lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)Cc1c(C)c(O)c(O)c(C=O)c1COCc1ccccc1
InChIKey: HXHRTMASSMMYOR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.39, ALogP 4.05, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCN2CCC(c3ccccc3)CC2)sc2ccccc12
InChIKey: MGBOGNZWIXICLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRMP8 expressed in HEK293 cells incubated for 24 hrs by HTS assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 588.72, ALogP 7.32, HBA 5, HBD 0, PSA 49.85, QED 0.21
Compound (SMILES): COCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: MQGZYBVSSPPBRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 440.57, ALogP 3.91, HBA 7, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): C[C@H]1CCN1c1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1
InChIKey: ROWLOFVLOJIUBH-WBAXXEDZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 382.51, ALogP 3.29, HBA 5, HBD 2, PSA 78.35, QED 0.85
Compound (SMILES): C/C=C1\C2CC(=O)OC[C@@H](c3ccc(O)c(O)c3)OC[C@H]3O[C@@H](O[C@@H]1OC=C2C(=O)OC)[C@H](O)[C@@H](O)[C@@H]3O
InChIKey: QVUZRUJONIJRDT-IEYFBXSNSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of OCT1(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT1 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 47310 nM (pChEMBL 4.329999923706055)
Descriptors: MW 538.5, ALogP -0.1, HBA 13, HBD 5, PSA 190.67, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4ccc(-c5ccccc5F)nc34)cc2)CC1
InChIKey: VKYBSZGWNDVHIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.46, ALogP 4.18, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nc(N)nc3cc(-c4ccccc4)nn23)cc1
InChIKey: WSIJUPUWACMKBX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 316.37, ALogP 3.43, HBA 6, HBD 2, PSA 81.13, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: KJAGGVMTQAJXHA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 476.39, ALogP 3.55, HBA 8, HBD 2, PSA 113.94, QED 0.56
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cc(Cl)ccc3Cl)n2)cc(N2CCCC2=O)c1
InChIKey: AIIZGUNRDJPXHF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.39, ALogP 4.43, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): COc1ccc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCNC(=O)CCCCC(=O)NO)nc2c1.Cl
InChIKey: XBILOWJIUUDWEC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 549.68, ALogP 3.31, HBA 9, HBD 5, PSA 140.74, QED 0.12
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)C)cc2C2(CCCCC2)C1(C)C
InChIKey: UPYHHVKVCIAXTB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 373.5, ALogP 4.63, HBA 4, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): N[C@@H](COc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1)Cc1ccccc1
InChIKey: FJEXBYVIDPXIBM-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 2394 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.54, ALogP 4.83, HBA 5, HBD 3, PSA 105.92, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O
InChIKey: GWOULRCUFTYSHG-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates. Data for Ca+2 responses were obtained in relative fluorescence units.
Measurement: EC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.24, ALogP 2.33, HBA 3, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)cc3F)nc2c1
InChIKey: BZHQBFMNCJCQPW-ONNFQVAWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human heparanase assessed as reduction in basic fibroblast growth factor binding incubated for 2 hrs by microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.3, ALogP 5.68, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4O)o3)C2=O)cc1C
InChIKey: JKFICPIMSFBOJJ-WQRHYEAKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.39, ALogP 3.64, HBA 6, HBD 2, PSA 125.92, QED 0.29
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(C(=O)/C=C/c3ccc(CN4CCCCC4)c(O)c3)cc2)c(F)c1
InChIKey: XMTFSHMTJGRMPO-VIZOYTHASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 501.6, ALogP 6.36, HBA 5, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccccn1)CCCC2)c1cccnc1
InChIKey: GQQVLRFJWVPNLD-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 392.48, ALogP 3.6, HBA 5, HBD 2, PSA 83.98, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-n2cc(CNc3ccc(N4CCC(O)CC4)c(C(=O)N4CCCC4)c3)nn2)c1)c1cc(F)cc(F)c1
InChIKey: PEDODHFPRFORDN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 601.66, ALogP 4.61, HBA 8, HBD 3, PSA 115.62, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YWQFJBMWXOICTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.55, ALogP 1.28, HBA 8, HBD 2, PSA 117.42, QED 0.7
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CCN(C)C
InChIKey: GYNJTGGFRJZTTH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 560.7, ALogP 3.44, HBA 9, HBD 1, PSA 115.81, QED 0.23
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C(F)F)C2)C1
InChIKey: UUVKJQYIVXZDDP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 508.96, ALogP 5.74, HBA 5, HBD 1, PSA 79.7, QED 0.35
Compound (SMILES): CC[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: CMWGIZCPQLOERU-ZNOUKXQUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.71, ALogP 6.26, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2nc(N3CCC(OCc4c(C5CCCCC5OC(F)(F)F)noc4C4CC4)CC3)no2)cc1
InChIKey: MLNHTZCYSMPUFH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR LBD (193 to 472 residues) by FRET assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 576.57, ALogP 6.05, HBA 9, HBD 1, PSA 123.95, QED 0.32
Compound (SMILES): Cc1ncn2c1c(=O)n(Cc1ccccn1)c1ccccc12
InChIKey: FVYRQIQXAYUADB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CCOC(=O)[n+]1ccc2c([nH]c3cc(OC)ccc32)c1C
InChIKey: TZAAYQWHBGCWJN-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.32, ALogP 2.93, HBA 3, HBD 1, PSA 55.2, QED 0.74
Compound (SMILES): C=CCN1CCC2C=C(O)C(O)=C3C(c4ccccc4)CC1C32
InChIKey: BDMMOLFSGXCWJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from D2DR (unknown origin)
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC1=C(C2=C(C)C(=O)C3C(C(C)C)=C(O)C(O)=CC3C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIKey: LPXRVGQCOVEUKF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.52, ALogP 4.54, HBA 8, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): COc1cccc(F)c1-c1cc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIKey: QPDHLAMWZWYQDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μl of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech).
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): C[C@H]1CCN(C(=O)CNc2cc3cc(-c4ccccc4)c(-c4ccccc4)cc3oc2=O)C1
InChIKey: DJDHWCCBOQUTMC-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 438.53, ALogP 5.41, HBA 4, HBD 1, PSA 62.55, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CC(C)c3ccccc3\C2=N\O)c(Br)c(OC)c1OC
InChIKey: SYFDSUKODVFXKW-CYZHIAODSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant 6His-tagged EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) autophosphorylation expressed in baculovirus infected Sf9 insect cells preincubated for 10 mins followed by ATP and MgCl2 addition measured after 60 mins by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 432.31, ALogP 5.24, HBA 5, HBD 1, PSA 60.28, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc3c2COCC3)CC1
InChIKey: ATXOJURIUGOXQM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.52, ALogP 2.42, HBA 6, HBD 0, PSA 61.8, QED 0.78
Compound (SMILES): N=C(N)N1CCc2cc(NC(=O)c3cccc4ccccc34)ccc2C1
InChIKey: VJBADQINEGLICN-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (106 to 492 residues) (unknown origin) using Boc-QAR-AMC as substrate measured for 20 mins by spectrophotometer analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.42, ALogP 3.34, HBA 2, HBD 3, PSA 82.21, QED 0.49
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1ccccc1OC
InChIKey: QXJSCXMHKKWNJW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.37, ALogP 2.25, HBA 7, HBD 2, PSA 95.18, QED 0.72
Compound (SMILES): COc1ccc(-n2cc(C#N)c3ncn(-c4ccc(N5CCC[C@H]5C(N)=O)cc4)c(=O)c32)cc1
InChIKey: QIBGYXZHFXJNMM-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin)
Measurement: IC50 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 454.49, ALogP 2.51, HBA 8, HBD 1, PSA 119.17, QED 0.49
Compound (SMILES): O=C(Nc1ccc(O)c(=O)cc1)Nc1cccc2ccccc12
InChIKey: RSSDVRJWSPNWRU-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB elastase using aminobenzoyl-Ala-Gly-Leu-Ala-p-nitro-benzyl-amide as substrate b microtiter-based fluorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.32, ALogP 3.55, HBA 3, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)C)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: WZRDFYNDJJLWQM-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 399.88, ALogP 2.86, HBA 5, HBD 2, PSA 94.94, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)ccc21
InChIKey: PTRZWJJIAQESFA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.6, ALogP 4.46, HBA 6, HBD 0, PSA 104.97, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(NC4CC4)c4nc[nH]c4n3)cc2)CC1
InChIKey: PJTOVAZULHDKKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using biotinylated EDPDYEWPSA as substrate incubated for 30 mins in presence of 33P-ATP by Scintillation Proximity Assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.46, ALogP 2.42, HBA 7, HBD 3, PSA 85, QED 0.64
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CCc5c(Cl)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)nc2N1
InChIKey: CUPUIWBDRFRTJJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 540.02, ALogP 2.57, HBA 9, HBD 3, PSA 127.6, QED 0.4
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: FCJBZKNUWYKSJO-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 933.02, ALogP 5.06, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(N3CCOCC3)c2c1
InChIKey: CQBPUBOCBYCHQV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.37, ALogP 2.64, HBA 5, HBD 1, PSA 71.36, QED 0.78
Compound (SMILES): O=C1CS/C(=N/c2nnc(-c3ccc(Br)cc3)s2)N1
InChIKey: KNZIGRJAQRCCSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.24, ALogP 2.82, HBA 6, HBD 1, PSA 67.24, QED 0.9
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccc(F)cc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
InChIKey: MHPVCNCCDDESOD-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 492.55, ALogP 7.04, HBA 4, HBD 1, PSA 64.35, QED 0.25
Compound (SMILES): CCc1nc2ccccc2n1-c1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: ULNONBRDLWULPE-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.37, ALogP 4.54, HBA 6, HBD 1, PSA 68.52, QED 0.56
Compound (SMILES): CN1Cc2c(ncnc2-c2ccc(CNS(N)(=O)=O)cc2)NC1=O.Cl
InChIKey: DYOYCXWRNJQXIK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.39, ALogP 0.41, HBA 5, HBD 3, PSA 130.31, QED 0.74
Compound (SMILES): S=c1[nH]nc(Nc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIKey: QXPIDDPFGMUQPX-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O70572
Assay: Inhibition of mouse nSMase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 337.24, ALogP 4.98, HBA 4, HBD 2, PSA 45.64, QED 0.66
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCCN(C(=O)c5ccccc5)C4)c3)n2)cn1
InChIKey: QWRMNXGOONBATM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 15870 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.53, ALogP 5.04, HBA 6, HBD 0, PSA 81.35, QED 0.41
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIKey: NRRMJZAHWRNMNW-INIZCTEOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 autophosphorylation
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.95, ALogP 5.3, HBA 5, HBD 3, PSA 87.14, QED 0.43
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2Cl)cn1
InChIKey: CGKJOISVQXEPSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.87, ALogP 1.37, HBA 7, HBD 1, PSA 93.01, QED 0.87
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](F)[C@@H](OC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: GOIBKNSIPDPUKI-CEWBVGSFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma (unknown origin)
Measurement: EC50 > 48000 nM (pChEMBL 4.318999767303467)
Descriptors: MW 507.99, ALogP 4.05, HBA 7, HBD 1, PSA 84.36, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: DIRSNGZGXNHAOI-KHHFLRROSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Pyr-Arg-Thr-Lys-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 40 mins by microplate reader method
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1416.83
Compound (SMILES): O=C(/C=C/c1ccc(ON=C2CCCCC2)cc1)c1ccc(F)cc1
InChIKey: RMCJZCMIKHIOFL-OVCLIPMQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 337.39, ALogP 5.42, HBA 3, HBD 0, PSA 38.66, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: KBFXXYIQPMCNNG-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 436.34, ALogP 5.71, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): C[C@H](C(=O)N[C@@H]1Cc2ccccc2[C@H]1S(C)(=O)=O)c1ccc(F)cc1
InChIKey: XLOBFEKJZJYISQ-JBBXEZCESA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGluR7 expressed in CHO cells expressing CRE-Luc reporter gene assessed as reduction in forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin stimulation and measured after 5 hrs by luminescence based Steady glo assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 361.44, ALogP 2.76, HBA 3, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC[C@@H]4C)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: BYYFORUHJRHMMU-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.35, ALogP 4.42, HBA 6, HBD 3, PSA 107.55, QED 0.52
Compound (SMILES): O=c1cc(Cn2cc(COc3cccc(F)c3)nn2)occ1O
InChIKey: QVSUNPMNUURXGU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 317.28, ALogP 1.7, HBA 7, HBD 1, PSA 90.38, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(=O)O
InChIKey: MEAPMYSNPIPRIH-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 1648 nM (pChEMBL 5.78000020980835)
Descriptors: MW 352.39, ALogP 2.5, HBA 5, HBD 2, PSA 89.15, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCN(C)Cc1cccc(O)c1
InChIKey: HVLDVNGIFMTEMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 394.52, ALogP 4.86, HBA 5, HBD 1, PSA 54.7, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
InChIKey: WSIBQJNFQGYJOV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide RHKKAc-AMC as substrate by fluorescence-based assay
Measurement: IC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.43, ALogP 2.24, HBA 4, HBD 3, PSA 88.67, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)o1
InChIKey: QENNQMRQBJHCDY-HKBQPEDESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 551.69, ALogP 7.62, HBA 5, HBD 2, PSA 97.22, QED 0.15
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccc(Br)cc2)n1)c1ccc(OC)cc1
InChIKey: SKRYOMWRSIUPOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 648.49, ALogP 8.16, HBA 7, HBD 1, PSA 91.68, QED 0.15
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N3CCCC3)CC[C@@H]12
InChIKey: BLISAYWDMSAMTN-CCZABBAYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 450.71, ALogP 6.26, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): COc1ccc(CCc2nc3ccc(-c4c(C)noc4C)cc3n2C[C@H](C)N2CCOCC2)cc1Cl
InChIKey: OQHPHGZWSTYMIQ-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 using H-YSGRGKacGGKacGLGKacGGAKacRHRK(biotin)-OH as substrate incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.05, ALogP 5.48, HBA 7, HBD 0, PSA 65.55, QED 0.31
Compound (SMILES): C[C@]12C=C(CCc3ccc(C(F)(F)F)cc3)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CASLIYZIOZNLID-SAHMVTQPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 34119.29 nM (pChEMBL 4.46999979019165)
Descriptors: MW 456.55, ALogP 6.89, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)Cc3ccccc3)S(=O)(=O)Cc3ccccc3)ccc21
InChIKey: QURPURZLTHRLJR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.66, ALogP 4.74, HBA 6, HBD 0, PSA 104.97, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIKey: FYICDSWKKFSYOM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P21860
Assay: Inhibition of HER3 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 580.69, ALogP 4.64, HBA 9, HBD 2, PSA 131.5, QED 0.3
Compound (SMILES): Cc1c(Nc2ccccc2C(=O)O)cccc1C(F)(F)F
InChIKey: YRBRYHACQBMPLO-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 295.26, ALogP 4.46, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1c(C(=O)N[C@@H](CCCN(C)C)c2nc3ccccc3[nH]2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: STYDGJVEXVSSDR-SFHVURJKSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.57, ALogP 4.17, HBA 4, HBD 3, PSA 93.88, QED 0.52
Compound (SMILES): CC(C)OC(=O)c1cc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)ccc1C(F)(F)P(=O)(O)O
InChIKey: ATKHRGIHWVRSDI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 residues) expressed in Escherichia coli using FDP as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 722.56, ALogP 7.31, HBA 5, HBD 4, PSA 158.43, QED 0.05
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCc3ccc(F)cc3)cc2)cc1
InChIKey: CNNGXFKOCHDWIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 555.68, ALogP 6.37, HBA 5, HBD 1, PSA 81.06, QED 0.23
Compound (SMILES): Cc1cc(C2CCCCN2)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIKey: DKZQBBQDMRTBDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 390.47, ALogP 4.29, HBA 5, HBD 2, PSA 71.42, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccncc2)c(C(=O)N2CCC(O)(c3ccccc3)CC2)c1
InChIKey: QNSZTMGEXVXFGZ-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.47, ALogP 4.18, HBA 3, HBD 1, PSA 53.43, QED 0.75
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: DBFAFHTXKYGPFF-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 446.6, ALogP 4.88, HBA 4, HBD 2, PSA 78.09, QED 0.41
Compound (SMILES): O=c1c2ccccc2n(CCCCCCn2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c2ccccc12
InChIKey: RMGZJOOLYDJVIL-TWHDSSIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE by ellman's method
Measurement: IC50 = 38150 nM (pChEMBL 4.420000076293945)
Descriptors: MW 538.6, ALogP 1.32, HBA 11, HBD 4, PSA 152.09, QED 0.16
Compound (SMILES): CCC(c1cccc(NC(=O)CCn2ccc3ccccc32)c1)c1c(O)c2ccccc2oc1=O
InChIKey: XDJLFZFYOMGKLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.54, ALogP 6.02, HBA 5, HBD 2, PSA 84.47, QED 0.29
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Br)ccn1
InChIKey: GBXWGXGDISFIGS-HNNXBMFYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.24, ALogP 1.82, HBA 4, HBD 2, PSA 94.88, QED 0.74
Compound (SMILES): COc1ccc(-c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2)cc1
InChIKey: SMSLUBMODRERNB-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.38, ALogP 3.33, HBA 5, HBD 1, PSA 65.96, QED 0.64
Compound (SMILES): COC1=C(OC)C(=O)C(Nc2cccc(NC(=O)Nc3ccccc3)c2)=C(C)C1=O
InChIKey: OULIGLHKMDRROA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.43, ALogP 3.67, HBA 6, HBD 3, PSA 105.76, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: NCVRLWMPFFMARQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 25 mins by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.54, ALogP 4.14, HBA 7, HBD 1, PSA 58.45, QED 0.52
Compound (SMILES): CC1=C(C(=S)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1C
InChIKey: NSWJWCFICMPAPJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.39, ALogP 1.71, HBA 7, HBD 2, PSA 87.55, QED 0.69
Compound (SMILES): CO[C@H]1O[C@H](Cn2cnc3c(Cl)nc(NC(C)=O)nc32)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: YLFGFWJIGOPNOT-WNEBWYHHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 658.15, ALogP 5.57, HBA 10, HBD 1, PSA 118.85, QED 0.16
Compound (SMILES): Cc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: QLRCVALQRZFUQM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.42, ALogP 2.94, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): O=c1cnc(Cl)c[nH]1
InChIKey: MPQIKXKJHKXJQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 130.53, ALogP 0.42, HBA 2, HBD 1, PSA 45.75, QED 0.55
Compound (SMILES): CN(C)Cc1[nH]nnc1CN1CCO[C@@]2(CC[C@@H](c3ccccc3OC(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1
InChIKey: GXDHHASFXFRRTG-JSRBVGTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 549.57, ALogP 4.77, HBA 7, HBD 1, PSA 75.74, QED 0.43
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccc(F)cc4)cs3)cs2)cc(OC)c1
InChIKey: YIJHFAOZTWTTMN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 413.5, ALogP 5.83, HBA 7, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): Cc1ccncc1-c1ccnc2c(-c3ccccc3)csc12
InChIKey: MRNMLPMOIADHFL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.4, ALogP 5.33, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)[C@@H](C)O
InChIKey: SIOWYUAXERKACT-AUXVYVIOSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Binding affinity to Staphylococcus aureus SrtA (60 to 206 residues) using Dabcyl-Gln-Ala-Leu-Pro-Glu-Thr-Gly-Glu-Glu-Edans as substrate incubated for 12 hrs by fluorescence based analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 656.8, ALogP 2.68, HBA 8, HBD 4, PSA 171.21, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(CN2CC(=O)N(Cc3ccc(Cl)cc3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: LIBTUEOJZOKJGK-HSZRJFAPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 477.95, ALogP 3.44, HBA 4, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccccc1
InChIKey: QWDNXYYTTMDEKK-UDWIEESQSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 68010 nM (pChEMBL 4.170000076293945)
Descriptors: MW 319.37, ALogP 3.56, HBA 6, HBD 2, PSA 85.42, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)C4CCN(S(C)(=O)=O)CC4)cc3c2)cn1
InChIKey: GXCOUFPTCZUTEE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1791 nM (pChEMBL 5.75)
Descriptors: MW 413.5, ALogP 2.25, HBA 6, HBD 1, PSA 97.19, QED 0.71
Compound (SMILES): CCC(=O)O[C@@H](C/C=C(\C)C(=O)OC)[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@@](O)(CC(C)=O)O2)O1)OC(=O)CC(C)C
InChIKey: VXULRZBSIZCHOV-AWQVLAOLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 869.06, ALogP 6.11, HBA 16, HBD 1, PSA 213.56, QED 0.07
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: HUAPVUVLSXALII-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)cc(N2C[C@@H]3CCCN[C@@H]3C2)n1
InChIKey: XRNUYXYXODWZHA-VBKZILBWSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 using S6-peptide as substrate as substrate preincubated for 10 mins followed by 33P-labeled ATP addition and measured after 20 mins by Micro-Beta counter analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.52, ALogP 3.8, HBA 8, HBD 4, PSA 117.01, QED 0.36
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)cc1
InChIKey: JBSDAPGNSUTTPD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease by phenol red method
Measurement: IC50 = 71920 nM (pChEMBL 4.139999866485596)
Descriptors: MW 296.29, ALogP 0.59, HBA 5, HBD 3, PSA 124.76, QED 0.71
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCO)OC(=O)CCCCCCCCCCC
InChIKey: GAIACRNVGDTLPP-FQLXRVMXSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 602.92, ALogP 6.45, HBA 8, HBD 3, PSA 127.95, QED 0.06
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1cccc(Nc2ccnc3ccccc23)c1
InChIKey: KETRMLXBWIXLFY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of his-tagged human DNMT1 by scintillation counter analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 481.56, ALogP 7.52, HBA 5, HBD 3, PSA 78.94, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: DUARMIDOOMLJAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 431.91, ALogP 3.74, HBA 5, HBD 3, PSA 113.08, QED 0.51
Compound (SMILES): CC(C)(C)[Si](Oc1ccc(/C=C(\C#N)C(=O)O)cc1)(c1ccccc1)c1ccccc1
InChIKey: ISJVSHIKNUAOEB-DYTRJAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat Brain-like endothelial cells incubated for 15 mins in presence of [14C]lactate by BCA protein assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 427.58
Compound (SMILES): CS(=O)(=O)/N=C(\N)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: JXEVKJVYAKIUCZ-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 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.34, ALogP 3.21, HBA 4, HBD 2, PSA 102.37, QED 0.47
Compound (SMILES): COc1cc(C[C@@H]2CCC[C@@H](c3ccccc3O)N2)c(OC)cc1C#N
InChIKey: BMKLECQCTZESQX-WMZOPIPTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) stably expressed in HEK293 cells measured after 1 hr by fluorescence based Ca2+/Fluo-4 assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 352.43, ALogP 3.71, HBA 5, HBD 2, PSA 74.51, QED 0.86
Compound (SMILES): Cc1cc(C)cc(NC(=O)COc2cc(C)nc3ccc(C)cc23)c1
InChIKey: OIUNUHMKWQWWCG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 4.49, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIKey: DDVUKRHRMBDQTD-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) pre-incubated for 15 mins measured after 20 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.39, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.52