lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
InChIKey: ZGBUCTIEVJCOTA-UHFFFAOYSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.45, ALogP 2.75, HBA 10, HBD 1, PSA 145.22, QED 0.5
Compound (SMILES): O=C(Nc1ccc2nccc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3
InChIKey: JDUVITZLJUDMKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 169.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.12, ALogP 7.63, HBA 6, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: WCOMYJCAEUEHRN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.45, ALogP 2.94, HBA 6, HBD 2, PSA 95.42, QED 0.76
Compound (SMILES): c1ccc(C2(c3ccccc3)COCC(CNCCOc3ccccn3)O2)cc1
InChIKey: KEMLNXFOLRBJAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in human HeLa cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 390.48, ALogP 3.41, HBA 5, HBD 1, PSA 52.61, QED 0.6
Compound (SMILES): Clc1ccc(CNC2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIKey: SNVYJMWDDMTGPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 349.3, ALogP 4.75, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)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: AHTZJFBHGMTYMT-OUZQGACWSA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1042.34
Compound (SMILES): CC1(N)CCN(c2nc(-c3ccc4cc(Br)ccc4c3)cs2)CC1
InChIKey: IJQCDAAODIMGGK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMW-PTP (unknown origin) expressed in Escherichia coli BL21(DE3) using DIFMUP as substrate preincubated for 20 mins followed by substrate addition measured after 20 mins by phosphatase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.36, ALogP 5.04, HBA 4, HBD 1, PSA 42.15, QED 0.65
Compound (SMILES): CCc1nc2c(C)cc(C3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: CURUUZHLEFADRH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradish peroxidase/choline oxidase coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 587.73, ALogP 4.49, HBA 9, HBD 1, PSA 101, QED 0.34
Compound (SMILES): Cc1ccc2oc(C(=O)N(Cc3cccs3)c3ccn[nH]3)cc2c1
InChIKey: YSZRJGGWSOGQPW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.4, ALogP 4.37, HBA 4, HBD 1, PSA 62.13, QED 0.6
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: AJLSVHJDFCYZDY-VNYTWHDVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 435.95, ALogP 2.15, HBA 5, HBD 1, PSA 73.32, QED 0.79
Compound (SMILES): COc1ccc(Cn2cc(CNc3c4c(nc5cc(Cl)ccc35)CCCC4)nn2)cc1
InChIKey: MIMGVJCCDQKNTC-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 measured after 20 mins by Ellman's method
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 433.94, ALogP 5.03, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)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](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=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](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=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](CCCCN)C(=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](CC(=O)O)C(=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](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: YRALKWCFQZPIAC-KYGNEKHWSA-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 = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 4130.83
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(I)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
InChIKey: OAIPJBOHJDECBD-IBGZPJMESA-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 613.37, ALogP 4.37, HBA 5, HBD 2, PSA 100.45, QED 0.49
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: HQRNKAQTZUDDEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.42, ALogP 4.93, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)Cc2ccc(O)cc21
InChIKey: AKBCPDSPOFQHSR-KPKJPENVSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 75580 nM (pChEMBL 4.119999885559082)
Descriptors: MW 315.17, ALogP 3.98, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CCc1cc(-c2nnc3sc(-c4ccccc4)nn23)n(C)n1
InChIKey: UOQAECBQEUSJEX-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.39, ALogP 2.82, HBA 7, HBD 0, PSA 60.9, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccsc1OC.Cl
InChIKey: XYHLYANRBAAHET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CCO)CC2)C1
InChIKey: CXXBNIZNTNSLHU-CVMIBEPCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using chromogenix AB as substrate after 30 secs by UV-spectrophotometry
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.66, ALogP 0.82, HBA 6, HBD 6, PSA 160.64, QED 0.16
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@H]3F)c2cn1
InChIKey: KYHZWYOJTBVISH-FGZHOGPDSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.54, ALogP 3.67, HBA 6, HBD 4, PSA 117.27, QED 0.43
Compound (SMILES): CCc1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: GPGXNSNEFVREBV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 498.72, ALogP 2.7, HBA 10, HBD 5, PSA 116.64, QED 0.24
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCCCC2)C1
InChIKey: JOYSTGRIDZTHNY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 508.62, ALogP 5.72, HBA 6, HBD 0, PSA 59.19, QED 0.45
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(F)c2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: LLQUXMYKDFUCSC-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 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 322.29, ALogP 0.06, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)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: QWBMYZNGVTYTEC-RBGIAVJZSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1150.31
Compound (SMILES): CCCCCCc1c(O)c2ccccc2oc1=O
InChIKey: JTEHDKFRWHISDV-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 246.31, ALogP 3.62, HBA 3, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(C(C#N)CC(=O)O)s2)c1
InChIKey: FMFXNNHDCXSAPY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.49, ALogP 5.69, HBA 4, HBD 1, PSA 70.32, QED 0.56
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YBHCEYFNGPBHFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 479.99, ALogP 4.27, HBA 3, HBD 1, PSA 100.48, QED 0.45
Compound (SMILES): CN1C=CC(C2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: SEPDPSPSAHPGQK-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 = 83060 nM (pChEMBL 4.079999923706055)
Descriptors: MW 436.75, ALogP 3.3, HBA 5, HBD 1, PSA 75.87, QED 0.74
Compound (SMILES): COc1cc(CN2CCCC2)ccc1O.Cl
InChIKey: IANYTBZRAPJIRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed type inhibition of Electric eel AChE assessed as inhibition constant using acetylthiocholine as substrate after 7 min by Ellman's method
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 207.27, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Cc1cc(Nc2cc(Cl)c(F)c(Cl)c2F)nc(N)n1
InChIKey: GZAUYQOCQSJEOD-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 305.11, ALogP 3.7, HBA 4, HBD 2, PSA 63.83, QED 0.66
Compound (SMILES): NC(=O)c1cccnc1NC(=O)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21
InChIKey: MKQGXUSWHWHSBA-UHFFFAOYSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.58, ALogP 2.46, HBA 8, HBD 2, PSA 146.27, QED 0.49
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1nn(C)cc1CC2
InChIKey: UKEVEUBBJJQOLR-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 279.39, ALogP 2.07, HBA 5, HBD 1, PSA 60.91, QED 0.86
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](SSCc3ccc(CSS[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c4ccccc34)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: OWQRBCCRSUSWTH-ARQUTJHVSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of galectin-3 in C57BL/6 mouse jejunum using SK-5100 as substrate incubated for 30 mins by VAA staining based microscopic analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 933.06, ALogP -4.15, HBA 24, HBD 14, PSA 338.6, QED 0.07
Compound (SMILES): O=C(O)[C@H](CC(=O)C1(S)CCCCC1)Cc1ccc(-c2ccccc2)cc1
InChIKey: KMNQIPOXOHRNFD-FQEVSTJZSA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 382.53, ALogP 5.19, HBA 3, HBD 2, PSA 54.37, QED 0.65
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1SC(F)(F)F
InChIKey: MIVPJMLTMUJBEZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.39, ALogP 5.2, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(c2ccccc2)CC1
InChIKey: CDAYEBKMDIJVNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.49, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(CCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO
InChIKey: XUDWZNDDTLRWKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 residues) expressed in Escherichia coli after 60 to 90 mins by LC/MS analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.58, ALogP 4.24, HBA 7, HBD 4, PSA 137.82, QED 0.13
Compound (SMILES): Cc1c(C)n(C)c2c(=O)n(-c3ccccc3)c(SCC(=O)NC3CCCCC3)nc12
InChIKey: NGRQHJQFWPAFCC-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 424.57, ALogP 3.88, HBA 6, HBD 1, PSA 68.92, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cnccc23)cc1
InChIKey: BXLVGHJILRNLPS-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 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CN[C@H]1CC[C@@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccccc2)CC1
InChIKey: GVJVTZIRACSJPP-LBEPJEHYSA-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 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 508.62, ALogP 4.49, HBA 7, HBD 2, PSA 93.21, QED 0.44
Compound (SMILES): Fc1ccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)cc1
InChIKey: ILDOXTACGLKNNB-KYJUHHDHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 528.74, ALogP 5.67, HBA 3, HBD 1, PSA 30.87, QED 0.24
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3)cc(OC)c1
InChIKey: QAPSQZCEKHBYDI-CYBMUJFWSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.5, ALogP 2.91, HBA 8, HBD 3, PSA 92.29, QED 0.36
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)cc1OC
InChIKey: GJTRIRZIYRVGHG-CALCHBBNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 459.51, ALogP 3.42, HBA 9, HBD 2, PSA 116.08, QED 0.43
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CN(Cc1ccccn1)Cc1ccccn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BNYYCCFVGJGUPF-QBWLCKSBSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of SMAC derived peptide abuRPF-K(5-Fam)-NH2 interaction with recombinant human C-terminal 6His-tagged cIAP1 BIR3 domain (245 to 357 residues) expressed in Escherichia coli BL21(DE3) incubated for 15 mins measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 744.94, ALogP 3.75, HBA 8, HBD 4, PSA 148.66, QED 0.14
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VPTGWYIHBLFZBJ-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 521.72, ALogP 5.73, HBA 5, HBD 2, PSA 88.16, QED 0.46
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-QHFNPVRWSA-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 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1239.46
Compound (SMILES): COc1ccc2cc(-c3cc4ccc(OC)cc4oc3=O)c(=O)oc2c1
InChIKey: FCWUDEWOPNJZGG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 3.58, HBA 6, HBD 0, PSA 78.88, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(Cc2ccc(F)cc2)CC4)cn1
InChIKey: PVZAJABWHOEZKW-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 460.52, ALogP 2.3, HBA 9, HBD 1, PSA 97.7, QED 0.5
Compound (SMILES): COc1cccc(CNc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4cncn34)c2)c1
InChIKey: IGTYMIMUDPIQLJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (44 to 168 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 530.61, ALogP 4.52, HBA 9, HBD 1, PSA 103.93, QED 0.31
Compound (SMILES): C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1
InChIKey: DYRWTUITSIYILW-JTQLQIEISA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.37, ALogP 1.97, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): O=C(COc1ccc(-n2cccc2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: PUMLVOSGOIHOSW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 5.16, HBA 3, HBD 1, PSA 43.26, QED 0.51
Compound (SMILES): C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(OC)c3c(c1)OCO3)O2
InChIKey: UIWUAELYQAENKN-FNINDUDTSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET assay
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 354.4, ALogP 4.7, HBA 5, HBD 0, PSA 46.15, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)C(C)C5)cc4OC)nc32)c1
InChIKey: KOSYHFYRKSADPR-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 = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 539.64, ALogP 4.11, HBA 9, HBD 2, PSA 104.62, QED 0.34
Compound (SMILES): Cn1nnc2c(C(=O)NOS(N)(=O)=O)ncn2c1=O
InChIKey: UJNHBHKVLXJTPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.23, ALogP -3.31, HBA 10, HBD 2, PSA 163.57, QED 0.55
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(C3CCCCC3)[nH]c(=O)c2s1
InChIKey: XDRYQGAMJKDDOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.41, ALogP 3.73, HBA 4, HBD 2, PSA 74.43, QED 0.76
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2cccnc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: JRIZGBPBSCTMPS-SIKLNZKXSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 562.98, ALogP 4.49, HBA 8, HBD 3, PSA 126.49, QED 0.4
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: ZQFLHGYVBVENDD-HKUYNNGSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.5, ALogP 4.53, HBA 5, HBD 2, PSA 68.82, QED 0.5
Compound (SMILES): Clc1ccc2nc(Cc3nnc(Cc4ccccc4)o3)[nH]c2c1
InChIKey: MGBYFKQHWAHEEY-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 324.77, ALogP 3.78, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)noc2C(F)(F)F)cc1C(F)(F)F
InChIKey: ZDNCQXOFWATTCV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 493.79, ALogP 6.63, HBA 4, HBD 1, PSA 72.56, QED 0.37
Compound (SMILES): c1ccc(-c2cnc3[nH]ccc3c2)cc1
InChIKey: HJJLFNJCRBRHSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3c(C)ccc(NC(=O)c4ccc5c(c4)OCCO5)c3C)ccc2n1
InChIKey: UGGVGRWOUDAMBG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 5.44, HBA 5, HBD 2, PSA 89.55, QED 0.42
Compound (SMILES): Clc1ccccc1OC[C@H]1CCCN1c1ncnc2ncccc12
InChIKey: RXSMJUIGEXUBGW-CYBMUJFWSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.81, ALogP 3.73, HBA 5, HBD 0, PSA 51.14, QED 0.72
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCC(O)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RWZQHGBQESONAD-HXECPNOHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Human SGLT1 Inhibition Assay: Human sodium/glucose co-transporter type 1 (SGLT1; accession number NP_000334; GI: 4507031) was cloned into pIRESpuro2 vector for mammalian expression (construct: HA-SGLT1-pIRESpuro2). HEK293 cells were transfected with the human HA-SGLT1-pIRESpuro2 vector and the bulk stable cell line was selected in presence of 0.5 μg/mL of puromycin. Human HA-SGLT1 cells were maintained in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin. The HEK293 cells expressing the human HA-SGLT1 were seeded in 384 well plates (30,000 cells/well) in DMEM media containing 10% FBS, 1% GPS and 0.5 μg/mL of puromycin, then incubated overnight at 37 C, 5% CO2. Cells were then washed with uptake buffer (140 mM NaCl, 2 mM KCl, 1 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 5 mM Tris, 1 mg/mL bovine serum albumin (BSA), pH 7.3). Twenty microliters of uptake buffer with or without testing compounds were added to the cells. Then, 20 microliters of uptake buffer containing 14C-AMG (100 nCi) were also added to cells. The cell plates were incubated at 37° C., 5% CO2 for 1-2 hours. After washing the cells with uptake buffer, scintillation fluid was added (40 microliters/well) and 14C-AMG uptake was measured by counting radioactivity using a scintillation coulter (TopCoulter NXT; Packard Instruments).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.55, ALogP 1.16, HBA 8, HBD 5, PSA 119.61, QED 0.41
Compound (SMILES): CC(C)C[C@@H](c1nc2ccc(C(=O)O)cc2n1C)N1C(=O)CN(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIKey: FHYUIQBGUWVXRR-VWLOTQADSA-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 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 547.01, ALogP 6.27, HBA 6, HBD 1, PSA 104.97, QED 0.26
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIKey: XPJPOQUSXHXZIK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measured after 30 mins by phosphor imaging method
Measurement: IC50 = 13152 nM (pChEMBL 4.880000114440918)
Descriptors: MW 522.63, ALogP 4.47, HBA 9, HBD 3, PSA 121.47, QED 0.31
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1CCCCCCCN1C(=O)c2ccccc2NC1c1ccccc1F
InChIKey: OZYAROHQJIDBAU-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 580.68, ALogP 7.75, HBA 4, HBD 2, PSA 64.68, QED 0.19
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: VIVAOOXRWWNIBY-JBFQZJQHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs in presence of 0.1% BSA by fluorescence analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 2413.94
Compound (SMILES): CNCCCOc1ccc(OCc2ccccc2NC(=O)c2cc3sccc3n2C)cc1
InChIKey: QBBDTAIXCAAXID-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.58, ALogP 5.06, HBA 6, HBD 2, PSA 64.52, QED 0.33
Compound (SMILES): COc1ccc(CNc2nc(NC(C)=O)nc3ccccc23)cc1OC
InChIKey: VKTRQOIHJBCMRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 352.39, ALogP 3.22, HBA 6, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): COCCn1cc(-c2ccncc2)c2ccncc21
InChIKey: OVRGOPVESVCREL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate incubated for 60 mins by TR-FRET LANCE method
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 253.31, ALogP 2.74, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: NTEQIAUIPMYBNN-IZZDOVSWSA-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 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.46, ALogP 5.87, HBA 5, HBD 2, PSA 79.65, QED 0.41
Compound (SMILES): COc1ccc(-n2nc(-n3cnnc3CN3CCOCC3)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: FAFZXVLULLALEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a assessed as decrease in p-nitroaniline cleavage from pefachrome F10a preincubated for 10 mins followed by substrate addition measured after 20 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.67, ALogP 3.01, HBA 10, HBD 0, PSA 110.85, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccnc2)cc1O
InChIKey: WVJQWYUOPRYSDU-GQCTYLIASA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 255.27, ALogP 2.69, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): COc1cc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c2cc1OC
InChIKey: IUFCXZMTAHSOOU-JOCQHMNTSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 330.43, ALogP 2.93, HBA 6, HBD 1, PSA 59.51, QED 0.91
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC3CCNCC3(F)F)c2cn1
InChIKey: CEDOAZZFPILAKJ-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.53, ALogP 3.97, HBA 6, HBD 4, PSA 117.27, QED 0.41
Compound (SMILES): CC(C)CC(S)C(=O)CC(Cc1ccc(Br)cc1)C(=O)N1CCOCC1
InChIKey: QITLDLAJBNQSFE-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 442.42, ALogP 3.77, HBA 4, HBD 1, PSA 46.61, QED 0.62
Compound (SMILES): O=C1Nc2ccc(C(=O)NCCCO)cc2/C1=C/c1ccc[nH]1
InChIKey: NMKVXIWXVVUTRU-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 3145 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 1.62, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): O=C(Oc1ccc2c(c1)-c1nc3nonc3nc1C2=O)c1ccccc1
InChIKey: OXVQYEBFDQUEEC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomes isolated from IL-1beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.29, ALogP 2.44, HBA 8, HBD 0, PSA 108.07, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(-n2cccc2CN2CCCC2)cc1)c1ccccc1
InChIKey: FGGXLZHGRWUMGP-FLWNBWAVSA-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 = 152.71 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.62, ALogP 5.79, HBA 6, HBD 2, PSA 75.6, QED 0.24
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCC=C2C(F)(F)F)c1O
InChIKey: HCVJDEYBYKYKGG-UHFFFAOYSA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.84, ALogP 4, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): NC(=O)c1sc(Oc2cccnc2)c2c1CCc1cnsc1-2
InChIKey: PNSCLJRKJNHORL-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 329.41, ALogP 3.26, HBA 6, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(F)cc2)cc1
InChIKey: COJZKPBXSMNSKG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorometric assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.37, ALogP 4.24, HBA 3, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): CCOP(=O)(OCC)C(CO)CCCc1ccccc1
InChIKey: MVPMGLKKZVPLII-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.33, ALogP 3.64, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: WLGFHMSWPSIARQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.68, ALogP 5.17, HBA 8, HBD 4, PSA 141.48, QED 0.13
Compound (SMILES): COc1ccccc1CNc1nc(N)nc2[nH]c3cc(C)c(O)cc3c12
InChIKey: YGMLBESXJOULON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 349.39, ALogP 3.33, HBA 6, HBD 4, PSA 109.08, QED 0.45
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-GYZSQIPBSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): COc1ccc(-c2csc(N3C(=O)c4ccccc4C3=O)n2)cc1
InChIKey: BXWZNLOLFUJTON-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 336.37, ALogP 3.62, HBA 5, HBD 0, PSA 59.5, QED 0.69
Compound (SMILES): Cc1ccc([C@H]2[C@]34NC(=O)C[C@H]3Oc3ccc(Cl)cc3[C@@H]4O[C@@]23C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIKey: UXQYAMPLKYACIA-QNHDIUOPSA-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 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 563.05, ALogP 5.97, HBA 4, HBD 1, PSA 67.87, QED 0.33
Compound (SMILES): COCc1ccccc1NC(=O)c1cc2sccc2n1C
InChIKey: ABOFDDRHFANVSF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CNS(=O)(=O)c1ccc(S(=O)(=O)C(C)(C)C)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: UEKVYLMUTALQGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 511.03, ALogP 3.49, HBA 9, HBD 3, PSA 143.04, QED 0.43
Compound (SMILES): COc1cc(Br)c(C[C@H]2C[C@H]2C(=O)O)c(Br)c1OC
InChIKey: JYYXECVMEBTPHQ-RNFRBKRXSA-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](c2ccc(CC(NC(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)C[C@@H](O)CO)C(=O)N[C@@H]3CCCc4ccccc43)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: BNCDRNJTEQWAGP-ZBGDRUDCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of His-tagged XIAP BIR3 (241 to 356 residues) (unknown origin) using fluorescein labeled SMAC peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1096.45
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CNCCN4CCOCC4)c3)c(=O)n12
InChIKey: QXALODMNQYKXPN-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 544.69, ALogP 3.18, HBA 11, HBD 3, PSA 133.6, QED 0.27
Compound (SMILES): Cl.O=C(O)[C@H]1NCC[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: PNGCYMVQRLUJQX-UXQCFNEQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-SYM2081 from recombinant homomeric rat GluK1 (Q)1b receptor expressed in baculovirus infected Sf9 insect cell membranes by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 259.23, ALogP 2.24, HBA 2, HBD 2, PSA 49.33, QED 0.86