lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1OCc1c(C)noc1C
InChIKey: JUPXIAWRJFYWOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): COc1ccc(C2=NN(C(=O)CCl)C(c3cccc(OC)c3OC)C2)cc1
InChIKey: CALVCCFLARCGNI-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.85, ALogP 3.63, HBA 5, HBD 0, PSA 60.36, QED 0.71
Compound (SMILES): CC(=O)c1cccc(-c2ccc(C(C)C(=O)O)cc2C(F)(F)F)c1
InChIKey: VUGYZGGKNSTJII-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 336.31, ALogP 4.76, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4c[nH]nc4C)c[nH]c3n1)CN(C)CC2
InChIKey: IOTHWMPARWFJSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 587.71, ALogP 4.39, HBA 9, HBD 4, PSA 144.16, QED 0.21
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cnc(C(F)(F)F)nc2)[C@H](C)C1
InChIKey: IODIOFWAUHHSJM-TZMCWYRMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 447.47, ALogP 3.2, HBA 6, HBD 3, PSA 98.83, QED 0.56
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: XASOHFCUIQARJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 504.51, ALogP 3.28, HBA 7, HBD 0, PSA 68.54, QED 0.49
Compound (SMILES): COC(=O)/C=C/n1nnn(C)c1=O
InChIKey: BHKUDOHQFFTNFH-ONEGZZNKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 184.16, ALogP -1.38, HBA 7, HBD 0, PSA 79.01, QED 0.42
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1.[I-]
InChIKey: JQGWPESISLPZSH-FSRHSHDFSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 307.42, ALogP 4.06, HBA 1, HBD 1, PSA 25.02, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ZKOUNJURMJBIFM-ZPJHLRTLSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 3436.96
Compound (SMILES): CN1C(=O)N/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: ZDRXRUGIFKLBDT-WDZFZDKYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 1.69, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5c(C)noc5C)cccc34)CC2)s1
InChIKey: HILNQOAFLVPCCY-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 600.73, ALogP 3.65, HBA 12, HBD 2, PSA 155.68, QED 0.3
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(N)=O
InChIKey: LJOQGFFOKBMFJO-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 544.63, ALogP 4.41, HBA 8, HBD 3, PSA 160.4, QED 0.1
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: IARFEFHBCCWVAM-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.44, ALogP 5.95, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): CCc1c(C(=O)O)cnn1-c1ccccc1
InChIKey: VFLMYSWXEOLIOB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Agonist activity at human Nur77 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 2.13, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): C[C@@H]1CC(=O)Cc2cccc(C(=O)NCCNC(=O)CSC(=S)c3ccccc3)c2N1
InChIKey: IOQGILKBNUQVAH-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of N-terminal His-tagged CREBBP (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 455.61, ALogP 2.96, HBA 6, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): C[C@H](Oc1cc(NC(=O)N2CC(CO)C2)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIKey: FOGZVEQVXJSODV-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 507.84, ALogP 4.66, HBA 4, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): CCc1csc2c1-c1nc(SCC(=O)C(C)(C)C)ncc1CC2
InChIKey: HPYHHHLWIQKWLI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6W6
Assay: Inhibition of MKP5 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as p38alpha MAPK phosphopeptide dephosphorylation using phosphopeptide as substrate incubated for 15 mins followed by substrate addition by malachite green dye based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.52, ALogP 4.57, HBA 5, HBD 0, PSA 42.85, QED 0.6
Compound (SMILES): CCCc1cc2c(=O)c(-c3cccc(OC)c3)c(C)oc2cc1OC(C)=O
InChIKey: JXJWBIKQSBTFGO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.41, ALogP 4.65, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NC3CCNCC3)cc2OC(C)C)c(Cl)c1Cl.Cl
InChIKey: KXWSQVZVQYSXTC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.37, ALogP 4.15, HBA 4, HBD 4, PSA 95.25, QED 0.53
Compound (SMILES): O=C(NCc1cn(-c2cc(Cl)ccn2)nn1)c1cnc(-c2cccc(NS(=O)(=O)N3CCOCC3)c2)s1
InChIKey: FIIVYQBHKYQELI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 435.9 nM (pChEMBL 6.360000133514404)
Descriptors: MW 561.05, ALogP 2.36, HBA 10, HBD 2, PSA 144.23, QED 0.33
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2ccon2)cc1=O
InChIKey: MQPMEUJFEVBLRJ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 548, ALogP 4.94, HBA 9, HBD 1, PSA 113.41, QED 0.28
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(F)cccc2Cl)s1
InChIKey: GMCOOGPYFKTVBU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 378.82, ALogP 3.96, HBA 6, HBD 1, PSA 77, QED 0.74
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccccc1I)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FGXPQVTWMHBIBP-BTANPKBMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 943.18, ALogP 2.72, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): CCCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCC(F)(F)CC3)CC2)n1
InChIKey: KVDWKBIUVMGEPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.53, ALogP 3.83, HBA 6, HBD 0, PSA 75.36, QED 0.67
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2n1
InChIKey: MBDYLZUEFCKDAX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.79, ALogP 3.39, HBA 4, HBD 2, PSA 96.36, QED 0.74
Compound (SMILES): N#Cc1ccc(COc2cccc(O[C@@H]3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)n2)c(F)c1
InChIKey: XBLVISFBWQMWPX-XZOQPEGZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 557.58, ALogP 4.16, HBA 9, HBD 1, PSA 122.73, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: AGXWREAZTHUSDA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 452.47, ALogP 2.2, HBA 7, HBD 2, PSA 109.87, QED 0.41
Compound (SMILES): COC(=O)/C=C/n1cnn(C)c1=O
InChIKey: NINYEKQLIUSEJF-ONEGZZNKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nuclear translocation by chemiluminescent assay
Measurement: EC50 = 95240 nM (pChEMBL 4.019999980926514)
Descriptors: MW 183.17, ALogP -0.77, HBA 6, HBD 0, PSA 66.12, QED 0.45
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: LOOICSJYLGHPPB-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.52, ALogP 3.7, HBA 6, HBD 0, PSA 64.01, QED 0.61
Compound (SMILES): Cn1ncc2c(Nc3cnc(C(F)(F)F)nc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: DRQOMWZYDDESGI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 443.44, ALogP 3.2, HBA 9, HBD 3, PSA 119.46, QED 0.42
Compound (SMILES): CC(C)(CCCC/C=C/CCCCCC(C)(C)C(=O)O)C(=O)O
InChIKey: UUPWWWGROSGLPP-AATRIKPKSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of human ACLY
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.48, ALogP 5.28, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)cc2)SC1=S
InChIKey: YCFAIBYAFJGQEG-JXAWBTAJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.52, ALogP 3.98, HBA 5, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): Cc1c(/C=C/n2nnnc2C(NCc2ccncc2)C2CC2)cccc1-c1ccccc1
InChIKey: BKBUUEWQXYMTIO-SAPNQHFASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD-1/PD-L1 interaction measured after 1 hr by HTRF assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 422.54, ALogP 4.91, HBA 6, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): N#Cc1ccc2c(c1)CC[C@@H]2Nc1ccc2[nH]nc(-c3cnoc3)c2c1
InChIKey: WVOPQXJGCGZEPZ-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 341.37, ALogP 4.19, HBA 5, HBD 2, PSA 90.53, QED 0.58
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1cnc(Oc2ccc(Cl)c(Cl)c2)s1
InChIKey: PFWQFJJYLALPJY-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 578.38, ALogP 6.27, HBA 7, HBD 2, PSA 117.11, QED 0.25
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1-c1nc2cc(F)c(F)cc2[nH]1
InChIKey: VSWDXFSNRCBKQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 510.55, ALogP 6.31, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): O=c1[nH]ncc(N[C@H](CCCn2ccc3cc(-c4ncc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
InChIKey: QZOVOHQJMZULPA-CQSZACIVSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by incubation with probe for 1.5 hrs by MSD electrochemiluminescent assay
Measurement: IC50 = 0.179 nM (pChEMBL 9.75)
Descriptors: MW 604.46, ALogP 5.14, HBA 8, HBD 2, PSA 114.79, QED 0.23
Compound (SMILES): C/C=C/C(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: DDWKMWRMBOALQI-QHHAFSJGSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 493.57, ALogP 4.91, HBA 7, HBD 2, PSA 98.74, QED 0.38
Compound (SMILES): O=C(CCCCNC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1)NO
InChIKey: QEGNICBVZLQBML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 500.46, ALogP 2.6, HBA 6, HBD 6, PSA 165.31, QED 0.14
Compound (SMILES): Cn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCS3(=O)=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIKey: IZBYZXAWBIXXEI-CPCREDONSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 691.85, ALogP 1.88, HBA 9, HBD 3, PSA 154.97, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1nccs1
InChIKey: HDHQIZPAZOISPX-HNNXBMFYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.44, ALogP 3.08, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(NCc4cc(F)cc(F)c4)cc32)[nH]1
InChIKey: OUXMTGLPFIGPCK-GRSHGNNSSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 379.41, ALogP 5.01, HBA 2, HBD 3, PSA 56.92, QED 0.56
Compound (SMILES): COc1cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)ccc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: LKPWUFPDTJUJNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.6, ALogP 4.83, HBA 9, HBD 3, PSA 139.87, QED 0.26
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)oc2c1)CC3
InChIKey: POMINEPWKCOIMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.48, ALogP 4.77, HBA 6, HBD 0, PSA 65.05, QED 0.32
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: QCSQJXKRLLJWFD-JTQLQIEISA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-C preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.36, ALogP 2.58, HBA 6, HBD 1, PSA 69.77, QED 0.91
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)C(N(CC)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: NAFSFPKTQDUWRU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 435.61, ALogP 5.25, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): CCOCCn1c(-c2ccc(N(CC)CC)nc2)nc(C)c1C
InChIKey: FFNFDSQRDNYUMZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.45, ALogP 3.44, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): O=C(c1cn(Cc2ccc(F)cc2)c2ccccc12)C(F)(F)F
InChIKey: HVFWBWLXOWFPEI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.27, ALogP 4.57, HBA 2, HBD 0, PSA 22, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: QEXZHTIPIXJKTN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 580.06, ALogP 7.04, HBA 7, HBD 2, PSA 97.84, QED 0.19
Compound (SMILES): COc1cccc(CC(=O)N(C)[C@H]2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccncc5)ccc4OC)cc32)c1
InChIKey: CUXJBONFEXBSTQ-XLRZBZHBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 3595 nM (pChEMBL 5.440000057220459)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): CNc1nc(=O)c(-c2ccccc2Cl)c2cc(C(F)F)ccn12
InChIKey: HMCOPNKEBCDBDT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 335.74, ALogP 3.99, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(NCc1cn2cc(-c3cccc(Cl)c3)ccc2n1)c1cccc2[nH]ncc12
InChIKey: ORFRPRCBGGJYTB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.86, ALogP 4.46, HBA 4, HBD 2, PSA 75.08, QED 0.47
Compound (SMILES): O=C(O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: CURHQVXPXGDJMB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 2.78, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC4CCN(CCO)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MEEWZBXFBKLDQW-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.56, ALogP -1.15, HBA 12, HBD 5, PSA 176.81, QED 0.27
Compound (SMILES): COc1cccc(Cn2nc(CNCc3ccc(Oc4ccccc4)cc3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: MQSSHQUXVNYUPZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 671.2, ALogP 9.06, HBA 8, HBD 1, PSA 79.66, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCF
InChIKey: YRGCYMUXMRJYOK-QZWWFDLISA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.54, ALogP 0.33, HBA 5, HBD 4, PSA 124.76, QED 0.39
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2c(n1)CCCC2
InChIKey: URZGKDUZJTWNJK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 448.57, ALogP 2.83, HBA 7, HBD 2, PSA 93.32, QED 0.58
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4cc3Cl)c12
InChIKey: LYMLHSFZRIGKJK-ZYCIAXEGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 622.15, ALogP 5.65, HBA 9, HBD 2, PSA 103.33, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc(C(=O)N(C)c3cccc(OS(N)(=O)=O)c3C)o2)cc(C)c1O
InChIKey: SBPARANIIHFRIY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as substrate incubated for 1 hr followed by substrate addition measured after 40 mins in presence of E1 by HPLC analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.48, ALogP 3.44, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2s1)c1cccc(F)c1
InChIKey: ADXUWUOEPIIDLU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 342.44, ALogP 4.07, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(N)c1
InChIKey: LVJNNHQCQDIYJJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.45, ALogP 4.14, HBA 5, HBD 2, PSA 82.75, QED 0.53
Compound (SMILES): Nc1nn(-c2ccc(Br)cc2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: QTZFGINQJZVBCI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 431.25, ALogP 1.66, HBA 7, HBD 4, PSA 135.16, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn2)cc1
InChIKey: XNGWLNOBGSCVTK-BQFCYCMXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 479.59, ALogP 0.26, HBA 8, HBD 4, PSA 161.1, QED 0.3
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc3[nH]ncc23)s1
InChIKey: ZZADNKNCSOYQQW-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.41, ALogP 3.05, HBA 7, HBD 2, PSA 105.68, QED 0.57
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cccc(Cl)c23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZECOHPFWGOCWLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.85, ALogP 5.73, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4F)c(F)c3)c2cc1OC
InChIKey: FEPXPJZVFSKYBH-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COc1ccc(CNCC(=O)N[C@H]2CC[C@@H](c3nc4cc(OCCOCCOCCOCCN)ccc4[nH]3)CC2)cc1
InChIKey: LEQTXZGSORDUSS-PLQXJYEYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Binding affinity to recombinant GID4 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 583.73, ALogP 2.89, HBA 9, HBD 4, PSA 141.98, QED 0.16
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: PSCPGTAHFDVFPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 4378.5 nM (pChEMBL 5.360000133514404)
Descriptors: MW 827.95, ALogP 3.94, HBA 15, HBD 4, PSA 199.92, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cc(OC)cc(N4CCOCC4)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: PIWKWMAAIKVQNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 325.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 577.04, ALogP 3.81, HBA 10, HBD 4, PSA 148.14, QED 0.21
Compound (SMILES): Clc1ccccc1Cn1cc(Cn2ccnn2)c2ccccc21
InChIKey: PDIWXGPHSQSHLM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 172.98 nM (pChEMBL 6.760000228881836)
Descriptors: MW 322.8, ALogP 3.98, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3c(Nc4ccc(S(=O)(=O)N5CCCC5)cc4)cc(N[C@H]4CC[C@H](N)CC4)nn23)cc1
InChIKey: CSCARMKHBVSEKB-AFARHQOCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 561.71, ALogP 4.61, HBA 9, HBD 3, PSA 126.88, QED 0.28
Compound (SMILES): NCCc1ccc(C(F)F)cc1
InChIKey: CJYIGUCFLFKBJC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 171.19, ALogP 2.13, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@@H](c2ccoc2)n2c(nc3cc(Cl)ccc32)N1
InChIKey: FOGWPZMPWZMOAM-QGZVFWFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]DPCPX from human A2AAR expressed in human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 371.82, ALogP 4.52, HBA 6, HBD 1, PSA 69.29, QED 0.69
Compound (SMILES): CC(Cc1ccccc1)N1CC2(CC(=O)N(c3ccccc3)C2)C1
InChIKey: JGJNQCQXCAJGJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 320.44, ALogP 3.36, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cc1oc(-n2c(C)cc(/C=C(\C#N)c3nc4ccccc4[nH]3)c2C)c(C#N)c1C
InChIKey: NAPUJOHOSNNFEY-VCHYOVAHSA-N
Target: ATP-dependent RNA helicase DHX33 (SINGLE PROTEIN), Mus musculus
UniProt: Q80VY9
Assay: Inhibition of N-terminal/C-terminal 6x His-tagged wild type recombinant mouse DHX33 transformed in Escherichia coli BL21(DE3)pLysS cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.44, ALogP 5.12, HBA 5, HBD 1, PSA 94.33, QED 0.5
Compound (SMILES): COc1cc(N2CCC(N3CC(C)(CO)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: NMSJKIAOJNJHER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 695.6, ALogP 5.52, HBA 11, HBD 3, PSA 128.63, QED 0.19
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCc2ccccc21
InChIKey: ZSQMOPQBPDCDPB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 270.3, ALogP 3.75, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-OYPJRYJSSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccc(F)cc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: NROLNSNNABEALX-QRFRQXIXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.62, ALogP 3.05, HBA 6, HBD 3, PSA 113.6, QED 0.3
Compound (SMILES): COc1ccc(C(=O)Nc2c(O)ccc3c(C)cc(=O)oc23)cc1
InChIKey: CHRFFYTZXZSYFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 20110 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.32, ALogP 3.07, HBA 5, HBD 2, PSA 88.77, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cncc(Cl)n2)cc1F
InChIKey: ZFLDEZBBURWPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.63, ALogP 2.81, HBA 3, HBD 0, PSA 49.57, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCC3(CCN(C(=O)c4ccccc4)CC3)C2)cc1Cl
InChIKey: JTAHZPMZADRZOY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of Fluormone AL Green from androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.89, ALogP 4.34, HBA 3, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCCN(c2ncnc3nn(-c4ccc(F)cc4)cc23)C1
InChIKey: FFWRMNXQOMQMPD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.93, ALogP 4.14, HBA 6, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): CCC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
InChIKey: AQVAJXPBIFIHQJ-VIUKOLAESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using FAM- KTSAVLQSGFRKMEK-TAMRA as substrate pre-incubated for 1 hr with compound followed by substrate addition measured after 30 mins by FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 574.07, ALogP 1.57, HBA 5, HBD 3, PSA 127.92, QED 0.28
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1Cc1cn(Cc2ccc3ccccc3c2)nn1
InChIKey: LNYKBGRMAKTREN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.62, ALogP 3.76, HBA 10, HBD 2, PSA 147.77, QED 0.27
Compound (SMILES): Fc1ccccc1Cn1cc(Cn2ccnn2)c2ccccc21
InChIKey: AONCJLNNZAFEKX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 419.76 nM (pChEMBL 6.380000114440918)
Descriptors: MW 306.34, ALogP 3.47, HBA 4, HBD 0, PSA 35.64, QED 0.58
Compound (SMILES): NNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1F
InChIKey: AMIOVTOIMXTDGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 40 mins by radiometric kinase assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 423.45, ALogP 2.54, HBA 8, HBD 4, PSA 117.43, QED 0.27
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Cl)ccc3n2C1c1ccco1
InChIKey: XAMLEXHCMLJSTP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 357.8, ALogP 4.13, HBA 6, HBD 1, PSA 69.29, QED 0.71
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: QCUXPMNEVGSYAB-FFAXILIXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 797.9, ALogP 3.32, HBA 15, HBD 4, PSA 241.79, QED 0.08
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Br)cc2)c1
InChIKey: JMCZLGLOYDMJBI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 294.15, ALogP 2.7, HBA 2, HBD 0, PSA 36.17, QED 0.64
Compound (SMILES): CCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCOCC5)c4)nc32)cc1
InChIKey: UWRLIEALNQTQOC-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human GCN2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.45, ALogP 2.9, HBA 10, HBD 1, PSA 104.8, QED 0.52
Compound (SMILES): C[C@](O)(Cn1nc(F)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KRIXNSRWUWDHHQ-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 424.33, ALogP 3.59, HBA 5, HBD 2, PSA 90.94, QED 0.63
Compound (SMILES): CCOc1ccc([C@H](COC)NC(=O)C2CC23CCCc2ccccc23)cc1
InChIKey: RQIZDIKHMSQOGS-MHIUNMELSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 379.5, ALogP 4.18, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)c1cccc(F)c1)C2(C)C
InChIKey: ORVYUKPAARRGLF-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.59, ALogP 4.92, HBA 5, HBD 1, PSA 74.35, QED 0.43