lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIKey: FTKDVNUZMQOHQA-NGDRWEMDSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 707.76, ALogP 8.15, HBA 7, HBD 0, PSA 71.03, QED 0.22
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)c2c(-c3ccccc3)noc2C)ccc1C
InChIKey: NVSPGEFOYSSGNP-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.53, ALogP 4.24, HBA 5, HBD 1, PSA 92.51, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: ZHNXGSLRMIPQGJ-FVMQRRFMSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1042.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2ncccc2c1
InChIKey: XROZVWPOMYAOQU-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.47, ALogP 4.82, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2c1NCCC2)C(=O)N1CCC(CCO)CC1
InChIKey: WCTDDTRLXFWBRY-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.64, ALogP 0.58, HBA 6, HBD 6, PSA 160.64, QED 0.16
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc2ccccc2c1
InChIKey: YEIBVAVFCWVTQA-JXMROGBWSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(F)cc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YLOYRSFMNLQTKN-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 322.29, ALogP 0.06, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)c1
InChIKey: BKRZYDXKJLEFCP-CTHHTMFSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 331.35, ALogP 1.49, HBA 5, HBD 2, PSA 88.68, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)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: MCAFPCRPYYXZQK-XKIFMCPMSA-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1287.54
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCN(c4ccc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN.Cl.Cl
InChIKey: HWXBGKVIURAJOO-UHFFFAOYSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.98, ALogP 2.74, HBA 7, HBD 2, PSA 115.89, QED 0.51
Compound (SMILES): Nc1ccc(C(=O)O)cc1-c1nc2ccccc2n(Cc2ccccc2)c1=O
InChIKey: BJCJBSRJAAVGCI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.39, HBA 5, HBD 2, PSA 98.21, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CNEYJHUILMFJAR-AVRDEDQJSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 489.54, ALogP 4.93, HBA 4, HBD 2, PSA 82.53, QED 0.58
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)O)C(S)Cc1ccc(Br)cc1
InChIKey: AHQCOPKDZQVSSW-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 407.33, ALogP 4.19, HBA 3, HBD 2, PSA 54.37, QED 0.65
Compound (SMILES): CN1C=CN(C2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: IJHBYPXTQCLIIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 53390 nM (pChEMBL 4.269999980926514)
Descriptors: MW 437.74, ALogP 2.86, HBA 6, HBD 1, PSA 79.11, QED 0.73
Compound (SMILES): O=C(Nc1cnccn1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21
InChIKey: GHELKQXDVLJGBS-IBGZPJMESA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.54, ALogP 2.76, HBA 8, HBD 1, PSA 116.07, QED 0.58
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(CN3CCC(C)CC3)c12
InChIKey: YDARBKORYFGQMH-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis ATCC 25618 H37Rv Pks13 thioesterase domain expressed in Escherichia coli BL21(DE3) using 4-MUH as substrate by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.48, ALogP 5.21, HBA 5, HBD 1, PSA 62.91, QED 0.6
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1c(cnn1C)CC2
InChIKey: RXQSXUFJBOKCAT-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 279.39, ALogP 2.07, HBA 5, HBD 1, PSA 60.91, QED 0.86
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3cc(Br)ccc32)cc1
InChIKey: VUNZTLUHGGDOCD-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 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 490.47, ALogP 4.51, HBA 5, HBD 0, PSA 45.55, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2CN(C(=O)C[C@H]3CC[C@@H](N)CC3)C[C@H]2c2ccc(C#N)cc2)cn1
InChIKey: MVZRCWPQGPWZOV-DWJNZPNVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 92.24, QED 0.8
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4Cc5ccccc5C4)cc3)c12
InChIKey: KFDIBWHWNIGQSX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 383.46, ALogP 4.22, HBA 3, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(Cl)c4)nn3)[C@H]2O)cc1
InChIKey: RIOMVVMNYIEDST-IFLJBQAJSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-1 expressed in Escherichia coli XL1 blue by competitive fluorescence polarization assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 447.94, ALogP 2.68, HBA 8, HBD 3, PSA 100.63, QED 0.55
Compound (SMILES): O=C(CSc1nc2cc[nH]c2c(=O)n1-c1ccccc1)NC1CCCCC1
InChIKey: AZKBRTUKQJPDCK-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 3.25, HBA 5, HBD 2, PSA 79.78, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CNc2cncc3ccccc23)cc1
InChIKey: BZFPDRWAKZILIT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCC[C@]2(c3ccccc3)CC[C@H](NC3CC3)CC2)cc1F
InChIKey: HBEHFCQVYTUQRI-FEHRVWHQSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 534.65, ALogP 5.02, HBA 7, HBD 2, PSA 93.21, QED 0.38
Compound (SMILES): CCCCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: WNODSYGAOAIJFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.43, ALogP 4.25, HBA 3, HBD 3, PSA 82.7, QED 0.59
Compound (SMILES): Fc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1
InChIKey: YABDGLYIQKEODM-KYJUHHDHSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 528.74, ALogP 5.67, HBA 3, HBD 1, PSA 30.87, QED 0.24
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N(CC(=O)N3CCC(N)CC3)c3ccc(C#N)cc3)ccc21
InChIKey: ZLRAJAOUSDXVHY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 481.58, ALogP 1.61, HBA 6, HBD 1, PSA 127.81, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCC5CCCCC5)ncnc43)C2)n1
InChIKey: IORBEYRNTKWGRM-HDICACEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.53, ALogP 3.66, HBA 7, HBD 2, PSA 97.62, QED 0.63
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](Oc2cccc(-c3cc(F)cc(CNCCC(=O)O)c3)c2)CC1
InChIKey: LEBCTUXMGXTLMZ-AFARHQOCSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate incubated for 30 mins followed by substrate addition measured for 2 hrs by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.56, ALogP 6.04, HBA 3, HBD 2, PSA 58.56, QED 0.5
Compound (SMILES): COC(=O)/C=C/Oc1ccc(OC)cc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(C)cc2)[C@@H]1[N+](=O)[O-]
InChIKey: PXYNIZOIKLBUGH-FJPDUDFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 620.66, ALogP 6.01, HBA 8, HBD 0, PSA 117.44, QED 0.07
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccc(F)cc3)no1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JRATXHXGLYFXAD-WKYFEGLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 504.55, ALogP 6.88, HBA 4, HBD 0, PSA 38.5, QED 0.29
Compound (SMILES): CC[C@@H]1c2c(C(N)=O)ncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: AWYSFWYRQPHWJL-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.7, ALogP 3.55, HBA 10, HBD 3, PSA 143.53, QED 0.37
Compound (SMILES): Cc1cn(CCCNc2ccccc2-c2cccc(F)c2)cn1
InChIKey: OJDPYVSLCCZTQX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 309.39, ALogP 4.5, HBA 3, HBD 1, PSA 29.85, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](SCc1cccc2ccccc12)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: FEJPRAOFDSEHTN-HDMCWJFUSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1239.46
Compound (SMILES): N#CC1CCCN(c2ccc([C@@]34c5ccccc5C(=O)N3CCN4C(=O)c3ccc(F)c(F)c3)cc2)C1
InChIKey: FYYDWLXCGYROJZ-NEFVBLPJSA-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 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 498.53, ALogP 4.52, HBA 4, HBD 0, PSA 67.65, QED 0.53
Compound (SMILES): CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: HZDQGBWBFORQGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 431.46, ALogP 4.9, HBA 4, HBD 1, PSA 68.54, QED 0.33
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N1CCNc2cc(O)ccc2S1
InChIKey: CEEOEORRYAZYLP-GFCCVEGCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 311.41, ALogP 2.05, HBA 6, HBD 4, PSA 84.83, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3ccc4ccccc4n3)c12
InChIKey: YQOWCCQSJOJVFU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.44, ALogP 3.82, HBA 6, HBD 2, PSA 81.65, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: LLIOXDFZHJSTMG-XCVCLJGOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 630.3 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.35, ALogP 2.88, HBA 4, HBD 2, PSA 98.49, QED 0.77
Compound (SMILES): CN(C/C=C/c1ccccc1F)Cc1coc2ccccc12.Cl
InChIKey: AUECOWYWABWNMX-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 295.36, ALogP 4.72, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): O=C(COc1ccc(-c2cnco2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OCHXUBOZVDGXJI-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.41, ALogP 5.03, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)c1
InChIKey: PYRQGIOHCHXGEL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 363.37, ALogP 3.28, HBA 5, HBD 3, PSA 114.54, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4nc5c(s4)CN(C)CC5)nc32)c1
InChIKey: YUFAYWQNRFBZQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 549.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.56, ALogP 3.4, HBA 9, HBD 2, PSA 105.04, QED 0.43
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3C[C@H]4CCCN[C@H]4C3)nc12
InChIKey: XFHBKKPTBUHRGC-SKDRFNHKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 313.36, ALogP 0.49, HBA 4, HBD 3, PSA 104.11, QED 0.75
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3C[C@@H](O)[C@@H](O)C3)cc2)c1
InChIKey: AVMNWMSCOPMWAG-WMPKNSHKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 467.59, ALogP 3.09, HBA 6, HBD 2, PSA 87.07, QED 0.53
Compound (SMILES): C[C@H]1CNCCN1C(=O)c1nc(Nc2cc(C3CC3)[nH]n2)c2cc(Cl)ccc2n1
InChIKey: GPOFFPKHCADYGY-NSHDSACASA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): Clc1ccc2nc(Cc3nnc(-c4ccccc4)o3)[nH]c2c1
InChIKey: WAHAMADACDIPDR-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 310.74, ALogP 3.86, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(-c3cccnc3)c2cn1
InChIKey: YXBBGIQQSYFFLN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.43, ALogP 4.5, HBA 4, HBD 2, PSA 79.8, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKSZFHMXHJBINK-MHKQCRJVSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 869.43, ALogP 1.6, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): COc1ccc(C2C[Se]c3ccc(Cl)cc3N2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: GNFJQMZESLSJGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 80100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 523.86
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)COCC5)ccc3C)ccc2n1
InChIKey: PKYOZVHLKBGHID-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Binding affinity to recombinant human pirin by surface plasma resonance method
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.53, ALogP 5.43, HBA 4, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): Clc1ccccc1OC[C@H]1CCCN1c1ccnc2nsnc12
InChIKey: DFGSTBBUQSYXJQ-LLVKDONJSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.84, ALogP 3.79, HBA 6, HBD 0, PSA 51.14, QED 0.72
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(=O)NC(C)(C)C(N)=O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UGLVXQVNWHYFMO-URYYLNOGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 518.63, ALogP 1.19, HBA 8, HBD 5, PSA 151.34, QED 0.33
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccccc3Cl)c2)cc(C(F)(F)F)n1
InChIKey: DZFGYWHFZFSPFS-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 443.83, ALogP 3.43, HBA 6, HBD 0, PSA 81.92, QED 0.58
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCNC3)cc2)cc2sccc21
InChIKey: CMAZUZORDXKXGI-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 [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 447.56, ALogP 4.81, HBA 6, HBD 2, PSA 64.52, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: PVAOSZZIBIZSNT-HBLAKGRZSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 985.29, ALogP 0.21, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): C=CC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC=C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MBSQLJHXZUQLSS-DMJQPPRDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1525.83
Compound (SMILES): Cn1c(C(=O)Nc2ccc(COc3ccncc3)cc2)cc2sccc21
InChIKey: XEBXOXCGPMBYGP-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 [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: OCPKOPHWUIZPTB-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 502.57, ALogP 3.21, HBA 6, HBD 4, PSA 150.54, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)cc1OC
InChIKey: PDSRGLUXNFRKQM-FNORWQNLSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccc(C4CC4)cc23)CC1
InChIKey: KDYOOMNKHFSPSS-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.45, ALogP 3.79, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(OCCN3CCOCC3)cc12
InChIKey: ZZDQKZBQRFBMBW-HKOYGPOVSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.49, ALogP 3.71, HBA 8, HBD 1, PSA 80.32, QED 0.39
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.O
InChIKey: XDJUBZFLFDODNF-PPHPATTJSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C[C@H](N)C(C)C
InChIKey: IZGVMSAOTUPPMM-OCOCNQEESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 486.6, ALogP 4.84, HBA 5, HBD 1, PSA 64.79, QED 0.51
Compound (SMILES): CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1ccc(O)c(C(=O)O)c1
InChIKey: FQMKKDYJAKJVRO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase O (SINGLE PROTEIN), Homo sapiens
UniProt: Q16827
Assay: Inhibition of human recombinant Glepp-1 catalytic domain using DiFMUP as substrate after 30 mins by fluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 483.65, ALogP 7.42, HBA 3, HBD 2, PSA 60.77, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)cc1
InChIKey: MXORSCIUQLIOCT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 503.99, ALogP 5.06, HBA 4, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): CCCCn1c([C@@H](Cc2ccc(OCCc3ccc(Cl)cc3)cc2)NC(=O)OC(C)(C)C)nc2cc(OCCCN(CC)CC)ccc21
InChIKey: WUFBRKDDXDALDU-PGUFJCEWSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of S110B binding to RAGE (unknown origin) by ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 677.33, ALogP 9.03, HBA 7, HBD 1, PSA 77.85, QED 0.11
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C(F)F)c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: OZZYAWZFNLQDDK-ZZXKWVIFSA-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 439.47, ALogP 3.82, HBA 6, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCCCCOc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIKey: SSFVVVBEXCSGDS-MXWIWYRXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.63, ALogP 4.6, HBA 8, HBD 0, PSA 105.2, QED 0.25
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(F)ccc4Cl)CC3)cc2)[C@H]1CC(=O)O
InChIKey: WFIAZYYRGHOSJV-XOBRGWDASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 513.92, ALogP 5.74, HBA 5, HBD 1, PSA 65.37, QED 0.5
Compound (SMILES): COc1ccc(C(=O)CC(=O)CC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: WGILVPQBGLECSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 395.5, ALogP 4.15, HBA 5, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: JWILUIVAYLRFIY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human N-terminal His6-tagged TrkA (440-end residues) expressed in baculovirus infected sf21 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 535.65, ALogP 4.78, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: DYVLARRBNBVUFX-OWOJBTEDSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 256.07
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1)c1ccccc1
InChIKey: OHVIRCSJFFPEGC-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 416.52, ALogP 4.47, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2=CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: UNVTWPGKENJFGV-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 376.46, ALogP 3.18, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): Cc1ccc([C@H]2[C@]34NC(=O)C[C@H]3Oc3ccc(C)cc3[C@@H]4O[C@@]23C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIKey: MMGSVZPHGLLJTP-LPANQVQLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 542.64, ALogP 5.62, HBA 4, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): CCCN1CCC(N(Cc2cc(F)cc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: IEHVAXVEGOKCRG-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.48, ALogP 6.77, HBA 2, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): COc1cc(C[C@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC
InChIKey: YKKJXISLEKOFOH-POYBYMJQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1cnc(N)nc1
InChIKey: ZHWYRZGHNJAOIE-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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 455.59, ALogP 2.96, HBA 8, HBD 3, PSA 112.14, QED 0.3
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: CURRZLCYQYUXNF-BIVBMVOGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1885.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VXTBDJGLSMXUPG-NBZZMDPYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1020.25
Compound (SMILES): N#Cc1c(-c2cccc3ccccc23)cc(-c2cc3c(ccc4ccccc43)oc2=O)nc1N
InChIKey: WXSATZZRXUPMTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 measured after 5 mins by ELISA relative to control
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 439.47, ALogP 6.28, HBA 5, HBD 1, PSA 92.91, QED 0.25
Compound (SMILES): CCCCN(CCCC)C(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: BZRLHYRRPVWAPY-SSEXGKCCSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 657.81, ALogP 5.96, HBA 7, HBD 3, PSA 129.31, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C)cn(C)c1=O
InChIKey: HWMLDUIDGAKXQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 647.78, ALogP 6.25, HBA 7, HBD 3, PSA 121.77, QED 0.19
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: AWLRKHVXMRLDGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.91, ALogP 5.09, HBA 4, HBD 1, PSA 76.37, QED 0.46
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccc(C#N)cc3)c2)cc(C(F)(F)F)n1
InChIKey: XDZARUBGYJMGQY-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 3489 nM (pChEMBL 5.460000038146973)
Descriptors: MW 434.4, ALogP 2.65, HBA 7, HBD 0, PSA 105.71, QED 0.58
Compound (SMILES): O=C(CNS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1)NO
InChIKey: SIUAITXSPNQKLJ-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.13, ALogP 0.48, HBA 5, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): Cc1ccccc1[S+]([O-])c1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: MPVNUDWJSGHMTK-FXIRQEPWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 343.45, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1c(F)cc(F)cc1F
InChIKey: MRHVPKOTVFPHLO-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 = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.3, ALogP 3.5, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): Cc1nc2c(N3CCOCC3)nccn2c1NCc1ccc(-c2ccncc2)cc1
InChIKey: TUUVLAPBTJGKRD-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 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 400.49, ALogP 3.55, HBA 7, HBD 1, PSA 67.58, QED 0.55
Compound (SMILES): O=C1NCCc2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc21
InChIKey: YMQJMPPHSFJMIF-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant Perforin-1 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.55, ALogP 4.84, HBA 5, HBD 2, PSA 88.16, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(NC3CCCCC3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: PJYUPICGPVJRBJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 652.77, ALogP 7.31, HBA 8, HBD 2, PSA 132.57, QED 0.12
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(C(=O)N3CCCC3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: SFQPYBSZYAAVCF-AWKUHMNGSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.32, ALogP -2.3, HBA 12, HBD 6, PSA 244.2, QED 0.2
Compound (SMILES): Brc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: NFJCZGHFENHITA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 516.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 359.29, ALogP 4.62, HBA 3, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OC(=O)c1ccc(F)cc1)CC(=O)N2
InChIKey: WJRJPUSRARXKMP-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 407.37, ALogP 2.23, HBA 8, HBD 2, PSA 127.68, QED 0.5