0, PSA 28.6, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)N[C@H]4CC[C@H](O)CC4)C3)[nH]n2)cn1
InChIKey: UHOXKVIMEROOGG-TVFCKZIOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) expressed in baculovirus expression system assessed as reduction in production of ADP using 5-FAM-QSPKKG-CONH2 peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 45 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 457.53, ALogP 2.66, HBA 7, HBD 4, PSA 138.46, QED 0.5
Compound (SMILES): O=C(Nc1cnn(-c2ccc(C(=O)NC3CNC3)s2)c1)Nc1ccccc1Cl
InChIKey: SKRFBRFSMJDVQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using ATF2 as substrate after 22 mins in presence of ATP by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.89, ALogP 2.93, HBA 6, HBD 4, PSA 100.08, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4nc[nH]c34)c(F)c2)no1
InChIKey: LKUGGAGLSLEDSQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 410.41, ALogP 4.82, HBA 6, HBD 3, PSA 117.96, QED 0.44
Compound (SMILES): CCOc1ccc(-c2cccc(NC(=O)N(C)C)c2)cc1
InChIKey: VTYRSXZFEDKEAC-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of recombinant murine ATGL expressed in Escherichia coli XL-1 lysates
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.36, ALogP 3.85, HBA 2, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2nc(-c3cc(OC)cc(OC)c3)ccc12
InChIKey: LCUHSQCVNLEAHT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 443.46, ALogP 4.02, HBA 6, HBD 3, PSA 118.23, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(C)=O)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UINJKEAZXPNBKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 527.63, ALogP 4.63, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): CCN(CC)CCc1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(OC)cc2)n1Cc1ccc(OC)cc1
InChIKey: LPEDGKGPAPIVNH-JVETVIRESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 688.83, ALogP 4.83, HBA 9, HBD 3, PSA 150.19, QED 0.09
Compound (SMILES): CCOC(=O)CCCNc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: AJNMIBNOLBYBFA-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 369.39, ALogP 2.03, HBA 10, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): CC(C)OCCCNC(=O)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: LALDSUXUZYVCSO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.41, ALogP 3.17, HBA 4, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12
InChIKey: ACSDSFPAGHERCC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.32, ALogP 2.37, HBA 5, HBD 5, PSA 131.52, QED 0.48
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LQZVIKDHXXQPKJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 374.26, ALogP 2.77, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: ACPURVIILGKNKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 70.45 nM (pChEMBL 7.150000095367432)
Descriptors: MW 518.64, ALogP -0.04, HBA 11, HBD 1, PSA 116.26, QED 0.51
Compound (SMILES): N#Cc1ccc(Nc2cc(Nc3ccc(O)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: BMKFGAHHGQXNGF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.42, ALogP 5.21, HBA 6, HBD 3, PSA 93.86, QED 0.41
Compound (SMILES): Cc1cnc(Nc2ccc3c(n2)CCN(CCCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: QHTYRVSKALHZIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 407.52, ALogP 3.11, HBA 8, HBD 2, PSA 91.99, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1[C@H](C)NC(=O)Cn1nc2ncccn2c1=O
InChIKey: AXFOWRZXFWXOIL-NSHDSACASA-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 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIKey: KHCFKCPXXJQHMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 404.76, ALogP 3.63, HBA 6, HBD 2, PSA 97.2, QED 0.53
Compound (SMILES): CSc1nc(N[C@H](C(C)C)C2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1
InChIKey: JGOKYPZTZLMZSB-QZUDQQPUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C (unknown origin)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.55, ALogP 1.67, HBA 9, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(Oc3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: OHJVLBKGOHFCKV-BXKOMVMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 836.95, ALogP 6.8, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(C)cc32)c1
InChIKey: KLJIRNNLIPCYIE-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 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 441.49, ALogP 4.29, HBA 6, HBD 0, PSA 77.04, QED 0.46
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc3c(s2)CCCC3)CC1c1ccnc2ncnn12
InChIKey: CITSEULZEGDDHR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 2.11, HBA 7, HBD 0, PSA 83.7, QED 0.65
Compound (SMILES): COC(=O)c1nn(C)c2c(C)cc(Nc3nccc(-c4cc(CN(C)C)n(C)n4)n3)cc12
InChIKey: LIKKXZUFDFQHPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate-based planar patch clamp method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 434.5, ALogP 2.66, HBA 10, HBD 1, PSA 102.99, QED 0.46
Compound (SMILES): COc1cccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)c1OC
InChIKey: OKEASALJUMYWFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.41, ALogP 2.48, HBA 8, HBD 0, PSA 76.75, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(OCCN(C)C)ncc3C2)c(O)cc1O
InChIKey: OTXKZRQYISKVGN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 400.48, ALogP 2.15, HBA 7, HBD 2, PSA 99.02, QED 0.77
Compound (SMILES): CNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: BBMZMJUGZDHJCS-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY47
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.4, ALogP 1.97, HBA 8, HBD 1, PSA 100.28, QED 0.75
Compound (SMILES): NC(=O)C[S@+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: YEAQNUMCWMRYMU-NRFANRHFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 309.34, ALogP 2.29, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): COc1cc2c(c(OC)c1OC)CN(CCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: ZRFOPTQGWLPDCQ-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 531.65, ALogP 4.86, HBA 9, HBD 0, PSA 84.92, QED 0.25
Compound (SMILES): Fc1c(Nc2ncnc3cc4c(cc23)OCCO4)ccc(Cl)c1Cl
InChIKey: RAGDBHLFUMJKOB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human U87 cells assessed as heparin/human EGF stimulated phosphorylation after 1 hr by immunoblotting analysis
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 366.18, ALogP 4.59, HBA 5, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): CN1CCc2cc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)sc2C1
InChIKey: FCRFEQJWMHAIBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 382.13 nM (pChEMBL 6.420000076293945)
Descriptors: MW 346.84, ALogP 2.8, HBA 5, HBD 1, PSA 63.63, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: GJWKPQJNLQEXMW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.83, ALogP 4.25, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: FURXPGXFOFXDJB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.39, ALogP 4.31, HBA 3, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): Cc1ccc(C)c(Nc2ccnc3ccc(-c4ccc(C#N)nc4)cc23)c1
InChIKey: ZLTNIVIPRNLONZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 350.43, ALogP 5.53, HBA 4, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C(N)=O)(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: GRHFUMGZGIQUIB-WQMDITGMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membrane by scintillation counting method
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 441.57, ALogP 3.72, HBA 5, HBD 3, PSA 102.01, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3nccc4ccccc34)c(F)c2)no1
InChIKey: ATDNCRLNUWIUST-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 6.1, HBA 5, HBD 2, PSA 89.28, QED 0.42
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3CCCC(=O)NO)cn1
InChIKey: MCKWUNRIELAJTF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full-length recombinant p110alpha/p85alpha co-expressed in baculovirus expression system using PIP2:PS lipid as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.42, ALogP -0.01, HBA 11, HBD 3, PSA 157.2, QED 0.38
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C/C(=O)Nc1ccc(Cl)cc1)C(=O)OC2
InChIKey: UYWWATMWRMNMPI-HWKANZROSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli assessed as apparent inhibition constant using NAD as substrate by fluorescence assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.82, ALogP 3.77, HBA 5, HBD 2, PSA 84.86, QED 0.6
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: QVWPBMMSMXDEAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K9 cell membranes measured after 3 hrs by radioligand competition binding assay
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 860.14, ALogP 8.22, HBA 7, HBD 2, PSA 106.69, QED 0.08
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccn2)c2ccccc2)c1O
InChIKey: WGCZFXAKLXHOOD-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.34, ALogP 2.43, HBA 6, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): Cc1ncc2c(n1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: DEYTUKVKDCUEPZ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.36, ALogP 2.48, HBA 5, HBD 2, PSA 86.55, QED 0.89
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(Cl)cc24)C3)nc1C(F)(F)F
InChIKey: JMSXCJHWSPPQRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.92, ALogP 3.45, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccn6)nccc5[nH]4)c3c2)c1
InChIKey: XNPFDZDYOVFIRM-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.52, ALogP 4.73, HBA 6, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: SUQBHZSJXAKKQX-MSQADJIASA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S immunoproteasome beta 2 trypsin-like activity in human H226 cell using Z-LRR-aminoluciferin as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 133.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 736.82, ALogP 4.94, HBA 9, HBD 4, PSA 189.98, QED 0.09
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccn2)CC1
InChIKey: ZCVJLFXHXPOQPS-CPNJWEJPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.37, ALogP 1.86, HBA 6, HBD 1, PSA 103.97, QED 0.51
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1C(F)(F)F
InChIKey: NAZYSPXPKMRCHP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 392.4, ALogP 4.76, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3cccc(Cl)c3)c(C3CCCC3)nc21
InChIKey: SGRYPTZJTSUNHD-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.89, ALogP 4.55, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccncc3)oc12
InChIKey: UMOCVYFTSVZZHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 363.37, ALogP 4.03, HBA 6, HBD 0, PSA 70.79, QED 0.51
Compound (SMILES): C=CC(=O)N1CCCC(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)C1
InChIKey: QSKCZEFIQCPTOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at Km concentration
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 523.61, ALogP 6.09, HBA 4, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5cnccc5[nH]4)c3n2)c1
InChIKey: MQTOBSYNSSPINH-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 313.32, ALogP 2.96, HBA 5, HBD 2, PSA 96.03, QED 0.52
Compound (SMILES): C/N=C(\C)c1c(O)c2ccccc2oc1=O
InChIKey: DFTZIWPBHSMDBV-NTUHNPAUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.22, ALogP 1.94, HBA 4, HBD 1, PSA 62.8, QED 0.59
Compound (SMILES): COC(=O)CC[C@@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NIGWAKMPTZHINX-DGWZTRNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHOK1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.55, ALogP 4.7, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CN(C)c1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: KGZIGXBASPDPSX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.41, ALogP 3.63, HBA 5, HBD 2, PSA 86.38, QED 0.52
Compound (SMILES): c1ccc(Cn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: OFNSJOLRFUBTHZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 5.3, HBA 3, HBD 0, PSA 30.71, QED 0.45
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cnn(-c2ccc(F)cc2F)c1
InChIKey: BIQOJTRPLHCSNS-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 388.46, ALogP 3.68, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C#N)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: JZWWXZZALUYFOO-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 554.59, ALogP 3.38, HBA 9, HBD 2, PSA 151.53, QED 0.38
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)CC2(N)CCCC2)c1
InChIKey: QCTDTIWEDRKMJK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.62, ALogP 4.47, HBA 7, HBD 2, PSA 97.27, QED 0.42
Compound (SMILES): Fc1ccc(COc2nc3ccccc3s2)cc1
InChIKey: IWQWSRKRYKFJRG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 259.31, ALogP 4.01, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CC(Nc1cc(C)nc3nc(C(C)(F)F)nn13)CC2
InChIKey: UXWIWOAVBAZMCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 373.41, ALogP 3.52, HBA 6, HBD 1, PSA 64.34, QED 0.76
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(-c2ccc(-c3ccco3)cc2)noc1C)CCC(=O)O
InChIKey: CCRFXCIVRWOSHA-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Modulator activity at GAL4-fused human PPARalpha LBD (unknown origin) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 457.53, ALogP 6.69, HBA 5, HBD 1, PSA 85.7, QED 0.27
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: BTPLKKFXNSVBSU-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 502.58, ALogP 6, HBA 6, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC(F)(F)F
InChIKey: PUTTWXCQFZTZSR-QRQCRPRQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.51, ALogP 4.22, HBA 5, HBD 3, PSA 68.87, QED 0.33
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cccc(S(N)(=O)=O)c2)sc2nc3ccccc3n12
InChIKey: TZFIMSYOLCBXAQ-MDZDMXLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 392.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 412.5, ALogP 3.31, HBA 7, HBD 2, PSA 106.56, QED 0.39
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: PGJDRJZEWPXQFL-UHFFFAOYSA-J
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35795
Assay: Inhibition of rat NTPDase2 expressed in CHO cells using ATP as substrate incubated for 10 mins by UV absorbance method
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 854.24, ALogP 3.1, HBA 17, HBD 8, PSA 352.4, QED 0.07
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCC[C@@H](O)C3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FPKMDSYENNGYGH-WMLDXEAASA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 479.46, ALogP 2.23, HBA 8, HBD 2, PSA 101.1, QED 0.56
Compound (SMILES): c1ccc(Cc2c[nH]c3ncccc23)cc1
InChIKey: GZMFYYLEABBTHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type N-terminal NH-tagged and avi-tagged dephosphorylated human c-MET (956 to 1390 residues) expressed in Sf21 cells using poly (Glu,Tyr) and ATP as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 208.26, ALogP 3.15, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Cc1ccc(CN2CCC(C(O)c3ccc(F)cc3)CC2)cc1
InChIKey: HIDIHXWCEJTAGO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated for 60 mins in presence of [3H]-(+)-pentazocine by radioactivity method
Measurement: Ki > 854 nM (pChEMBL 6.068999767303467)
Descriptors: MW 313.42, ALogP 4.08, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3ccc(-c4ccccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)CCCC1
InChIKey: POKUWNWQFRVYGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromotography. 15 ug/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat# G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer).
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 636.63, ALogP 9.27, HBA 3, HBD 0, PSA 43.37, QED 0.14
Compound (SMILES): O=C(Nc1ccc(CN2CCCC2)cc1)c1n[nH]c2ccc(-c3cnn(C4CC4)c3)cc12
InChIKey: UOVMYCSVDGDWRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay: GSK3β: Each compound is dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves from 10 M to 0.0003 M) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 1536-well black-walled round bottom plates (Corning).The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.52, ALogP 4.61, HBA 5, HBD 2, PSA 78.84, QED 0.47
Compound (SMILES): CC(=O)N(Cc1ccc(OCCF)cc1)c1cc(C)cc(C)c1
InChIKey: SMDPUIFGFBDHNM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 315.39, ALogP 4.2, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-TZPCGENMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1117.33
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Br)c1)c1cccc2cn[nH]c12
InChIKey: SNSKMLAOMNPYLM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in HEK293 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 349.16, ALogP 3.71, HBA 3, HBD 3, PSA 73.3, QED 0.29
Compound (SMILES): CC(=O)N(C)c1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: KRGLTEGRRGTLAH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.54, ALogP 4.18, HBA 6, HBD 0, PSA 62.99, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(c3nc(-c4ccccc4)c[nH]3)CC1)c(=O)n2C
InChIKey: YJLZGTAAHBSPLP-RUZDIDTESA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 583.74, ALogP 2.51, HBA 10, HBD 2, PSA 123, QED 0.31
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCCCCCCCCCCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: RMRJQGIOQJFQGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 843.03, ALogP 10.28, HBA 10, HBD 2, PSA 147.18, QED 0.05
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2cc([N+](=O)[O-])ccc2O1
InChIKey: RGJUMUZTONCAMS-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@@H](Nc3ncnn4ccc(C(C)C)c34)CC2)CC1
InChIKey: FQBRQRVXPUQKLG-HDICACEKSA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.53, ALogP 2.74, HBA 6, HBD 1, PSA 65.77, QED 0.88
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: ZQGNMNYQRQZAKJ-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1135.71
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(C(F)(F)F)c4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XLDPNIWFGJCOTN-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 519.52, ALogP 6.68, HBA 3, HBD 2, PSA 86.29, QED 0.31
Compound (SMILES): O=C(Nc1cnccc1NC(=O)C1CC1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: DLBLWFYPWSQYDL-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 495.59, ALogP 4.61, HBA 6, HBD 3, PSA 115.9, QED 0.34
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)[C@H]2CN(c3ccc(C4CC4)nc3)CCO2)n1
InChIKey: YFDUEWUWHYXMLI-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 expressed in baculovirus expression system
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 433.52, ALogP 3.04, HBA 8, HBD 1, PSA 98.06, QED 0.64
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(Br)c1
InChIKey: ZGXKAZRUQQNMKC-AYCKEJKLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Leu-Arg-AMC as substrate measured after 20 mins
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 554.87, ALogP 5.06, HBA 4, HBD 2, PSA 91.22, QED 0.37
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccs6)cncc5[nH]4)c3c2)c1
InChIKey: ATCRPFARXFTGJS-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.53, ALogP 5.04, HBA 7, HBD 3, PSA 125.13, QED 0.33
Compound (SMILES): CCC(C)n1c(=O)c(N2CCN(C)CC2)nc2cnc(N(C)C3CCCCC3)cc21
InChIKey: OQRZEMUOCWKWPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 412.58, ALogP 3.28, HBA 7, HBD 0, PSA 57.5, QED 0.75
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cncs5)ccc4cn3)ccn2)CC1
InChIKey: CLCOXKPSXJXFRP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.54, ALogP 3.76, HBA 7, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): Cc1cccc(Cc2cn(CCCCCC(=O)NO)c3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: RZYYRNCRJHLOOR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 445.56, ALogP 5.88, HBA 5, HBD 2, PSA 80.29, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIKey: DOAKLVKFURWEDJ-QCMAZARJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1620.69
Compound (SMILES): O=c1c2ccccc2oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: DTEPKYSLLWLWRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using ATCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 393.53, ALogP 5.76, HBA 4, HBD 0, PSA 42.68, QED 0.36