lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(CC)c1=O
InChIKey: QTIVTZLLONAWRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.46, ALogP 3.26, HBA 5, HBD 1, PSA 91.96, QED 0.73
Compound (SMILES): C[C@H]1CN(C)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: CMNDKWKCXCSRGN-NSHDSACASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.37, ALogP 0.38, HBA 7, HBD 0, PSA 67.15, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(N)=O)C(C)C)C(C)C
InChIKey: QQOBZWPITIHPJB-MOLOGISQSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 4077.93
Compound (SMILES): OC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1CO
InChIKey: SDFOIQYLNUOVHD-NXEZZACHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 2437 nM (pChEMBL 5.610000133514404)
Descriptors: MW 384.57, ALogP 0.32, HBA 8, HBD 2, PSA 65.4, QED 0.51
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: YZFGOJPPWBYOSZ-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 813.92, ALogP 0.53, HBA 9, HBD 8, PSA 288.08, QED 0.04
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(-c4cc[nH]n4)c3)OCCCCOc3ccccc3C(=O)N2)CC1
InChIKey: FTBAHFVCCAJWIT-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 1105.7 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.54, ALogP 3.14, HBA 6, HBD 3, PSA 129.13, QED 0.52
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3cccs3)nn3cc(Cl)ccc23)n1
InChIKey: JWQTXWDAUYQZIY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.83, ALogP 4.4, HBA 5, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIKey: SKVJNFZVNCSCEW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 488.53, ALogP 3.16, HBA 8, HBD 3, PSA 134.88, QED 0.27
Compound (SMILES): C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc4ccoc4c(O)c3oc12
InChIKey: VSBRZDVIDWVOEU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B pre-incubated for 10 mins before pnitrophenyl phosphate substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 352.34, ALogP 4.27, HBA 6, HBD 3, PSA 104.04, QED 0.28
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Br)cc3)cc2F)ncn1
InChIKey: ICIWAFWWIKERAV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.25, ALogP 4.86, HBA 5, HBD 3, PSA 88.17, QED 0.54
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC(F)(F)C2)cc1
InChIKey: SYYLWEQOPOZEHZ-FPYGCLRLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 435.48, ALogP 4.38, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(Cl)c3cc(-c4cccc(Cl)c4F)ccc32)cc1F
InChIKey: LXXYAHLRTDDVCL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 530.77, ALogP 5.62, HBA 5, HBD 1, PSA 81.06, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: PBYIKSYOBBUMQO-YTAGXALCSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1183.39
Compound (SMILES): O=C(C[C@]1(O)CC[C@@H](Cc2ccc(F)c(F)c2)CC1)Nc1ccc2[nH]c(=O)oc2c1
InChIKey: ZLXNMHCZSQLQMV-NHPVSCMHSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.42, ALogP 3.89, HBA 4, HBD 3, PSA 95.33, QED 0.59
Compound (SMILES): N[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: XFTWUNOVBCHBJR-ZLUOBGJFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin) using nitrocefin as substrate incubated for 5 to 10 mins by spectramax reader analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 307.26, ALogP -3.04, HBA 7, HBD 7, PSA 199.28, QED 0.2
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)Cc3ccn[nH]3)c2C(N)=O)C(C)(C)O1
InChIKey: XRAUHKLEJGTQLM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 362.45, ALogP 2.34, HBA 5, HBD 3, PSA 110.1, QED 0.78
Compound (SMILES): COCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@@H]3[C@@H](CC[C@]4(O)C2)[C@@]2(O)CC[C@H](CO)[C@@]2(C)C[C@H]3OCOC)O[C@H]1C
InChIKey: UDOKEOMMNSMDDB-YPRSVCICSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P07340
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 700.86, ALogP 2.85, HBA 13, HBD 3, PSA 152.99, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)N(CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: LPAURJRUPKHUSF-ZJYHGZGPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 2188.42
Compound (SMILES): CC(C)[C@@H](C)CC(=O)[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: APLFDKJVLZDUIA-IZRAOYCKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 412.66, ALogP 6.73, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CCCN2)c1.Cl
InChIKey: SHBJFWVCFPVGDX-HIYIHDMKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 451.61, ALogP 3.4, HBA 4, HBD 3, PSA 81.67, QED 0.49
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(c4ccccn4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: VMSIIOOXZUWIAD-IAPPQJPRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 473.64, ALogP 4.39, HBA 5, HBD 0, PSA 25.85, QED 0.53
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3nccs3)c12
InChIKey: JYXBVOYUHLCRCC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 374.42, ALogP 4.69, HBA 5, HBD 2, PSA 79.12, QED 0.48
Compound (SMILES): COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2/C=N\O)cc1.[I-]
InChIKey: JIUUCJLWVLJTAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 506.63, ALogP 3.03, HBA 6, HBD 2, PSA 100.04, QED 0.12
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)CCc1cccc(Cl)c1
InChIKey: CFHKCHYUZRXLQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase V106A mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.25, ALogP 3.06, HBA 4, HBD 1, PSA 71.93, QED 0.77
Compound (SMILES): O=C(OC[C@@H](O)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: RUMLZGZNEOWGME-CLWVCHIJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 399.34, ALogP 2.72, HBA 5, HBD 1, PSA 67.59, QED 0.8
Compound (SMILES): CSc1sc(C(=O)O)c2c1-c1sncc1CC2
InChIKey: HUJOQYSJVADDBN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.4, ALogP 3.39, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): N=C(N)NC(=O)OCc1cccc(N2CCN(C3CCOCC3)CC2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: VTOGAJYLOQWSEY-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.45, ALogP 1.11, HBA 6, HBD 3, PSA 103.91, QED 0.55
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCCCC2)cc1)c1ccccc1
InChIKey: RMIZTUQZGNAVJK-KTMFPKCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system preincubated for 10 mins followed by FAM-labeled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 137.51 nM (pChEMBL 6.860000133514404)
Descriptors: MW 532.64, ALogP 6.18, HBA 6, HBD 2, PSA 75.6, QED 0.22
Compound (SMILES): CCN(C)c1nc2c(Cn3nc(C(=O)O)cc3C)cc(Cl)cc2s1
InChIKey: AQPNJRKVJFGJIP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.86, ALogP 3.66, HBA 6, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2C(F)(F)F)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: VDDJMIICHGUNIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.56, ALogP 6.06, HBA 4, HBD 1, PSA 44.81, QED 0.38
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CNCC4)cn1
InChIKey: TZKJIFOYAQRUDT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.4, ALogP 0.25, HBA 9, HBD 2, PSA 106.49, QED 0.68
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCC[C@@H]3CO)nc2)c1.Cl.Cl
InChIKey: BFILLIIJBSZIRD-ZEECNFPPSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.44, ALogP 1.02, HBA 6, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOCCCCc2ccccc2)C1
InChIKey: HMBLGIYYEVWFCT-XMMPIXPASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 435.61, ALogP 4.55, HBA 5, HBD 1, PSA 48.19, QED 0.4
Compound (SMILES): CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: AZMOSMZXKJAPQI-GSBAOENYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 85360 nM (pChEMBL 4.070000171661377)
Descriptors: MW 369.47, ALogP 3.04, HBA 5, HBD 2, PSA 77.92, QED 0.48
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccccc1F
InChIKey: LYPDEADXVSVYJI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 237.32, ALogP 3.22, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(C)(CCO)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCC=C2Cl)c1O
InChIKey: FLUGYHKXTGKFAD-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.35, ALogP 3.39, HBA 5, HBD 4, PSA 115.73, QED 0.51
Compound (SMILES): CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(OC)c1
InChIKey: UADPILRJQDAKRH-RYUDHWBXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 260.29, ALogP 1.44, HBA 4, HBD 1, PSA 73.56, QED 0.89
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N(C)C2=O
InChIKey: CHAKVDDAHQGTLR-IBGZPJMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 (unknown origin) using biotinylated acetyl-histone H4 peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.38, ALogP 4.13, HBA 3, HBD 0, PSA 46.34, QED 0.71
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: YMBMZGJMSVVTRS-GEZASTSDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 604.07, ALogP 4.9, HBA 9, HBD 4, PSA 168.81, QED 0.23
Compound (SMILES): COC(=O)c1ccc(OCCN2CCOCC2)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: FJFDLLGXWZXSGF-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 526.67, ALogP 4.92, HBA 7, HBD 1, PSA 86.33, QED 0.42
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: RRBYJBJQLCHSIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.5, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)C1
InChIKey: WVQMNFHYJBWNDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition measured after 2 mins by enzyme-immunoassay
Measurement: IC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 218.21, ALogP 1.14, HBA 4, HBD 1, PSA 69.97, QED 0.72
Compound (SMILES): COc1cccc(/C=C/CN(C)Cc2coc3ccccc23)c1.Cl
InChIKey: FNGXNDKICYHLLU-WVLIHFOGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.39, ALogP 4.59, HBA 3, HBD 0, PSA 25.61, QED 0.67
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(NC(=O)C3CCC3)C2)n[nH]1
InChIKey: WFZQSICPYNAMNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.39, ALogP 1.66, HBA 3, HBD 2, PSA 78.09, QED 0.89
Compound (SMILES): CC(=O)[C@]1(O)CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: NTGOOMPVIVWMNT-YGUNCSITSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of full-length mouse 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 1 hr by scintillation proximity assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.58, ALogP 3.71, HBA 4, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: DESQZIAZKRCCHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human H1299 cells assessed as decrease in HPV LCR-E2-EP400-mediated transcriptional repression after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.49, ALogP 5.11, HBA 5, HBD 2, PSA 93.19, QED 0.39
Compound (SMILES): Fc1ccc2nc(Nc3ccc4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)c2c1
InChIKey: RADMAXPUGOGVDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.48, ALogP 5.52, HBA 5, HBD 4, PSA 94.31, QED 0.28
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CC3(C2)CC(F)(F)C3)cc1
InChIKey: KSBYMLQXBAWDKJ-LJAQVGFWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.51, ALogP 5.01, HBA 3, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c2ncccc12
InChIKey: OEXQIMPFJDEHNN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A light chain (425 amino acids) using SNAP-25 as substrate preincubated for 20 followed by substrate addition measured for 25 mins by FRET analysis
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 334.78, ALogP 3.39, HBA 4, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): CC(=O)c1ncc(Sc2cccc(Cl)c2Cl)s1
InChIKey: OQLWPGNJUFXQAH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.22, ALogP 4.8, HBA 4, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): Oc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: KIYNHUKBQAQLPO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.3, ALogP 2.91, HBA 5, HBD 2, PSA 87.83, QED 0.61
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3nnn(C(C)c4ccc5nc(-c6cnn(C)c6)ccc5c4)c3n2)cc1F
InChIKey: HODAFGXNAUZZOU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 507.53, ALogP 3.95, HBA 9, HBD 1, PSA 116.3, QED 0.38
Compound (SMILES): Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(Br)cc1
InChIKey: IRDCNBGZRDOIIL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 388.27, ALogP 2.78, HBA 6, HBD 0, PSA 56.07, QED 0.69
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C#N)cc4)nn3c2)cc1
InChIKey: RBQKELFVIZDWRC-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Competitive displacement of [3H]-TAK-875 from full length human recombinant GPR40 expressed in HEK293 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 436.47, ALogP 4.43, HBA 6, HBD 1, PSA 100.51, QED 0.43
Compound (SMILES): Nc1n[nH]c(N2CCC(NC(=O)Nc3ccc(Br)cc3)CC2)n1
InChIKey: KFPGZNNISIWCDH-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.25, ALogP 1.94, HBA 5, HBD 4, PSA 111.96, QED 0.65
Compound (SMILES): OCC(c1ccccc1)N1CCCN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIKey: STOGBMWLXSWHAE-QBHOUYDASA-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 membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.57, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): O=C(O)c1ccnc2cc(C(OCC3CCC(F)(F)CC3)c3ccccc3Cl)[nH]c12
InChIKey: OZTBUBVWGCXOMR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Binding affinity to ARID/PHD1/Zn binding domain truncated human N-terminal His-SUMO-tagged KDM5A (1 to 588 residues) expressed in Escherichia coli by ITC
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.87, ALogP 5.85, HBA 3, HBD 2, PSA 75.21, QED 0.51
Compound (SMILES): CN(C)C(=O)N1CCN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)CC1
InChIKey: VUQPWXAOMODNHZ-DEOSSOPVSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.56, ALogP 2.63, HBA 8, HBD 1, PSA 117.51, QED 0.61
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNCC3CCOCC3)cc1)[C@H]1CCCc3cccnc31)C2
InChIKey: SGYSZCMQJNBMFO-ZWXJPIIXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 510.73, ALogP 5.19, HBA 5, HBD 2, PSA 49.42, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UMDRKYUTMJTMCI-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 by stopped flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 493.63, ALogP 2.86, HBA 5, HBD 3, PSA 107.77, QED 0.45
Compound (SMILES): Cn1nnnc1/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: YUUWIHXRIQHLBM-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.5, ALogP 5.47, HBA 8, HBD 2, PSA 93.29, QED 0.38
Compound (SMILES): CCCc1ccc(COc2cc3c(cc2C)C(C)=C(CN2CC(C(=O)O)C2)CC3)c(OC)c1
InChIKey: FZQLQYZFOIAEPU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.59, ALogP 5.27, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CN(C)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: AOYNWFHGICJXIM-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 299.4, ALogP 3.56, HBA 4, HBD 1, PSA 37.27, QED 0.8
Compound (SMILES): COC[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: CJMZQVRZKALNOE-GJZGRUSLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 355.39, ALogP 2.01, HBA 6, HBD 1, PSA 72.92, QED 0.9
Compound (SMILES): CNC(=O)c1ccc2nccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2c1
InChIKey: HJDWXPNECPMBHO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 447.49, ALogP 5.02, HBA 5, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-c3cccc(OC)c3OC)c2)c1OC
InChIKey: VONDKCCTQLLMFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cell membranes after 30 mins
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 408.45, ALogP 4.41, HBA 6, HBD 1, PSA 78.91, QED 0.62
Compound (SMILES): O=C(Oc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: ISCNWQHQPIFCQW-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.52, ALogP 4.75, HBA 6, HBD 1, PSA 89.21, QED 0.53
Compound (SMILES): COc1cc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc2c(OC)c1OC
InChIKey: KYEFGAVNNYKOPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 423.47, ALogP 1.35, HBA 9, HBD 2, PSA 122.74, QED 0.47
Compound (SMILES): O/N=c1\cc(-c2cc3cnccc3cn2)oc2ccccc12
InChIKey: IGQHPYKYEOLMEY-XSFVSMFZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.29, ALogP 3.33, HBA 5, HBD 1, PSA 71.51, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(CN2CCO[C@H](C)[C@H]2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: JCYVCUQLJYFUFA-KZVXBFFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.44, ALogP 3.13, HBA 9, HBD 2, PSA 113.35, QED 0.49
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: LGZFUXSDGGGPHG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.5, ALogP 3.45, HBA 6, HBD 1, PSA 84.54, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(N3CC(=O)N([C@@H](CC(C)C)c4nc5ccc(C(=O)O)cc5n4C)C3=O)cc2)cc1
InChIKey: UAVRDUSQIDDMMV-SANMLTNESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 75300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 542.59, ALogP 5.63, HBA 7, HBD 1, PSA 114.2, QED 0.27
Compound (SMILES): Cc1cc(-c2sc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: VPAANHFSDVELKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 408.42, ALogP 5.27, HBA 3, HBD 1, PSA 55.98, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(C2CC2)n1
InChIKey: PYHYFXUZMSOPCS-RDTXWAMCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 406.49, ALogP 3.61, HBA 6, HBD 0, PSA 88.34, QED 0.75
Compound (SMILES): COc1cccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)c1
InChIKey: JYEQZSDPTOLHIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 399.52, ALogP 2.63, HBA 6, HBD 0, PSA 54.78, QED 0.66
Compound (SMILES): CCCCCCSc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LMOFQBADRKLTTE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 523.74, ALogP 5.98, HBA 5, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)C2CC2)C1
InChIKey: FEWYOEFWRYEMQU-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 321.41, ALogP 1.01, HBA 5, HBD 2, PSA 90.98, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)C(F)(F)F)sc2c1CCCCC2
InChIKey: VLOZEPBBNGARLB-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.41, ALogP 5.41, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): COc1cc(O)c2c(C)c(-c3ccccc3)c(=O)[nH]c2c1
InChIKey: QVLUSGLOVSXNKF-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus 1199B NorA assessed as reduction in ethidium bromide efflux by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 3.22, HBA 3, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1c[nH]c2ncccc12)C(=O)O
InChIKey: KUURPSPCGMMTRS-QHGLUPRGSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 313.25, ALogP 0.63, HBA 5, HBD 5, PSA 149.53, QED 0.49
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCCC4)CC3)c2c1
InChIKey: BSPDIFWVOYZERR-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.43, ALogP 3.32, HBA 5, HBD 1, PSA 64.84, QED 0.94
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccccc3)n2)C1
InChIKey: ZWEMGIQYCJPRLW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.29, ALogP 3.9, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)c1cccnc1
InChIKey: VWBDGXJRQZDLRV-CSKARUKUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)cnc1Oc1ccc(F)cc1F
InChIKey: CPPJYPBEKJVVAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 465.48, ALogP 3.68, HBA 7, HBD 1, PSA 99.52, QED 0.54
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)[nH]3)c2c1N
InChIKey: PKWNVJACGRHTKQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.59, ALogP 4.61, HBA 7, HBD 2, PSA 103.54, QED 0.45
Compound (SMILES): CCN(CC)CCCCCCCCOc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: MTLAAHSBOUTZHH-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 377.53, ALogP 4.85, HBA 4, HBD 1, PSA 59, QED 0.35
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NCCC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: OSXKQNAIYMTBRB-IENVXTDSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 574.05, ALogP 4.91, HBA 9, HBD 4, PSA 151.74, QED 0.19
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCCCC1
InChIKey: BBQRSFBBKNFSJB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.51, ALogP 4.54, HBA 6, HBD 3, PSA 78.94, QED 0.6
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1ccc2[nH]ccc2c1
InChIKey: KIJPDBJCSXUTLH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=c1[nH]c(-c2cccc(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: AHVNOYSSTVMABS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 4066 nM (pChEMBL 5.389999866485596)
Descriptors: MW 320.31, ALogP 1.55, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): Cc1ccc(C2=Nc3c(ncnc3S(=O)(=O)c3ccc(C)cc3)[S+]([O-])c3ccc(C)cc32)cc1
InChIKey: ZSAZXSSEGBVAJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length recombinant human GST-tagged p38alpha expressed in Escherichia coli by Z'-Lyte assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.61, ALogP 4.88, HBA 6, HBD 0, PSA 95.34, QED 0.3
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(F)c3)cc2O)n1
InChIKey: MRCRNZHSJMTZFG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 305.29, ALogP 2.54, HBA 6, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(NCCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO
InChIKey: YUXALDSNHVMDFU-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.45, ALogP 2.84, HBA 7, HBD 4, PSA 120.75, QED 0.16
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCNc1ncccn1
InChIKey: XOBOUTUWVDTHMU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 455.59, ALogP 3.25, HBA 8, HBD 3, PSA 98.15, QED 0.28
Compound (SMILES): CCN(CC)CCCC(C)Nc1nc(/C=C/c2cccc(C(F)(F)F)c2)nc2ccc(N)cc12
InChIKey: LNNOOJJGCUSFPZ-SDNWHVSQSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 471.57, ALogP 6.32, HBA 5, HBD 2, PSA 67.07, QED 0.34
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ncccn3)CC2)c1
InChIKey: WQPZTZYCMKZLAF-WAYWQWQTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.41, ALogP 0.42, HBA 6, HBD 2, PSA 121.52, QED 0.73