lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CC(=O)N1CCC(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c23)CC1
InChIKey: PBRRETCEYMWFQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.67, ALogP 5.72, HBA 4, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCO3)c(OC)cc1C#N
InChIKey: CFFGJOIVRPVLGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.38, ALogP 2.64, HBA 6, HBD 1, PSA 72.74, QED 0.78
Compound (SMILES): CC(C)(C)C#Cc1cnc2sc(N3CCC(C)(N)CC3)nn12
InChIKey: SWDGREILGDRFLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human Haspin kinase domain using histone H3 biotin peptide as substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 90 mins by luminescence based analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 317.46, ALogP 2.51, HBA 6, HBD 1, PSA 59.45, QED 0.82
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccccc2-c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: VQVYYKDXHLLBPZ-CIPJCTFPSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.59, ALogP 1, HBA 11, HBD 5, PSA 185.87, QED 0.2
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(F)cc2)cc1
InChIKey: NBMWFSFKIKDJHB-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 367.38, ALogP 3.58, HBA 4, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCNCC4)cc3n2)c(OCCCN2CCCC2)c1
InChIKey: HNAOUDHYGDCBQL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 435.57, ALogP 3.28, HBA 7, HBD 1, PSA 54.27, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccccc2O)cc1
InChIKey: MOSYWKMFSSCRBJ-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 319.34, ALogP 0.8, HBA 5, HBD 3, PSA 121.85, QED 0.57
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2[nH]ncc2c1
InChIKey: PFCVXXMAXSBQRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using Ser/Thr 03 peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 223.26, ALogP 1.45, HBA 3, HBD 2, PSA 74.85, QED 0.83
Compound (SMILES): COC1CCN(c2nc3ccccc3c3c2ccn3Cc2ccccc2)CC1
InChIKey: WTRQUFYNVIDZPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.48, ALogP 4.85, HBA 4, HBD 0, PSA 30.29, QED 0.51
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C)n(-c3cccc(N4CCCCC4)c3)c2C)c(=O)[nH]1
InChIKey: QBQVVWAFDMSKJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Displacement of [3H-SAM] from EZH2 in PRC2 complex (unknown origin) incubated for 1 hr by absorbance based assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 432.57, ALogP 4.32, HBA 4, HBD 2, PSA 70.13, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: ALBCHDABRGPJKY-MUGJNUQGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 720.19, ALogP 0.6, HBA 9, HBD 7, PSA 234.09, QED 0.11
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCCCC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: IEQJPIBZEGPDFG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 551.52, ALogP 7.91, HBA 5, HBD 1, PSA 58.87, QED 0.25
Compound (SMILES): CN1C(=O)C(CCNc2ccccc2)COC12C=CC(=O)C=C2
InChIKey: XAZMJAQYTDMDDL-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.37, ALogP 1.98, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): N#CCNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)ncc2Cl)cc1
InChIKey: IEVUGBBRYUOSTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.05, ALogP 4.09, HBA 8, HBD 2, PSA 106.41, QED 0.44
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=S)SCCN2CCN(C)CC2)CC1
InChIKey: LSZBAKADNPXJPZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 760.5, ALogP 7.34, HBA 11, HBD 2, PSA 102.93, QED 0.18
Compound (SMILES): N#Cc1cc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CNCCO)ccn1
InChIKey: NLEVMAQQXREHEX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 504.59, ALogP 4.48, HBA 6, HBD 2, PSA 98.48, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: CLJDTPHSRUGUPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 455.91, ALogP 3.89, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cc1cc(-c2cccnc2)n[nH]1
InChIKey: CGQOLRWLPQPKLV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK (1058 to 1620 residues) expressed in baculovirus expression system using poly-(GT)-biotin as substrate preincubated for 10 mins followed by addition of substrate and ATP for 60 mins by HTRF assay
Measurement: IC50 = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(Cn1sc2cccc(F)c2c1=O)Nc1ccccc1
InChIKey: CVZJBSVIOIQXES-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 Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 116.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): COc1cc(Nc2nc(CNCC3CCN(C)CC3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: BEEPNOPDXUGEBT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 516.65, ALogP 4.83, HBA 8, HBD 3, PSA 96.56, QED 0.28
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2oc(=O)n(C)c2c1
InChIKey: ASQCLYSQNKEOCC-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.46, ALogP 2.36, HBA 9, HBD 3, PSA 145.14, QED 0.44
Compound (SMILES): NC(=O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: JRHYCFDLXYGGSF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.08, ALogP 2.69, HBA 4, HBD 1, PSA 73.8, QED 0.92
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: YLLWWSGXQRBKRT-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 397.52, ALogP 5.92, HBA 4, HBD 1, PSA 95.29, QED 0.28
Compound (SMILES): Cc1cc(N)nc(CCCN(C)C)c1
InChIKey: UOGCIQPLIAZGRO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 193.29, ALogP 1.47, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(F)cc3)n2)c1
InChIKey: CFONCXPZRIAORQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 488.49, ALogP 4.47, HBA 6, HBD 4, PSA 90.97, QED 0.37
Compound (SMILES): CC(=O)N1CCN(c2cc(F)cc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)CC1
InChIKey: DTKJRMMWEXPPEW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (1434 to 1711 residues) (unknown origin) using SAM and biotin-Ahx-RKSAPATGGVKKPHR-NH2 as substrate preincubated for 30 mins followed by substrate addition by topcount scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.44, ALogP 3.68, HBA 3, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: CEPISIRFHSRJHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.59, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(C)c4F)cc3c21
InChIKey: GKZCNOWVCLYAIG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 494.57, ALogP 3.33, HBA 7, HBD 2, PSA 93.42, QED 0.39
Compound (SMILES): O=C(c1ccccc1F)N1CCN(Cc2c(-c3ccc(Br)cc3)nc3ccccn23)CC1
InChIKey: NABAWQRCDXXOMF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK-1 expressed in Xenopus laevis oocytes assessed as inhibition of channel current at +40mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 493.38, ALogP 4.86, HBA 4, HBD 0, PSA 40.85, QED 0.41
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccc(F)cc1)C2)c1ccccc1
InChIKey: KSQMGWVHHXRWKF-XYEHWOGUSA-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 cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 339.45, ALogP 4.34, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1[C@H](c2nc3cccc(F)c3c(=O)n2-c2cccnc2)C[C@@H]2CCCC[C@@H]21
InChIKey: DUEZCIIABAXAPV-GKCIPKSASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kdelta expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 497.54, ALogP 3.26, HBA 10, HBD 2, PSA 152.63, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cc(Cl)cc(Cl)c1)C1COC1
InChIKey: FXAKVJOQTXLHGI-VQIMIIECSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.38, ALogP 3.48, HBA 6, HBD 3, PSA 95.17, QED 0.51
Compound (SMILES): CCN(CCCCCCn1nc(-c2cccc(N(C)C)c2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: VWBABNAZNFADJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 491.68, ALogP 4.83, HBA 7, HBD 1, PSA 64.84, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ZBPLMNKLJHKRJP-CYBMUJFWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 468.34, ALogP 6.27, HBA 5, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): C=CC(=O)N(C)CCOc1cnccc1-c1ccc(CN2CCN(C(C)C)CC2=O)c(C)c1
InChIKey: OMQQYBUSHGNDBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 450.58, ALogP 3.13, HBA 5, HBD 0, PSA 65.98, QED 0.55
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RDGKDEZKZNBISB-SLFMBYJQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.54, ALogP -2.26, HBA 16, HBD 6, PSA 229.91, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: CLARJVWOEFSGDJ-CYBMUJFWSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.37, ALogP 2.57, HBA 8, HBD 1, PSA 105.9, QED 0.47
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@H](C)O)cc4)c3c2)cc2c1N1CCN(C)C[C@H]1CC2
InChIKey: VKLUEVLXUNEOCS-KDYSTLNUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.68, ALogP 4.72, HBA 5, HBD 2, PSA 75.7, QED 0.4
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC1)C2
InChIKey: ZDRPDEFDVKGPFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.45, ALogP 4.06, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCC(=O)NO)n2)o1
InChIKey: FCIAWMPGAVAUAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.49, ALogP 2.86, HBA 10, HBD 3, PSA 154.21, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccco3)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: KHTYLSIHFRAWQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 137.4 nM (pChEMBL 6.860000133514404)
Descriptors: MW 504.55, ALogP 5.88, HBA 7, HBD 4, PSA 135.17, QED 0.2
Compound (SMILES): Cc1c(N[C@@H](c2ccc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1Cl
InChIKey: BOYQHMZXSLJFLB-RCDICMHDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human Androgen receptor measured by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.86, ALogP 5.19, HBA 5, HBD 2, PSA 92.98, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(F)c2)cc1
InChIKey: HDLQZPVIGSEDFJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.28, ALogP 3.02, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCCCCN1C[C@@H]2[C@@H](C1)OCc1c(-c3ccccc3)nnn12
InChIKey: LOGXPFRBKSFILT-NVXWUHKLSA-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 measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 312.42, ALogP 2.89, HBA 5, HBD 0, PSA 43.18, QED 0.8
Compound (SMILES): NOCc1cccc(N2CCOCC2)c1
InChIKey: MKKFBBPLZRDGFU-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 208.26, ALogP 0.91, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc(C(F)F)c2cc(N3CCNCC3)ccc21
InChIKey: DONXZZSVJOYXQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: 32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, a compound of the present invention having different test concentrations, 100 μM 5-HT (5-HT was used to eliminate nonspecific binding sites) and a buffer solution were mixed uniformly. Then the resulting mixture was incubated at 37° C. for 120 min, in which the buffer solution comprised 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.After incubation, the resulting mixture was filtered by a fiberglass filter (GF/B, Packard) in vacuo, and the filter membrane of the fiberglass filter was preimpregnated with 0.3% PEI before the filtering and washed with 50 mM of Tris-HCl for several times after the filtering. After the filter membrane was dried, and the radioactivity of filter membrane was determined by liquid scintillation counting by using a scintillometer (Topcount, Packard). The reference standard was 5-HT, and competitive inhibition curves were plotted based on several inhibition ratios and the corresponding compound concentrations. IC50 values were calculated by non-linear regression analysis using Hill equation curves, and the Ki values were calculated from IC50 by using the ChengPrusoff equation.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.43, ALogP 3.36, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): O=C(OCc1ccccc1)N1CCOCC1c1cccc(N2CCN(C3CCCC3)CC2)c1
InChIKey: JEAHRMVLQDOFBM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 449.6, ALogP 4.46, HBA 5, HBD 0, PSA 45.25, QED 0.67
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cc2)cn1
InChIKey: SFLQJWSAVRVOAN-KCWPFWIISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.59, ALogP 2.98, HBA 5, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1OC
InChIKey: HLSPYEFIWCWUBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.57, ALogP 3.54, HBA 6, HBD 2, PSA 120.61, QED 0.39
Compound (SMILES): Cl.Oc1c(Br)cccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: PONFZHXXQYSOSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)cc1
InChIKey: WQIVPDKBAHQPEF-LQKURTRISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 473.96, ALogP 3.86, HBA 6, HBD 1, PSA 79.59, QED 0.33
Compound (SMILES): COc1ccc(C2CC(c3ccc(C(F)(F)F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: UYCCXFIFQCPLTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 535.54, ALogP 4.73, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CC[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: OJAZQFYFIVPIPW-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.33, ALogP 1.31, HBA 5, HBD 2, PSA 77.15, QED 0.88
Compound (SMILES): [11CH3]N1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1
InChIKey: UUPPIQKPNBIUKY-BJUDXGSMSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.49, ALogP 3.15, HBA 6, HBD 1, PSA 75.75, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(C(=O)O)cn2)cc1C#N
InChIKey: MWTQXEAIRBISCL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 283.29, ALogP 2.5, HBA 5, HBD 1, PSA 96.1, QED 0.93
Compound (SMILES): C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCCNC4=O
InChIKey: FZOZXZULMJSKFW-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 383.38, ALogP 1.78, HBA 7, HBD 1, PSA 80.99, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(C)=O
InChIKey: CHIKJGTYMJUDGE-BTRGJUCVSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 1 hr by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1081.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4ccc(C)cc4)cc3F)c2cc1OC
InChIKey: CGILQAHGHCBXOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 527.56, ALogP 6.22, HBA 8, HBD 2, PSA 99.53, QED 0.25
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(c5ncc(C(=O)NO)cn5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: DTYUAFQIQYXAKJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 636.72, ALogP 3.15, HBA 11, HBD 4, PSA 174.26, QED 0.15
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CC#N)c4)c3n2)C1
InChIKey: KFAZKKZRIOFNKG-OYLFLEFRSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 566.49, ALogP 4.19, HBA 10, HBD 2, PSA 134.3, QED 0.36
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(-n2cnc3ccccc32)c2cc[nH]c2n1
InChIKey: LTYSBFHPZOPASG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 27.63 nM (pChEMBL 7.559999942779541)
Descriptors: MW 537.67, ALogP 4.27, HBA 9, HBD 2, PSA 90.37, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(-n2ccc3ccccc32)c2cc[nH]c2n1
InChIKey: VEMWMGUQXCHQTF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 166.13 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.55, ALogP 4.41, HBA 7, HBD 2, PSA 74.24, QED 0.41
Compound (SMILES): Brc1ccc2nc(-c3ccccc3)nn2c1
InChIKey: BCGHTABUSCLETP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.12, ALogP 3.16, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3cnc(N4CCC(N5CCN(C)CC5)CC4)nc3)nc2)c1F
InChIKey: MIOPZVIHARQDEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 556.62, ALogP 3.1, HBA 11, HBD 1, PSA 101, QED 0.42
Compound (SMILES): CN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIKey: NNGVMERLTTVLQP-UKPAFZAXSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 623.74, ALogP 4.65, HBA 10, HBD 1, PSA 129.43, QED 0.23
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(=O)NO)ccc21
InChIKey: HSEFCXOBQPYSAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 267.29, ALogP 2.36, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3nc(-c4cnn(C)c4)cnc3c2)c1
InChIKey: YYMGAHUGGLEVAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 446.56, ALogP 4.18, HBA 8, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCC(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
InChIKey: FULJWWXLSFUQQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 331.9 nM (pChEMBL 6.480000019073486)
Descriptors: MW 813.91, ALogP 5.42, HBA 10, HBD 5, PSA 200.8, QED 0.06
Compound (SMILES): CCN(CC)CCCOc1cc2c(c3c1[C@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: YRXPDOFFPQIVJM-IZZNHLLZSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 675.91, ALogP 7.98, HBA 8, HBD 0, PSA 99.21, QED 0.19
Compound (SMILES): COCC1CN(c2noc3cc(OCCCC(F)(F)F)ccc23)[11C](=O)O1
InChIKey: SQMNCLANJWZZOG-HUYCHCPVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human MAO-B assessed as inhibition constant
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 374.32, ALogP 3.52, HBA 6, HBD 0, PSA 74.03, QED 0.69
Compound (SMILES): N#Cc1ccc(CN2CCN(C(=O)c3ccc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)nc3)CC2)cc1
InChIKey: JCHPCYGJFBKVFG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 476.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 518.5, ALogP 4.65, HBA 7, HBD 0, PSA 99.15, QED 0.38
Compound (SMILES): COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCOCC1
InChIKey: JLWMWXPAIGNKLB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf (unknown origin) in presence of ATP by hotspot kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 631.05, ALogP 7.37, HBA 7, HBD 2, PSA 94.18, QED 0.2
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCC[C@H]4CO)cc3)cn2c1NC(=O)OCc1ccc(F)cc1
InChIKey: SEJDOSIBOAAJQU-SANMLTNESA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Negative allosteric modulation activity against human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 30 mins by multi-mode microplate reader
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 516.62, ALogP 5.72, HBA 6, HBD 2, PSA 79.1, QED 0.31
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(C)c1cccc(OC)c1
InChIKey: ACDXWXZIFNCTKB-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 > 75 nM (pChEMBL 7.125)
Descriptors: MW 475.59, ALogP 5.24, HBA 6, HBD 2, PSA 86.13, QED 0.46
Compound (SMILES): O=C(NCCC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: JSKZIEAWHDKUDG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 531.61, ALogP 5.37, HBA 4, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): O=C(COc1cc(F)ccc1[N+](=O)[O-])NCCN1CCN(Cc2ccccc2)CC1
InChIKey: LFMKGNKNBKYFSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 416.45, ALogP 2.05, HBA 6, HBD 1, PSA 87.95, QED 0.5
Compound (SMILES): FC(F)(F)Oc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: QOCXPFRFZAKBPW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 251.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.87, ALogP 6.64, HBA 7, HBD 2, PSA 71.96, QED 0.33
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(Cl)cc5)CC4)C3)c2cc1OC
InChIKey: OKDBVFUGMDQFGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as stimulation of ERK1/2 phosphorylation incubated for 15 mins by Alpha LISA assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 468, ALogP 3.95, HBA 7, HBD 0, PSA 53.96, QED 0.54
Compound (SMILES): O=C(C1CCCCC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: LCXAXLLXBJPQFP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 541.7, ALogP 7.08, HBA 7, HBD 0, PSA 98.15, QED 0.3
Compound (SMILES): Nc1nc(Nc2ccc(CNC(=O)CCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
InChIKey: OYAFTFKNDYWZEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 699.78, ALogP 3.71, HBA 12, HBD 5, PSA 202.15, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)C(=O)/C(=C/c1cccnc1)C2
InChIKey: LQWRPNYOMCCISX-CXUHLZMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 335.4, ALogP 4.23, HBA 4, HBD 0, PSA 48.42, QED 0.78
Compound (SMILES): C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C6CC6)cc5)c(F)c4)c23)CC1
InChIKey: DLRUAFWOKUSYQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 521.6, ALogP 5.37, HBA 4, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): O=C1OCCN1C(=O)C(Cc1ccco1)Sc1nc2cc(Cl)c(Cl)cc2n1Cc1ccccc1
InChIKey: GKBJVGPLGOBPLT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 516.41, ALogP 5.67, HBA 7, HBD 0, PSA 77.57, QED 0.29
Compound (SMILES): CCCC1CCCc2c1[nH]c(=O)c(C#N)c2-c1ccc(C)cc1
InChIKey: DJLRUDRIVZIRRV-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.41, ALogP 4.44, HBA 2, HBD 1, PSA 56.65, QED 0.91
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3cnc(N)c(C(=O)NC[C@@](C)(O)C(F)(F)F)n3)cc2)CC1
InChIKey: YGTDTVKAZAIEIJ-JOCHJYFZSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 480.54, ALogP 2.29, HBA 7, HBD 3, PSA 107.61, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccc(OCC)cc2)CC1
InChIKey: QPFJLWMNMJKMBL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 303.36, ALogP 2.22, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCN(C(=O)c3ccc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)nc3)CC2)cc1
InChIKey: GHMSMTUDFJNLKZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 272.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 571.58, ALogP 4.18, HBA 8, HBD 0, PSA 109.5, QED 0.34
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1F
InChIKey: HQYDIXGOMHKCKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.82, ALogP 6.46, HBA 4, HBD 3, PSA 91.15, QED 0.28
Compound (SMILES): CC(=O)SCCCCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21
InChIKey: IYGAUBWYNWNTKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.69, ALogP 6.43, HBA 4, HBD 1, PSA 51.1, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)cc2F)ccn1
InChIKey: KCBBDWLXBHSCCC-AWEZNQCLSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 363.41, ALogP 3.74, HBA 4, HBD 2, PSA 77.24, QED 0.79
Compound (SMILES): Cn1ncc(-c2cnc3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: MDPGXGLQPVLSMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using H2A and 3H-SAM as substrates preincubated for 20 mins followed by substrate addition incubated for 60 mins in presence of MTA by radiometric HotSpot assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 413.47, ALogP 2.93, HBA 8, HBD 2, PSA 126.27, QED 0.47
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1COCCN1)S(=O)(=O)c1ccc(NO)cc1
InChIKey: VQYXTIBFRVQBTC-KMDXXIMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.65, ALogP 1.21, HBA 8, HBD 5, PSA 140.23, QED 0.26
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cc(OC)c(OC)c(OC)c4)ccc3C2=O)c1
InChIKey: KFKLKLFTFYFDLN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.5, ALogP 4.42, HBA 6, HBD 0, PSA 66.46, QED 0.53
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21)NO
InChIKey: UBLBCQRYDFNHSB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 427.93, ALogP 4.68, HBA 4, HBD 3, PSA 83.36, QED 0.25
Compound (SMILES): Nc1ncc(-c2cnn(CC3CCNCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: ZOMQASFZVQEKHR-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.55, ALogP 2.86, HBA 6, HBD 2, PSA 89.07, QED 0.81
Compound (SMILES): N=C(N)NCCCN(CCCN)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: ALBPVVFHRWZNEG-SDPXSBNPSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 422.49, ALogP -2.45, HBA 11, HBD 7, PSA 210.47, QED 0.12
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cncs3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: ZWDWHVRLANZWRQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.53, ALogP 4.15, HBA 9, HBD 0, PSA 97.48, QED 0.35
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)cn3)n2)cc1
InChIKey: FAMNPWQUSIAASY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 113.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 553.54, ALogP 4.71, HBA 8, HBD 0, PSA 93.82, QED 0.31
Compound (SMILES): COc1ccc(N2C(=O)C[C@@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl
InChIKey: BCTFYSPPQVQDML-DZRGJMJISA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 535.04, ALogP 6.58, HBA 7, HBD 0, PSA 82.62, QED 0.26