lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NC(C)(C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
InChIKey: OSSMVMKSVHUBNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotinylated NAD+ as substrate by microplate reader method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 577.64, ALogP 4.92, HBA 6, HBD 4, PSA 159.24, QED 0.21
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2cn[nH]c2)C2CCN(C)CC2)cc1
InChIKey: GOATZVAJOQYDNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 399.54, ALogP 3.25, HBA 4, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2cn(-c3ccc(C(F)(F)F)c(C(F)(F)F)c3C(F)(F)F)nn2)cc1
InChIKey: NFGNJEXNQDMABS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human MCF7 cells using [3H]E1S as substrate incubated for 20 hrs by radioisotope cellular assay
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 520.33, ALogP 4.57, HBA 6, HBD 1, PSA 100.1, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ncccc4Cl)s3)cc2)CC1
InChIKey: LWCRIIOBDJWMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 428.95, ALogP 3.5, HBA 8, HBD 2, PSA 87.38, QED 0.6
Compound (SMILES): Cc1cc(C)nc(SC(=O)c2ccc(C#Cc3ccccc3)o2)n1
InChIKey: QSFOOZWBMNWOTK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 334.4, ALogP 4.02, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CNCc1ccc(C(=O)Nc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1
InChIKey: YFWJHLOIRLLAAK-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at TLR9 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.74, ALogP 3.35, HBA 9, HBD 2, PSA 94.45, QED 0.4
Compound (SMILES): CCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GPWADXHYJAZPAX-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): Cc1nc2cnc3ccc(-c4cc(F)c(O)c(F)c4)cc3c2n1C1CCN(C)CC1
InChIKey: VZMSYPAXPQEWBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 408.45, ALogP 4.81, HBA 5, HBD 1, PSA 54.18, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: OCYAGXIPGJZUJN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of full length human FTO (1 to 505 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 351.3, ALogP 0.81, HBA 7, HBD 2, PSA 156.57, QED 0.59
Compound (SMILES): CN(C)CCOc1ccc(C2C3=C(c4ccccc4C3=O)N(C)C(=O)N2CC(F)(F)F)cc1
InChIKey: UHCSIDMONQSCSL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 459.47, ALogP 4.21, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1
InChIKey: AUSSYIVWEQYNOZ-DQGIEBHESA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 675.66, ALogP 7.32, HBA 6, HBD 4, PSA 112.58, QED 0.13
Compound (SMILES): NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)[C@H](F)Cl
InChIKey: JDSRVQKJWVNPGQ-HKUYNNGSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.96, ALogP 2.52, HBA 5, HBD 3, PSA 130.83, QED 0.35
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(F)n1
InChIKey: QULSQEFCIVQHAV-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 351.47, ALogP 5.27, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2[N+](=O)[O-])[C@H]1NC(C)=O
InChIKey: FEAGQZNIGIPLEK-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 287.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 501.61, ALogP 4.27, HBA 7, HBD 3, PSA 130.8, QED 0.31
Compound (SMILES): COC(=O)/C=C/c1cccc(N(CC23CCC(c4nc(C)no4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIKey: VRJSAMVCBYPDEJ-VAWYXSNFSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 491.63, ALogP 5.77, HBA 6, HBD 0, PSA 85.53, QED 0.36
Compound (SMILES): COc1cccc(F)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: DLJHFTASKDWISV-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 539.7, ALogP 4.85, HBA 6, HBD 2, PSA 88.49, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@H]2CCCC[C@H]2C(=O)N2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: GHSGEEWGJSYGNE-JTZYHPENSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 889.03, ALogP 4.79, HBA 12, HBD 2, PSA 189.19, QED 0.16
Compound (SMILES): O=C(N/N=C/[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIKey: KXVWUWKGTKFSEW-YPLKKZFVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C] labeled AMG accumulation incubated for 15 mins
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 560.05, ALogP 4.16, HBA 7, HBD 4, PSA 116.31, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(/C=C/C2=CC(/C=C/c3ccc(N(CC)CC)nc3)=[O+][B-](F)(F)O2)cn1
InChIKey: WGUKZTIXCKBIDR-UTLPMFLDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human amyloid beta (1 to 42) monomer measured by fluorescence assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468.36
Compound (SMILES): Cc1cc2c(C(=N)N)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: AZPQZMYTEYYVDE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 412.5, ALogP 3.82, HBA 6, HBD 4, PSA 112.84, QED 0.29
Compound (SMILES): OC[C@@H]1Cc2cc(Cl)ccc2[C@H](c2ccccc2Cl)N1
InChIKey: NPNUHEMJKAJPFO-BLLLJJGKSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.21, ALogP 3.59, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(Cc2ccccc2)n1
InChIKey: KWYMDWISISCNQW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma kallikrein assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 2311 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.6, ALogP 4.59, HBA 5, HBD 2, PSA 72.94, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)CSC(N)=O)c1
InChIKey: VGANTMJTUBRJGJ-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 224.28, ALogP 1.75, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCN4CCCCC4)cc1c23
InChIKey: VUWQPPDEVQRNNY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): CC(N)C1CN(c2c(-c3cc(F)cc(C(F)(F)F)c3)cncc2-c2nc3c(F)ccc(F)c3[nH]2)C1
InChIKey: GEDJAVRFLNHXMV-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 = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 491.44, ALogP 5.51, HBA 4, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(c2cnccc2-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C)c2)CC1
InChIKey: IUSZISABOHBTFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescein-labeled polyGAT peptide as substrate incubated for 75 min in presence of ATP by time resolved fluorescence method
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 488.59, ALogP 3.5, HBA 7, HBD 1, PSA 104.46, QED 0.53
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@H]2C[C@@H](O)CN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: FAQDVYGMYVIYHD-CRAIPNDOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(-c3ccc(O[11CH3])c(F)c3)cnc2Cl)cc1
InChIKey: VYERBHSCSOLBFI-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCc1ccc(-c2nc3cc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: BZZJAVJGFQVBLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.9, ALogP 5.42, HBA 6, HBD 1, PSA 115.34, QED 0.31
Compound (SMILES): C[C@@H]1[C@H](O)CCN1c1cc(NC(=O)c2cccc(-c3cnn(C)c3)n2)c(C(F)(F)F)cn1
InChIKey: NSGBWKVTGDJMAI-KZULUSFZSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.43, ALogP 3.11, HBA 7, HBD 2, PSA 96.17, QED 0.64
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C5CCC5)c4)ccnc3[nH]2)CC1
InChIKey: UGLAUSUYIWERBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.56, ALogP 3.38, HBA 5, HBD 1, PSA 74.23, QED 0.67
Compound (SMILES): Cc1cccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c1C#N
InChIKey: FNNFNWQINVNKQO-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) by LRRKtide Adapta assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): [O-][NH+]1c2ccc(O)cc2[NH+]([O-])c2cc(Cl)c(Cl)cc21
InChIKey: AJGGYMWCALORIZ-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi TIM expressed in Escherichia coli using glyceraldehyde 3-phosphate as substrate preincubated for 2 hrs in presence of NADH/alphaGDPH by spectrophotometry
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 299.11, ALogP 1.7, HBA 3, HBD 3, PSA 75.23, QED 0.51
Compound (SMILES): N[C@H]1C[C@@H]1c1c(F)ccc(F)c1OCc1ccccc1
InChIKey: SCMWXKHXXPFGGO-FZMZJTMJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)CCl)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: ZHOKEEPTHUCNTR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 626, ALogP 5.02, HBA 9, HBD 0, PSA 119.48, QED 0.24
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCc4cccs4)ncnc32)C[C@@H]1O
InChIKey: YCGZEMSJVAIEDZ-UMNHJUIQSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.5, ALogP 0.43, HBA 11, HBD 3, PSA 158.14, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2cn(C)nc2Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)cc1
InChIKey: MSQYQJIDRIRYAK-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 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 543.56, ALogP 5.92, HBA 9, HBD 2, PSA 108.76, QED 0.24
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nc(C)ccc1F
InChIKey: NFELVQQHZHAYGB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.52, ALogP 3.06, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): COc1cc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc(OC)c1OC
InChIKey: UQDLCOPLFWMUFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.47, ALogP 3.95, HBA 8, HBD 3, PSA 111.56, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)c1
InChIKey: PAPNCLKLCSLOGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 437.5, ALogP 4.11, HBA 7, HBD 0, PSA 74.83, QED 0.4
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: DZXNYLQMXMVADP-LMMPKFLZSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 691.81, ALogP 7.76, HBA 7, HBD 2, PSA 123.27, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cccc(C2CC2)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: OWBVXWHFLPZRAW-CQSZACIVSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.41, ALogP 7.15, HBA 5, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): CS(=O)(=O)Cc1cc(O)c(O)c(Br)c1Br
InChIKey: BYDYQRLHNMDRJE-UHFFFAOYSA-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 spectrophotometry based esterase assay
Measurement: Ki = 53.75 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.02, ALogP 2.17, HBA 4, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cnn(C)c3)cc3cc[nH]c23)CC1
InChIKey: HOSCDQMPBBLMHE-WGSAOQKQSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 3.27, HBA 5, HBD 2, PSA 81.17, QED 0.6
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(F)(CC(C2)c2ccccc24)C3)CC1
InChIKey: DJDJULYMXYLTJX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.51, ALogP 3.6, HBA 2, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)n[nH]1
InChIKey: RJTVPQLMBWIFKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.02, ALogP 4.46, HBA 8, HBD 3, PSA 97.89, QED 0.35
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccccc5)no4)cn3)cc21
InChIKey: RGJYPCHOXLONBA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 216.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 669.66, ALogP 6.38, HBA 10, HBD 0, PSA 111.64, QED 0.17
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CC[C@@H](O)[C@@H](N)C3)nn12
InChIKey: XLPSCOCJCGVPTM-WCQYABFASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 363.42, ALogP 1.5, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: OVBRVYHGBQUXHR-IEBWSBKVSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.93, ALogP 3.82, HBA 5, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: DPOQOSJMDTZFOR-LBPRGKRZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of GST-tagged recombinant UCHL1 (unknown origin) using Ub-Lys-TAMRA as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 298.37, ALogP 2.55, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCC(O)CC5)n4c3)c3ccccc32)cc1
InChIKey: WYUFXWNYNNZXKN-XZWHSSHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 634.79, ALogP 6.26, HBA 9, HBD 3, PSA 121.84, QED 0.2
Compound (SMILES): CC(=O)N1CC=C(c2cnc(NCC3Cc4cc(F)ccc4O3)n3cnnc23)CC1
InChIKey: LCRMRSBJHAPOQV-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 408.44, ALogP 2.31, HBA 7, HBD 1, PSA 84.65, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2-c2n[nH]c(C)n2)n1
InChIKey: YMMDJJVHQPIRTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 506.01, ALogP 4.47, HBA 9, HBD 3, PSA 107.12, QED 0.33
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O)C1CN(C(=O)OC(C)(C)C)C1
InChIKey: NBXAVIZDYSIRAK-CRZNDOOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 482.58, ALogP 1.2, HBA 7, HBD 3, PSA 143.14, QED 0.4
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ncon5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: BFLXUOIESJEBLX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 561.05, ALogP 2.99, HBA 11, HBD 2, PSA 141.12, QED 0.31
Compound (SMILES): CC1(N)CCN(c2cnc(SC3CCCCC3)c(N)n2)CC1
InChIKey: AYHWLAOORWXMBP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 9554 nM (pChEMBL 5.019999980926514)
Descriptors: MW 321.49, ALogP 2.8, HBA 6, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(CCO)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O
InChIKey: QEOCVCRTNLETJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.59, ALogP 2.68, HBA 8, HBD 2, PSA 99.41, QED 0.5
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1
InChIKey: SBSSJQPICTZRIW-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 = 2514 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.33, ALogP 3.11, HBA 2, HBD 3, PSA 48.05, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccsc3)cc12
InChIKey: OMNRHZIRQMVKTD-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2792 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.55, ALogP 5.73, HBA 5, HBD 1, PSA 54.04, QED 0.4
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\c1ccc2c(c1)OCO2
InChIKey: YASSUQGNEXYLNC-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.36, ALogP 3.5, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: AJIIKPBRJPXZMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 387.91, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1
InChIKey: YHIWTRFGIAEQNV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 328.37, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: GHMATVSBVUMZAE-LOSJGSFVSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H] PK11195 from TSPO (unknown origin) assessed as inhibition constant
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 525.61, ALogP 4.36, HBA 4, HBD 4, PSA 128.36, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccccc1F)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: WERDEXBXZSRBOA-RXVVDRJESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of full length Trypanosoma brucei rhodesiense rhodesain expressed in pichia pastoris using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by fluorometric enzyme assays
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 395.48, ALogP 3.61, HBA 3, HBD 2, PSA 81.99, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIKey: MXGJDILSMMVXLA-FSSWDIPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse spinal cord MOP measured after 60 mins by liquid scintillation counter analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 597.68, ALogP -1.15, HBA 7, HBD 11, PSA 268.63, QED 0.06
Compound (SMILES): NNC(=O)c1nc(-c2cccc(O)c2)cc(N2Cc3ccccc3C2)n1
InChIKey: GXTCRIROBOBAGT-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.38, ALogP 1.97, HBA 6, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): O=c1ccc(-c2ccccc2O)nn1CCCCCCN1CCc2ccccc2C1
InChIKey: FYKFSSMXCDMSPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 403.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.36, QED 0.57
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: BFNSSQWDQAAEJR-QHCPKHFHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.47, ALogP 4.18, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): Nc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CN(Cc2nccs2)CCO1
InChIKey: VNLPYEMGHGDRRZ-MRVPVSSYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B (unknown origin)
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 400.39, ALogP 1.18, HBA 10, HBD 1, PSA 107.87, QED 0.7
Compound (SMILES): [2H]C1CC[C@@H](C)Oc2nc(c(N)cc2C(F)(F)F)-c2nnc(o2)[C@@](O)(C(F)(F)F)CC1[2H]
InChIKey: DLWARPJOYKCFJR-CHAFFKDUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of CFTR F508 deletion mutant expressed in HBE cells assessed as change in short circuit current incubated for 18 to 24 hrs in presence of forskolin, amiloride and human serum by voltage-clamp based chamber assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.34, ALogP 4.21, HBA 7, HBD 2, PSA 107.29, QED 0.59
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: QGKQWTDGYMKJSW-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 412.43, ALogP 2.35, HBA 8, HBD 4, PSA 156, QED 0.39
Compound (SMILES): CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: TVZNNFIVZKAFSM-STFWXSJUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 530.67, ALogP 2.46, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)COCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: PTJNYVXLFRBJGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 738.75, ALogP 0.44, HBA 12, HBD 6, PSA 247.87, QED 0.04
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc([N+](=O)[O-])cc1
InChIKey: LLXZVONSOWGFJC-IZZDOVSWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 238.27, ALogP 1.15, HBA 4, HBD 2, PSA 93.55, QED 0.36
Compound (SMILES): CCCCN(C(=O)Nc1c(-c2ccc(Oc3ccccc3)cc2)csc1C(=O)O)c1ccccc1
InChIKey: PGSMKJGMQUATKA-UHFFFAOYSA-N
Target: Energy-coupling factor transporter transmembrane protein EcfT (SINGLE PROTEIN), Lactobacillus casei
UniProt: A0A510WMC0
Assay: Inhibition of Lactobacillus casei ECF-FolT assessed as inhibition of radiolabelled folic acid uptake pre-incubated for 10 mins followed tritium labeled folic acid addition measured after 30 mins by liquid scintillation analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 486.59, ALogP 7.74, HBA 4, HBD 2, PSA 78.87, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YHFFPRXEDCKDGF-DCPZBWSHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 2813.31
Compound (SMILES): COc1ccc(CCNc2nc(N)c3nn(-c4ccccc4)cc3n2)cc1OC
InChIKey: WOMQVTVAGCUWGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor transfected in CHO cell membranes incubated for 60 mins and measured by by scintillation counting assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.45, ALogP 3.07, HBA 8, HBD 2, PSA 100.11, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCCCCCC(=O)NO)o1
InChIKey: YUQKZARLBONGOS-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 = 334.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.4, ALogP 2.43, HBA 8, HBD 3, PSA 132.09, QED 0.32
Compound (SMILES): CC(=O)c1cccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: ZMOZEVVIADAAHC-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 = 155.7 nM (pChEMBL 6.809999942779541)
Descriptors: MW 531.56, ALogP 7.98, HBA 7, HBD 2, PSA 79.8, QED 0.21
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(CS(=O)(=O)NCc3ccccc3F)cc2)n1
InChIKey: ZWFQTLKEXJJRFE-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 = 5038 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.41, ALogP 2.03, HBA 6, HBD 3, PSA 121.52, QED 0.55
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3c(c2)OC(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C3)cc1
InChIKey: RBADOYMMQHZSAY-LYKKTTPLSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 470.44, ALogP 0.95, HBA 7, HBD 6, PSA 201.13, QED 0.13
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIKey: VBSKWWLMUCPUAW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 475.57, ALogP 4.17, HBA 6, HBD 2, PSA 118.28, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1-n1nc(C)nc1[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CDOMLWKPZCQCPS-YDXQKAQTSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 566.92, ALogP 2.31, HBA 11, HBD 3, PSA 140.57, QED 0.3
Compound (SMILES): CCc1cccc(C)c1Oc1ccc(NS(=O)(=O)CC)cc1-c1cn(C)c(=O)c2cc(-c3cc(C)c(OCCO)c(C)c3)oc12
InChIKey: HGYVLHLSZZSESF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 630.76, ALogP 6.88, HBA 8, HBD 2, PSA 120, QED 0.16
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccccc3F)c2=O)CC1
InChIKey: NWKNNVSPNNEUQY-UEDWGHLCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NVVAHCDYBZXBLB-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 961.26, ALogP 8.12, HBA 6, HBD 4, PSA 157.02, QED 0.06
Compound (SMILES): O=C(O)Cc1ccc(CNc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1
InChIKey: RXQXULCJAATEQI-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 403.39, ALogP 3.11, HBA 6, HBD 4, PSA 123.93, QED 0.38
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: XEBLYMQXQWZRAQ-IBGZPJMESA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.44, ALogP 3.46, HBA 6, HBD 2, PSA 99.36, QED 0.79
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=S)SCCN2CCCC2)CC1
InChIKey: DGTMBNUGLPSXIQ-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 731.45, ALogP 8.19, HBA 10, HBD 2, PSA 99.69, QED 0.18
Compound (SMILES): O=C(NCCCn1ccnc1)NCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: XVLSCFBDLYHAFL-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 451.55, ALogP 3.01, HBA 6, HBD 2, PSA 98.02, QED 0.38
Compound (SMILES): c1ccc(Cn2c(NCc3ccco3)nc3cc(C4CC4)ccc32)cc1
InChIKey: CKSITSBWGQUFKC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.43, ALogP 5.17, HBA 4, HBD 1, PSA 42.99, QED 0.53
Compound (SMILES): C[C@H]1CCC[C@@H]1N1C(=O)C2(CC2)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: WXLXGDZRMHJQNI-BBRMVZONSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.55, ALogP 1.88, HBA 6, HBD 1, PSA 95.5, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCN3CCOCC3)c3cc(Cl)ccc32)c(C)c1
InChIKey: UTQJPPAFCJPVEM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 561.13, ALogP 5.61, HBA 5, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC2)C(F)(F)C1.Cl
InChIKey: ATERTBWAPNVZNL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 362.42, ALogP 2.86, HBA 4, HBD 2, PSA 71.92, QED 0.87
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(/C=C/c3ccc(OCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCN4CCC(Oc5ccccc5Cc5ccccc5)CC4)C(N)=O)cc3)=[N+]1[B-]2(F)F
InChIKey: JKMVAXNZPXEDRN-ZMRYOQFXSA-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 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1205.23