lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: DGEQRIOYRHZILK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.02, ALogP 5.68, HBA 5, HBD 1, PSA 85.6, QED 0.41
Compound (SMILES): Cc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: GKEWVEBUWAKAFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.35, ALogP 5.24, HBA 4, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(F)c1
InChIKey: GTODBMTUYFVLJS-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.36, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(C)C(C(=O)NC(CO)(CO)CO)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: FFSURFPKNNLBQV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.49, ALogP 1.91, HBA 5, HBD 5, PSA 122.65, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NC(=O)c1cccc(OCc2c(Cl)cccc2Cl)c1
InChIKey: OZDOZDJTRDBXRC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.3, ALogP 5.25, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: QMKTWALCDJPRKY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.02, ALogP 5.38, HBA 6, HBD 1, PSA 94.83, QED 0.39
Compound (SMILES): COC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
InChIKey: POHCYTMARQNXDW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP 2.76, HBA 7, HBD 1, PSA 82.57, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)C[C@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cn1
InChIKey: MVMXTEFREPVTMM-NDEPHWFRSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.55, ALogP 6.49, HBA 5, HBD 2, PSA 89.55, QED 0.17
Compound (SMILES): Cc1cccc(-c2cc(C)n(S(=O)(=O)Oc3ccccc3)n2)c1
InChIKey: YLWYMISGOLFITQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 = 72320 nM (pChEMBL 4.139999866485596)
Descriptors: MW 328.39, ALogP 3.34, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Sc2nc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1)C(F)(F)F
InChIKey: KIXXQWNRHBVRCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 509.82, ALogP 5.82, HBA 7, HBD 2, PSA 89.03, QED 0.4
Compound (SMILES): CCCCC1(c2cc(O)c3cc(-c4ccc(C(F)(F)F)cc4)c(=O)oc3c2)CCCC1
InChIKey: QETXDBGYDSLJRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.47, ALogP 7.19, HBA 3, HBD 1, PSA 50.44, QED 0.44
Compound (SMILES): Cc1[nH]c(C(=O)N(Cc2ccccc2)c2nc3ccc(NC(=O)C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: HVRAENIVOUQQRG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 503.37, ALogP 5.11, HBA 5, HBD 3, PSA 115.39, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: PDKXYVQAGCSCTB-CCVNUDIWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.43, ALogP 4.11, HBA 4, HBD 3, PSA 99.24, QED 0.34
Compound (SMILES): C[C@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
InChIKey: DFINWNNMGCBCLX-BGCNNDQISA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 699.83, ALogP 2.73, HBA 8, HBD 5, PSA 177.92, QED 0.13
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CC3(CNC3)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: VLPCFOYAOFWYOD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 599.2, ALogP 6.87, HBA 6, HBD 1, PSA 67.23, QED 0.25
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3cc(Cl)ccc32)nc2cc(CN)ccc21
InChIKey: IYMNDCJZPFSNSZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 422.96, ALogP 4.77, HBA 4, HBD 1, PSA 64.15, QED 0.62
Compound (SMILES): CCCC(c1nc2ccc(C#N)cc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: UTDLBPRFVYDPAP-RTHVDDQRSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.5, ALogP 2.81, HBA 6, HBD 1, PSA 73.95, QED 0.88
Compound (SMILES): CN1CCC(CNc2ccc3[nH]nc(-c4cnn(C)c4)c3c2)CC1
InChIKey: QFSSPKVSXNPICV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 1850000 nM (pChEMBL 2.7300000190734863)
Descriptors: MW 324.43, ALogP 2.72, HBA 5, HBD 2, PSA 61.77, QED 0.77
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)Nc1cccc(-c2csc(N)n2)c1
InChIKey: VEBATXBCKZUTMX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.45, ALogP 3.03, HBA 4, HBD 4, PSA 118.42, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CCC(=O)OC(CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: CLQPFKJBHMNKSS-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1016.74
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cc(c(F)cc1F)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13
InChIKey: AKRKPYLJMKNEOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.57, ALogP 5.29, HBA 6, HBD 2, PSA 110.28, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(N4CCC(C(F)(F)F)CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ILTATVLBOVAJOK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 663.72, ALogP 5.8, HBA 8, HBD 2, PSA 131.41, QED 0.22
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H]3C[C@@H](N=C=S)C3)cc2)cc1
InChIKey: CTZQIFICCBAYOY-IYBDPMFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of Test Compounds NAAA Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid, was developed. For three point concentration inhibition assays with hNAAA the following procedure was used. Purified activated NAAA (final concentration of 0.25 μg/mL) was incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples were allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction was allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity was calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 374.49, ALogP 3.27, HBA 5, HBD 1, PSA 67.76, QED 0.62
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(N)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: RHGUWZPIVGCOJB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.01, ALogP 4.96, HBA 6, HBD 2, PSA 111.62, QED 0.34
Compound (SMILES): Cc1cccc(C)c1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: UIEVDFIZTUJBOQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 0.729 nM (pChEMBL 9.140000343322754)
Descriptors: MW 293.37, ALogP 4.47, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): NCCCCC1(C(=O)O)CN(CCc2ccccc2)CCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: ZOTFJHNLCQTIEX-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 354.39, ALogP 1.77, HBA 4, HBD 3, PSA 103.86, QED 0.49
Compound (SMILES): Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O
InChIKey: UOQAFGWMKNIVAR-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 278.74, ALogP 1.68, HBA 5, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: BOIOWPAOAAIYGV-JTQLQIEISA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 407.47, ALogP 2.32, HBA 7, HBD 4, PSA 128.62, QED 0.48
Compound (SMILES): O=C(O)CCc1nc(-c2cc(Cl)cc(Cl)c2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: HTIDXJZACIITNE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 431.1, ALogP 6.64, HBA 3, HBD 1, PSA 63.33, QED 0.49
Compound (SMILES): NCc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccncc2)cc1
InChIKey: AODPMHPZVGASKS-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 375.48, ALogP 3.04, HBA 6, HBD 2, PSA 85.95, QED 0.69
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccc3)[nH]2)cc1
InChIKey: CBPCFMMAXNCEHC-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.36, ALogP 3.76, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(Cl)c1)cn2Cc1cccc2ccccc12
InChIKey: ZAXCMHZZKISMCD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.99, ALogP 8.53, HBA 2, HBD 1, PSA 42.23, QED 0.26
Compound (SMILES): O=C(CC(CC(=O)NCc1cccc(O)c1)c1ccc(Cl)cc1Cl)NO
InChIKey: GUYBIDSOBSYRIO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.26, ALogP 3.38, HBA 4, HBD 4, PSA 98.66, QED 0.43
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cc(C(=O)NO)ccc2OC)cc1
InChIKey: GOXGMAAHHLEXSF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.37, ALogP 2.86, HBA 5, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1
InChIKey: IWOHARJCMKFVBW-LTGZKZEYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by T-fluorescence assay relative to control
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 500.68, ALogP 6.82, HBA 5, HBD 1, PSA 53.01, QED 0.14
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
InChIKey: WSRDHUWKQAFXNI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 511.65, ALogP 2.47, HBA 8, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)NCCOCCOCCCCCCCl)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: UAYSZSYXVGDXJD-AYRGWRJRSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 2056.76
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: ULLQYJJZNPEMPB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.6, ALogP 4.24, HBA 9, HBD 2, PSA 113.45, QED 0.43
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c3ccc(F)c4C(=O)NCCNC(C)=O)c2)cc1F
InChIKey: LHDANXQXFBSKOG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.52, ALogP 3.52, HBA 5, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCc1ccc(/C=C/C(=O)NO)cc1)(C3)C2
InChIKey: JIHCJWRDPIDHTK-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 354.49, ALogP 4.04, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): Cn1ccc2cc(Nc3ncc(F)c(-c4cnn(CCC#N)c4)n3)ccc21
InChIKey: KHPMGTCYRHCNTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 361.38, ALogP 3.63, HBA 7, HBD 1, PSA 84.35, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccncc1-c1ccc2[nH]ccc2c1)N1CCOCC1
InChIKey: PPQPXIFTUFBWML-DUXPYHPUSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 190.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.39, ALogP 3.1, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): O=C(O)c1cccc(COc2ccc(OC(F)F)cc2)c1
InChIKey: SHAKOQHIIVXKJV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.25, ALogP 3.57, HBA 3, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-n3ccccc3=O)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: QWLSZCGELBETJN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 537.59, ALogP 3.28, HBA 10, HBD 1, PSA 129.72, QED 0.34
Compound (SMILES): C=C(Cc1cn(C/C=C(\C)CCC=C(C)C)nn1)P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: YKEMPLQRTWQDRD-LIYVDSPJSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.35, ALogP 3.2, HBA 4, HBD 2, PSA 88.24, QED 0.57
Compound (SMILES): Cc1nn(-c2nc3ccc(C(=O)O)cc3[nH]2)c(O)c1-c1ccccc1
InChIKey: PHWZBCVXVNAWFM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 334.33, ALogP 3.13, HBA 5, HBD 3, PSA 104.03, QED 0.53
Compound (SMILES): CNc1cc(-c2cccc3ncccc23)nc(S(C)(=O)=O)n1
InChIKey: FWZQHZJLKOODJC-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of N-terminal GST-tagged human BPTF (2914 to 3037 residues) expressed in Escherichia coli BL21-CodonPlus (DE3) cells by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 314.37, ALogP 2.14, HBA 6, HBD 1, PSA 84.84, QED 0.75
Compound (SMILES): O=C(NC1CCN(CCO)CC1)c1c(F)ccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: IILBVDYHWVYJNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 542.58, ALogP 4.71, HBA 5, HBD 2, PSA 68.7, QED 0.42
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CCC(OCc3ccc(F)cc3Cl)CC1)C2
InChIKey: GPWJGYOZWORYTF-XVDXERDNSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.85, ALogP 2.88, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)c1cc2cc(O)c(O)cc2s1
InChIKey: YFQBRKWSZNOTIX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.32, ALogP 3.56, HBA 4, HBD 3, PSA 69.56, QED 0.63
Compound (SMILES): O=C(O)c1nc(COc2ccc(C(F)(F)F)cc2Cl)ccc1F
InChIKey: KINHXPWGYKBIQA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 349.67, ALogP 4.17, HBA 3, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)c(F)c3)(C(F)(F)F)C2)cc1
InChIKey: SYUPLDIFIXZWGE-QFIPXVFZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.44, ALogP 5.26, HBA 5, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): O=C(O)c1cc2cc(-c3ccc(F)cc3)c(O)cc2oc1=O
InChIKey: NWKGUHAIQYHIIB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 300.24, ALogP 3, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)N1CC(COc2ccc(C(F)(F)F)cc2)C1
InChIKey: CREAVHWWSWYHAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.4, ALogP 4.41, HBA 2, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): Cc1nc([C@H](CN)NC(=O)C(=O)Nc2ccc(Cl)cc2)sc1CO
InChIKey: OUMLCVAKPHFHFF-NSHDSACASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 368.85, ALogP 1.35, HBA 6, HBD 4, PSA 117.34, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)c(F)c2)cc1F
InChIKey: JQISSJVXDOBBLE-ACJLOTCBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 569.52, ALogP 5.3, HBA 6, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): CCCCCCNC(=O)/N=C(\N)Nc1cccc(-c2csc(N)n2)c1
InChIKey: LMIAIPKXPWLPGV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.49, ALogP 3.41, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ccccc12
InChIKey: NOFKROBSSXMMGR-JFLQLRGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-NLX from mouse mu opioid receptor expressed in CHO cell membranes measured after 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 483.57, ALogP 3.01, HBA 5, HBD 4, PSA 97.82, QED 0.43
Compound (SMILES): CC(C)(CN)CNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIKey: WWHWZXDAJQMEBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 220.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.36, ALogP 2.9, HBA 7, HBD 3, PSA 112.54, QED 0.72
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCC(c3cc(Cl)cc(Cl)c3)CC2)(C2CC2)N1
InChIKey: RZGFJNCYMGRZKS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 424.33, ALogP 3.47, HBA 3, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): O=C(Oc1ccccc1)c1c[nH]c2ccccc12
InChIKey: YERJAZOWDDXOLA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 237.26, ALogP 3.39, HBA 2, HBD 1, PSA 42.09, QED 0.55
Compound (SMILES): COc1cc(-c2cc3[nH]c4ccc(C5CCNCC5)cc4c3cc2C)cn2ncnc12
InChIKey: KKRVJXOMJJHHNB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 in HEK-Blue hTLR7 cells assessed as reduction in gardiquimod-activated NF-KappaB by SEAP reporter assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 411.51, ALogP 4.81, HBA 5, HBD 2, PSA 67.24, QED 0.45
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: VBKJNIHVGMJOBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): CC(C)(C)Oc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: PGBCSGFRGPAGGG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.49, ALogP 5.17, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccc4scnc4c3)cnc3[nH]ccc13)CC2
InChIKey: RTMDKYGKOKLIFN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.51, ALogP 3.95, HBA 5, HBD 2, PSA 73.91, QED 0.53
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H]2CSC(=N2)c2cc(ccn2)C[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2CC2)NC(=O)[C@H](C(C)(C)C)NC1=O
InChIKey: APBVLVSHINFGDI-JMYLDWIMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 800.94, ALogP -2.59, HBA 12, HBD 9, PSA 306.26, QED 0.13
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)C(C)C)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: HDFLXSCGMYZCSI-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 661.09, ALogP 5.64, HBA 7, HBD 6, PSA 178.44, QED 0.1
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KLXPBZJTSAPLSN-LJQANCHMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 477.56, ALogP 3.93, HBA 7, HBD 1, PSA 93.89, QED 0.53
Compound (SMILES): CN(C)c1nccc(-c2cnc3ncccn23)n1
InChIKey: UYXOVPJCCPREHU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 240.27, ALogP 1.25, HBA 6, HBD 0, PSA 59.21, QED 0.67
Compound (SMILES): Cn1cccc1-c1nc2ccc(NC(=O)NCc3ccncc3)cn2n1
InChIKey: RFLUHZYRQDQENZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.38, ALogP 2.45, HBA 6, HBD 2, PSA 89.14, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)NC1C2CC3CC(C2)CC1C3
InChIKey: QIHGJLQGORBILD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 395.55, ALogP 4.7, HBA 2, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): CC(=N)NCCC(=O)c1cc(Cl)ccc1N
InChIKey: IXGHZBUVQFQWAW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of N-terminal His-tagged human recombinant iNOS expressed in Escherichia coli assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 30 min by ELISA
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 239.71, ALogP 2.08, HBA 3, HBD 3, PSA 78.97, QED 0.33
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(=O)n3C)c1S2
InChIKey: RMKVYOXYSCXKMS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 420.53, ALogP 3.95, HBA 6, HBD 0, PSA 43.7, QED 0.5
Compound (SMILES): CCOC(=O)NC1=CC(c2ccc(C)c(NS(C)(=O)=O)c2)=NC2C(C)=NN=C12
InChIKey: UQQPSICCWYLSTO-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to human BPTF by isothermal titration calorimetry
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.46, ALogP 2, HBA 7, HBD 2, PSA 121.58, QED 0.78
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3cccc(C)c23)n[nH]1
InChIKey: OIGVSAJDMMXHNY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.89, ALogP 5.23, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)C2CC2)cc1
InChIKey: PVONVQAXGDZBJO-QTUDOZFYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 596.7, ALogP 3.37, HBA 8, HBD 3, PSA 134.63, QED 0.24
Compound (SMILES): CCC(Oc1c(C)cc(/C=C/C(=O)c2ccc(SC)cc2)cc1C)C(=O)O
InChIKey: NUTNWDSYPXIWQM-IZZDOVSWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 384.5, ALogP 5.16, HBA 4, HBD 1, PSA 63.6, QED 0.39
Compound (SMILES): Cc1nc2ccc(NCc3ccccc3O)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: JPRBMEZKLCMRNI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 415.88, ALogP 5.22, HBA 6, HBD 2, PSA 75.34, QED 0.42
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1
InChIKey: MAKSDGMHXUTUTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 425.51, ALogP 3.84, HBA 6, HBD 1, PSA 90.29, QED 0.67
Compound (SMILES): N#Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: APKAHQPIQIWHRX-FZIZHOOBSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 50.22 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.37, ALogP 3.53, HBA 5, HBD 1, PSA 78.67, QED 0.79
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)Nc3cccc(S(N)(=O)=O)c3)cnn12
InChIKey: NDJJDRYBTPHLMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.38, ALogP 1.03, HBA 7, HBD 4, PSA 168.78, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC(=O)N2CCCCC2)ccc1OCc1ccccc1
InChIKey: NNMUJNVMCOLXFD-ACCUITESSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 422.53, ALogP 3.81, HBA 4, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): CCCn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(OC)cc(OC)c4)cn3c2=O)cn1
InChIKey: IXHZKUQJYFJTER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 to 822 residues) expressed in baculovirus infected Sf21 insect cells in presence of ATP at Km concentration
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 490.61, ALogP 4.12, HBA 9, HBD 1, PSA 85.92, QED 0.34
Compound (SMILES): CCCCc1oc2ccc(S(=O)(=O)N(C)C)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: DAACPPFGMIRLHB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 570.8, ALogP 6.93, HBA 6, HBD 0, PSA 80.06, QED 0.12
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)n1ccc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: QCSRDNVLYZNZLX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.49, ALogP 3.85, HBA 6, HBD 2, PSA 72.72, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2[nH]1
InChIKey: BJMXLVAQXKZRGY-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 344.37, ALogP 3.32, HBA 4, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)n2ccc3cc(NC(=O)NCc4ccncc4)ccc32)cc1
InChIKey: GBVLWXZHPKLANI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT assessed as increase in NMN production by fluorescence based analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.44, ALogP 4.35, HBA 4, HBD 2, PSA 76.02, QED 0.55
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2ccn3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: CNWWVLYFQZMMHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.5, ALogP 3.32, HBA 6, HBD 0, PSA 58.44, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1
InChIKey: LRXBJPDQZUITQM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.9, ALogP 4.52, HBA 5, HBD 1, PSA 71.01, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2cc3cc(Br)ccc3o2)cc1
InChIKey: KSDDLLPFULFNQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 164.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.27, ALogP 2.31, HBA 5, HBD 4, PSA 143.53, QED 0.45
Compound (SMILES): NC[C@@H](NC(=O)c1cc2ccc(Cl)cc2[nH]1)c1ncc(CO)s1
InChIKey: WCAHCXMCMAIQLR-CYBMUJFWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.83, ALogP 2.2, HBA 5, HBD 4, PSA 104.03, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): CCOC(=O)c1ccnc(-c2cc[nH]n2)c1
InChIKey: RYRIZYZFHBOKAT-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 19920 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.23, ALogP 1.65, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: PAKVZEJOMQOKAO-BCENAYJFSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1665.97
Compound (SMILES): NCCCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: RUTMDNWJSQXSJJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.29, ALogP 3.92, HBA 4, HBD 2, PSA 72.94, QED 0.63
Compound (SMILES): Cl.O=c1ccc2c(C(O)CNCCCc3cc(F)cc(F)c3)ccc(O)c2[nH]1
InChIKey: UHNVSOFKPBDKJS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 374.39, ALogP 2.77, HBA 4, HBD 4, PSA 85.35, QED 0.48