lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1[C@@H](O)CN1c1cc(NC(=O)c2cccc(-c3cnn(C)c3)n2)c(C(F)(F)F)cn1
InChIKey: YUKWHAZRUFATPE-DIFFPNOSSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.41, ALogP 2.72, HBA 7, HBD 2, PSA 96.17, QED 0.66
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3nnn[nH]3)cc3cc[nH]c23)CC1
InChIKey: KXTDNAHBMNKSCH-SHTZXODSSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 384.44, ALogP 2.05, HBA 6, HBD 3, PSA 117.81, QED 0.54
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1C(C)CC[C@H](O[C@H](CO)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: KVUBPLNOKTUSEP-CQYDQKQQSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 528.48, ALogP 6.84, HBA 4, HBD 2, PSA 70, QED 0.33
Compound (SMILES): OC[C@H]1N[C@H](CCCCCCCC2CCc3ccccc3C2)[C@@H](O)[C@@H]1O
InChIKey: INZOIBIOQAJDOV-BTFIMFBOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.53, ALogP 2.58, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2-c2ccc(OC)cc2)cc1
InChIKey: XXBHVRBFSCZUGQ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.44, ALogP 2.3, HBA 6, HBD 2, PSA 110.52, QED 0.63
Compound (SMILES): [O-][n+]1c(-c2ccc(Br)cc2)nc2ccc(F)cn21
InChIKey: SEYHSQJDXUQKEU-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 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.11, ALogP 2.54, HBA 3, HBD 0, PSA 44.24, QED 0.51
Compound (SMILES): CN(C(=O)Cn1nc2c(c1C(F)(F)F)CCC2)c1ccccc1
InChIKey: HJYMFWZWFSBXFB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.32, ALogP 3.05, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): FC(F)(F)c1cnc(-n2ccc3ncccc32)nc1Cl
InChIKey: IZZXTXGSIDXPGI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.66, ALogP 3.49, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): Oc1ccc(CCNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1
InChIKey: KTSWJEQVEJFPOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.89, ALogP 5.37, HBA 5, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): CC(C)(C)NC(CO)c1cc(C(F)(F)F)c(N)c(S(C)(=O)=O)c1.Cl
InChIKey: LOBTXWJXGIBUCK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.39, ALogP 2.11, HBA 5, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCCC3
InChIKey: CPATYMTVHBVJAQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 345.45, ALogP 3, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN1CCS(=O)(=O)CC1)S(=O)(=O)c1ccc(NO)cc1
InChIKey: KFIYUUNNABMJFJ-LOSJGSFVSA-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 = 47.42 nM (pChEMBL 7.320000171661377)
Descriptors: MW 582.75, ALogP 0.95, HBA 9, HBD 4, PSA 156.35, QED 0.25
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4cccc(Br)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: RDBYFPGWORQRTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.38, ALogP 5.2, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2cccc(C(=O)O)c2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: ADZRQNWWLGEVAO-FCTXCRTPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 754.66, ALogP 7.9, HBA 6, HBD 5, PSA 136.99, QED 0.1
Compound (SMILES): O=C(Nc1nc2cc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2o1)C1CCCCC1
InChIKey: CTKSKNBGONZSNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 7446 nM (pChEMBL 5.130000114440918)
Descriptors: MW 493.57, ALogP 2.87, HBA 10, HBD 1, PSA 118.74, QED 0.57
Compound (SMILES): Cc1ccc(CC(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1
InChIKey: GZIZZJRGVGTFIZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 356.43, ALogP 5.29, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Cc1nc(N2C[C@@H](CC(=O)Nc3ccncc3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
InChIKey: YCQPLARUWCECQR-PBHICJAKSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS expressed in human THP-1 cells assessed as reduction of IFN-beta expression by ELISA assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.45, ALogP 3.39, HBA 7, HBD 2, PSA 121.45, QED 0.49
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NC[C@@H](N)C(=O)N3)oc2ccccc12.Cl
InChIKey: SRBULNLATGWQHT-MRDFRBPYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabL assessed as measuring NADH consumption rate
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 405.46, ALogP 2.5, HBA 6, HBD 3, PSA 113.49, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3c2cnn3CC(F)(F)F)n[nH]1
InChIKey: VKESSZDKVHMCPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 436.83, ALogP 4.43, HBA 7, HBD 3, PSA 96.34, QED 0.41
Compound (SMILES): CN1CCC(S(=O)(=O)N[C@@H](COCc2ccccc2)C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)CC1
InChIKey: WSESQHONPXURFP-SANMLTNESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to GHS-R1a (unknown origin) assessed as inhibition constant
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 604.79, ALogP 1.93, HBA 7, HBD 1, PSA 116.33, QED 0.47
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccc(F)cc3)C2=O)cc1
InChIKey: KFADPVYQYHIKEA-XSFVSMFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 2632 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.49, ALogP 5.01, HBA 3, HBD 2, PSA 75.43, QED 0.43
Compound (SMILES): COc1cc(-c2n[nH]cc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: LUQYHRCIONRYIW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 406.47, ALogP 3.46, HBA 5, HBD 2, PSA 110.96, QED 0.53
Compound (SMILES): O=c1[nH]c(CCCN2CCN(c3ccc(F)cc3F)CC2)nc2c(Cl)cccc12
InChIKey: KYNSBOKWWDZNCG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.88, ALogP 3.61, HBA 4, HBD 1, PSA 52.23, QED 0.69
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(Oc3cnoc3-c3ccccc3Cl)cc2)c1
InChIKey: HOOPPRLRYRXMSW-CMDGGOBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by SpectraMax 340 microplate reader Analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 417.85, ALogP 6.66, HBA 4, HBD 1, PSA 72.56, QED 0.36
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4cnnc4)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1
InChIKey: JTNDJAJCJJIOTQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.52, ALogP 3.96, HBA 8, HBD 0, PSA 87.3, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(C(=O)Nc2cccs2)c1
InChIKey: FGRISWDEGDVXOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 421.57, ALogP 4.77, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: XZDGZZFKEYIZAS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 333.48, ALogP 5.13, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): C=CCC1(S(=O)(=O)n2nc(C)c3c(C(=O)NCc4c(C)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: SMZHMYWXZCWMOM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 629.79, ALogP 3.68, HBA 9, HBD 2, PSA 133.29, QED 0.27
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3ccc(F)cc3F)n2)c1
InChIKey: SBWJKKKOWMCVFJ-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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 472.93, ALogP 4.25, HBA 6, HBD 4, PSA 90.97, QED 0.41
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: ZPJYDNLEBFBXAU-CIAFOILYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 428.43, ALogP 1.44, HBA 9, HBD 1, PSA 154.2, QED 0.34
Compound (SMILES): Fc1ccc(CN2C[C@@H]3[C@@H](C2)OCc2c(-c4cccnc4)nnn23)cc1
InChIKey: SGUCWPXLHAVYLD-SJLPKXTDSA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.39, ALogP 2.43, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C#N)cn1)C[C@H](C)N2C(C)=O
InChIKey: FQIILLCMQDMGGP-SCLBCKFNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.45, ALogP 3, HBA 5, HBD 2, PSA 98.12, QED 0.85
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2ncccc2Br)CC1
InChIKey: JOHWDOYBTQYCSO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.27, ALogP 3.07, HBA 4, HBD 2, PSA 77.15, QED 0.69
Compound (SMILES): Fc1cc2c(cc1Cl)Nc1ncnc3ccc(cc13)OCCOCCO2
InChIKey: HMCUQWBFJYNLQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.79, ALogP 3.95, HBA 6, HBD 1, PSA 65.5, QED 0.64
Compound (SMILES): Cc1nc(N2CCOCC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: CKZXLBVKAYSONS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 464.38, ALogP 4.55, HBA 8, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1N=Cc2ccc(Oc3ccc(C(F)(F)F)cc3/C=N/O)cc2B1O
InChIKey: RQCGOVKSYFGMTG-AUEPDCJTSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of His-tagged Mycobacterium tuberculosis H37Rv InhA expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.2
Compound (SMILES): CN1C(=O)c2cc3ccccc3cc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21
InChIKey: MFWHDFGMXHATNR-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 in HEK293 cells assessed as effect on MYPT1 phosphorylation at Ser445 incubated for 3 mins by immunoblotting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.54, ALogP 3.85, HBA 8, HBD 2, PSA 91.21, QED 0.49
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#Cc4ccncc4)cc13)CCC2
InChIKey: CMKVCNFBVVCBHG-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 351.41, ALogP 3.49, HBA 4, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): COc1cc(C(=O)[O-])ccc1CSc1ccncc1N(C)c1ccc(C#N)c2ccccc12.[Na+]
InChIKey: GNXUKKVJHAQDQR-UHFFFAOYSA-M
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of 6-CFL uptake preincubated for 30 mins followed by incubation with 6-CFL and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 25540 nM (pChEMBL 4.590000152587891)
Descriptors: MW 455.54, ALogP 5.87, HBA 6, HBD 1, PSA 86.45, QED 0.35
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3cccc(Br)c3)c2)c2c(=O)[nH]cnc21
InChIKey: KNMCGLMBLTWHQI-LICLKQGHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 14660 nM (pChEMBL 4.829999923706055)
Descriptors: MW 517.39, ALogP 4.85, HBA 6, HBD 2, PSA 116.46, QED 0.3
Compound (SMILES): Cc1ccc2nc3c(c(NCCO)c2c1)CCCC3
InChIKey: QAKQWGSCAYEALR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 3 hrs by ThT fluorescence assay
Measurement: IC50 = 2954 nM (pChEMBL 5.53000020980835)
Descriptors: MW 256.35, ALogP 2.83, HBA 3, HBD 2, PSA 45.15, QED 0.89
Compound (SMILES): Cc1cccc(C2CC(=O)c3c(O)cc(O)c([C@@H]4CCN(C)C[C@@H]4O)c3O2)c1
InChIKey: IKMLTMFWMJPBIL-FQPPOJKCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 383.44, ALogP 2.89, HBA 6, HBD 3, PSA 90.23, QED 0.74
Compound (SMILES): C[C@H]1CN2Cc3ccc(F)cc3OCCNC(=O)c3cnn4cc(c2nc34)O1
InChIKey: UFFXJGJRTQNGJC-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin)
Measurement: IC50 = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 383.38, ALogP 1.78, HBA 7, HBD 1, PSA 80.99, QED 0.64
Compound (SMILES): Nc1cc(-n2ccc(NC(=O)C3(c4ccccc4F)CC3)n2)ccn1
InChIKey: KYTYLTKYBNGOBJ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.36, ALogP 2.66, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): O=S1(=O)CC=Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2O1
InChIKey: NKBWJOFBPSCCIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 340.32, ALogP 4.11, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): Cc1c(COc2ccc(CNCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: LNEDQAWTOMOVLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.47, ALogP 4.37, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CC(c1ccc(Oc2ccccc2)cc1)c1nc2cc(-c3n[nH]c(=S)o3)ccc2[nH]1
InChIKey: WAWZUUOFRBKLTQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in human A549 microsomal preparation using PGH2 as substrate preincubated for 15 mins followed by substrate addition for 1 min by RP-HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.49, ALogP 6.22, HBA 5, HBD 2, PSA 79.73, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3c2cnn3C(C)C)n[nH]1
InChIKey: WIUNPTFJPZHEJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 396.89, ALogP 4.45, HBA 7, HBD 3, PSA 96.34, QED 0.45
Compound (SMILES): CCc1c(-c2csc(N3CCN(Cc4conc4COC)CC3)n2)[nH]c(C)c1C(C)=O
InChIKey: XEHFWHOLLQLOJG-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 443.57, ALogP 3.67, HBA 8, HBD 1, PSA 87.49, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(C(=O)NO)cc1F
InChIKey: OSESKYOKQSXMFJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 441.5, ALogP 3.34, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): Cc1ccnc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)c1
InChIKey: NQLMHXRNQWPCBA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 494.52, ALogP 4.56, HBA 6, HBD 0, PSA 68.84, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)C1(SCC(=O)N1Cc1ccc(C(=O)O)cc1)C(=O)N2C(=O)C1CCCCC1
InChIKey: MXKOCXHXNKJBTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.08, HBA 5, HBD 1, PSA 94.99, QED 0.67
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(-c5cn(C)nn5)ccc4n3)cn2)CC1
InChIKey: FSTKHDKXJSSGJP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.56, ALogP 2.08, HBA 12, HBD 2, PSA 123.61, QED 0.43
Compound (SMILES): COc1ccccc1CN(C)CCCCCCn1nc(-c2ccccc2O)ccc1=O
InChIKey: LHPMIKKBUBBPJC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 421.54, ALogP 4.32, HBA 6, HBD 1, PSA 67.59, QED 0.47
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(cn2)OCCC3)CO1
InChIKey: MNQJYZBAZZOXJZ-QNOHLQOMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.49, ALogP 2.27, HBA 8, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: HQDRWUPXTFUGOS-MPQVNBNESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1319.35
Compound (SMILES): CC(=O)NCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: DFMRSQFIIPOPDA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.18, ALogP 4.85, HBA 4, HBD 1, PSA 64.11, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C)nc3)ccc2C)cc1
InChIKey: ZKRBQBKMMRYJKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole cell patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.51, ALogP 3.74, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(C(F)(F)F)cc3)o2)ccc1O
InChIKey: JYQOQNLXJDCXHD-YCRREMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 362.31, ALogP 4.64, HBA 5, HBD 1, PSA 68.38, QED 0.73
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCc3ccccc32)cc1
InChIKey: RPCMTLXSDIBBNI-HSZRJFAPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 442.49, ALogP 4.41, HBA 3, HBD 2, PSA 85.23, QED 0.61
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: BBWRQYFHILXCLD-AHXFAESDSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.51, ALogP 3.39, HBA 10, HBD 2, PSA 141.12, QED 0.46
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: LOMBGAMTXFPUEJ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 595.08, ALogP 2.34, HBA 11, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): CN1C(=O)C(CCNc2ccc(C(=O)c3ccccc3)cc2)COC12C=CC(=O)C=C2
InChIKey: VZPNZLLTOMDMNC-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 416.48, ALogP 3.22, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CCn1cc(-c2cc(Cn3ccn(C)c3=N)cc3c2CCN(Cc2cc(OC)cc(OC)c2)C3=O)c(C(F)(F)F)n1
InChIKey: XQKWUJVZVJKWFS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki < 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 568.6, ALogP 4.47, HBA 8, HBD 1, PSA 90.3, QED 0.34
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cnn(C4CCC4)c3)n2)cn1
InChIKey: DKXXASKVFUUZJT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 322.37, ALogP 2.66, HBA 6, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(C#N)cccc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: QDZZGBIMECPPGD-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.47, ALogP 4.01, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCC(CO)CC4)ccc3[nH]2)c1C
InChIKey: LAWMIFDIYQUOOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.47, ALogP 3.59, HBA 4, HBD 3, PSA 85.01, QED 0.62
Compound (SMILES): O=C(NCCN1C(=O)C=CC1=O)c1cc2ccccc2[nH]1
InChIKey: SYPJIXTYHIAVGY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS CoV-2 main protease expressed in Escherichia coli BL21 (DE3) expression system using Mca-AVLQSGFR-K(Dnp)K as substrate by fluorescence method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 283.29, ALogP 0.82, HBA 3, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: NCYGASZSBZTJJB-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.55, ALogP 2.96, HBA 10, HBD 0, PSA 102.16, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(/C=C/C(=O)NO)c2)o1
InChIKey: ALUBLBMIZNEPIT-SOFGYWHQSA-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 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 390.4, ALogP 2.54, HBA 8, HBD 3, PSA 132.09, QED 0.27
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2cc(F)ccc2Cl)C(=O)C32CC2)cc1
InChIKey: BTEZMGVGCNGXKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 473.92, ALogP 3.63, HBA 6, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): CCCCOc1cccc(/C=C/[N+](=O)[O-])c1
InChIKey: WDDLDNOJJFVOSD-BQYQJAHWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 221.26, ALogP 3.11, HBA 3, HBD 0, PSA 52.37, QED 0.42
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C
InChIKey: XRMRDVMDXPMVMP-SILNSSARSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 522.01
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCC)cc1O
InChIKey: WBRXESQKGXYDOL-DLBZAZTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Positive allosteric modulation of JWH-133-induced agonist activity at wild type CB2 receptor (unknown origin) stably expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP levels preincubated for 15 mins followed by forskolin addition incubated for 15 mins by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.44, ALogP 5.46, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c1
InChIKey: UNRZERCRSJMUJU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 1952 nM (pChEMBL 5.710000038146973)
Descriptors: MW 554.43, ALogP 6.21, HBA 7, HBD 1, PSA 91.68, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N(C)C)C1
InChIKey: JUKPMIIZNGISMX-JETMSAPDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 531.01, ALogP 2.04, HBA 10, HBD 3, PSA 121.31, QED 0.44
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(Oc2ccc(F)cc2)cc1)C(C)C)C(=O)OCC
InChIKey: PCWYGGAOOCPOKS-CPWGOLPVSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 599.66, ALogP 3.28, HBA 8, HBD 3, PSA 149.13, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: PJXNRONSFWTMDL-YYBNVSHVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 403.87, ALogP 4.55, HBA 3, HBD 0, PSA 54.45, QED 0.33
Compound (SMILES): C#CCNCc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N
InChIKey: MAERRSOCYPNKIO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 271.27, ALogP 2.07, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NUDOJONHRJASAX-NTEUORMPSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 using fluorogenic Benzyl-Lys(Succinyl)-AMC as substrate incubated for 2 hrs measured by fluoroscence based microplate reader method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 437.8, ALogP 4.75, HBA 6, HBD 2, PSA 146.47, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4ccc(C(F)(F)F)cc4)o3)cc2)cc1
InChIKey: FRKQERNKJOMALL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate measured after 30 mins by spectrofluorometer analysis
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.54, ALogP 6.16, HBA 6, HBD 1, PSA 85.09, QED 0.3
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(C)c4)cc23)C1
InChIKey: LESQOQKTGJFQCM-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 6292 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.5, ALogP 3.49, HBA 7, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): COc1cc(CCNCc2cccc(O)c2)c(OC)cc1C#N
InChIKey: RTWSFJCMCLECPU-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 = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 312.37, ALogP 2.61, HBA 5, HBD 2, PSA 74.51, QED 0.77
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: MJVVGQPISJDCKE-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 590.68, ALogP 2.63, HBA 7, HBD 1, PSA 126.71, QED 0.45
Compound (SMILES): N#CCc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccnc(N[C@@H]3CCN(C(=O)C4CC4)C3)n2)n1
InChIKey: IHKVJMUPCKDKOP-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.38, ALogP 4.12, HBA 7, HBD 1, PSA 99.73, QED 0.57
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3cccc4cnccc34)CC2)ccc1O
InChIKey: ILCUXGDQBPOPPZ-VQHVLOKHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK-peptide as substrate incubated for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 467.55, ALogP 2.89, HBA 6, HBD 1, PSA 100.04, QED 0.58
Compound (SMILES): COc1ncc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIKey: XFWLJDGSUGYPGN-LJWNLINESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of homozygous CFTR F508del mutant in human HBE cells by trans-epithelial current clamp assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 549.76, ALogP 6.13, HBA 5, HBD 2, PSA 91.76, QED 0.43
Compound (SMILES): COC1(CNC2CCOCC2)CN(c2ccc(N3C(=O)C(C)(C)c4ncc(Cl)cc4-c4ccc(Cl)cc43)cc2)C1
InChIKey: BNYLPHVXEHZIPS-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 581.54, ALogP 5.99, HBA 6, HBD 1, PSA 66.93, QED 0.39
Compound (SMILES): Cc1c(C(C#N)c2ccccc2Br)nc(SC(C)C)[nH]c1=O
InChIKey: PKKDDLNCLHLJTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.3, ALogP 4, HBA 4, HBD 1, PSA 69.54, QED 0.65
Compound (SMILES): O=C1NC=C(c2ccc3ccn(Cc4ccc(F)cc4)c3c2)C2C=CNC12
InChIKey: BKYNNFIHARLZJD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 359.4, ALogP 3.4, HBA 3, HBD 2, PSA 46.06, QED 0.75
Compound (SMILES): CCC(CC)Oc1cc(Oc2ccccc2)c(C)cc1NC(=O)c1c(O)nn2ccccc12
InChIKey: UGVKHMSVKUQKCN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.52, ALogP 5.96, HBA 6, HBD 2, PSA 85.09, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)Oc2cnccc2-c2cnn(-c3ccccc3)c2)cc1
InChIKey: VTROAQBXWNPBTF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 385.42, ALogP 4.55, HBA 6, HBD 0, PSA 66.24, QED 0.46
Compound (SMILES): CCNC(=O)NCCCSC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: KRKFXDWGQXGXSH-OXUWNYNTSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.49, ALogP -0.53, HBA 10, HBD 5, PSA 160.44, QED 0.36
Compound (SMILES): COc1cc2nn([C@H]3CC[C@@]4(CCC(=O)N4C)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIKey: HDVFOUJUARLQJK-QFMRLBMFSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus infected insect cells using KKARFSRFAGSSPSQSSMVAR as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 473.54, ALogP 3.45, HBA 8, HBD 1, PSA 106.65, QED 0.49
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4cnc5cn[nH]c5c4)CC3)cc2[nH]c1=O
InChIKey: GVBZXJBCNDEVRT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 389.46, ALogP 2.08, HBA 6, HBD 2, PSA 93.8, QED 0.56
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)C[C@H]1C)c1ccc(Cl)cc1
InChIKey: JNHNQKIFPQKEFS-MBOZVWFJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.03, ALogP 3.39, HBA 6, HBD 2, PSA 90.46, QED 0.65