lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2oc(=O)ccc2cc1CC(=O)C(C)C
InChIKey: SNMUKKBIVJARHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 260.29, ALogP 2.57, HBA 4, HBD 0, PSA 56.51, QED 0.79
Compound (SMILES): COc1cc(/C=C/C(=O)/C(Cc2cn(CCCCCCNC(=O)CCNC(=O)CCNC(=O)CO[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)nn2)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: VUPKAWACIDJFJR-HNMVIIMASA-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 polarization assay
Measurement: Kd = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1117.48
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(CN3CCCC(CN4CCOCC4)C3)n2)cc1
InChIKey: VFQGZIAZHIRPPQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Positive allosteric modulator activity at GLP-1R in rat INS1 beta-cells assessed potentiation of GLP-1(7-36)NH2 induced insulin secretion incubated for 30 mins in presence of high glucose condition by ELISA
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 410.44, ALogP 3.3, HBA 6, HBD 0, PSA 54.63, QED 0.75
Compound (SMILES): CC(C)n1nc(N)nc1-c1cn2c(n1)-c1ccc(N3CCC[C@H]3C(N)=O)cc1OCC2
InChIKey: BIAWLRACCPXWPK-INIZCTEOSA-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 PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 422.49, ALogP 1.82, HBA 9, HBD 2, PSA 130.11, QED 0.66
Compound (SMILES): CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LFHIIRYLQNMSCR-KCWPFWIISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 542.68, ALogP 3.67, HBA 9, HBD 2, PSA 111.55, QED 0.46
Compound (SMILES): O=C(Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)nc2s1)C1CC1
InChIKey: WXLDRYNTEQUKFN-UGSOOPFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 189.79 nM (pChEMBL 6.71999979019165)
Descriptors: MW 543.44, ALogP 4.15, HBA 9, HBD 3, PSA 126.72, QED 0.33
Compound (SMILES): CC1(CNC2CC2c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CCNCC1
InChIKey: OZGYPGKEBOFBFZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 425.6, ALogP 3.27, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): CN(Cc1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1)C1=C(Br)C(=O)c2ccccc2C1=O
InChIKey: UJHGPNJALICILL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using ATLQAIAS as substrate preincubated for 15 mins by enzymatic assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 573.4, ALogP 3.92, HBA 9, HBD 0, PSA 111.46, QED 0.43
Compound (SMILES): O=C1CC(c2ccc(OC(=O)N3CCOCC3)cc2)Oc2cc(OC(=O)N3CCOCC3)cc(O)c21
InChIKey: OFNAXFXDUDLZDQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 498.49, ALogP 2.76, HBA 9, HBD 1, PSA 124.07, QED 0.68
Compound (SMILES): C[C@H](C(=O)NCc1ccccc1)N1C(=O)CCC1=O
InChIKey: XVSYJYYNUSOPAQ-SNVBAGLBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 transfected in Glial cells assessed as glutamate uptake
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 260.29, ALogP 0.84, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: RYGJIKURQDMMQZ-YUDQIZAISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 PLpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 501.59, ALogP 6.61, HBA 4, HBD 1, PSA 75.44, QED 0.26
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cn1
InChIKey: DBWUUVVUXKTOAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 422.83, ALogP 5.27, HBA 6, HBD 1, PSA 111.16, QED 0.35
Compound (SMILES): Clc1cccc(Cn2ccc3c(NC4CCOCC4)nc4ccccc4c32)c1
InChIKey: JCYHPJZGXNZECI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 391.9, ALogP 5.48, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): COCCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: CWCFOUNNQGPDKI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.4, ALogP 2.57, HBA 7, HBD 3, PSA 127.21, QED 0.46
Compound (SMILES): Cc1cc(CNCCO)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIKey: ICHVWRKGAOXQDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Kinase Binding Assay: A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of the compound in DMSO was transferred from the compound plate to the white 384 well polystyrene plates. The assay buffer contained 50 mM HEPES, pH 7.5, 0.01% Tween-20, 5 mM MgCl2, 0.01% BSA, and 5 mM DTT. 5 μl of 4 nM active HPK1 (SignalChem M23-11G) prepared in the buffer was added to the plate. The enzyme concentration given was based on the given stock concentration reported by the vender. 5 μl of 18 nM tracer 222 (ThermoFisher PV6121) and 4 nM LanthaScreen Eu-Anti GST antibody (ThermoFisher PV5595) were added. After one hour incubation at 25° C., the plates were read on a PHERAstar FS plate reader (BMG Labtech).
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 380.43, ALogP 2.55, HBA 6, HBD 3, PSA 91.65, QED 0.45
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: DBKURSLDNAKNLU-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Leu-Arg-AMC as substrate by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.79, ALogP 3.63, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ccncc4)CC3)nc12
InChIKey: SPXJUIUQOLDKNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.51, ALogP 3.15, HBA 6, HBD 1, PSA 61.36, QED 0.74
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(N4CCCC4)nc3)C[C@H]2C)n1
InChIKey: DOGPUYUYHRIAAX-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 535.6, ALogP 3.16, HBA 10, HBD 0, PSA 96.17, QED 0.49
Compound (SMILES): c1cncc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1
InChIKey: FPGAMDGKDCQFNH-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 303.32, ALogP 3.89, HBA 5, HBD 2, PSA 75.72, QED 0.6
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@](C)(O)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: VRGFZOXHCPIFTF-WLNXWIOISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 581.7, ALogP 2.53, HBA 9, HBD 4, PSA 172.02, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccccc23)c([N+](=O)[O-])c1
InChIKey: UZDCSGURJIPTEA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to DENV2 NS2B/NS3 protease assessed as inhibition constant
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.28, ALogP 4.78, HBA 7, HBD 1, PSA 131.23, QED 0.42
Compound (SMILES): N[C@@H]1C[C@@H]1c1cc(F)c(Br)cc1F
InChIKey: SGUWSJVKVPNXAI-MLUIRONXSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C)(C(=O)NCC(F)(F)F)C1
InChIKey: LUYJDCJUSBGCTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.35, ALogP 1.7, HBA 5, HBD 2, PSA 77.15, QED 0.87
Compound (SMILES): COc1ccc(CN2CC[C@]34OC[C@H](C(C)C)N3C(=O)CC[C@@H]4C2)cc1
InChIKey: YLBHJBBTUJVMCK-YFVAEKQCSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium smegmatis MC2 155 recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.48, ALogP 2.89, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQNCPAZRLLSTTQ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5 receptor stably expressed in HEK293T cells co-expressing luciferase and CEK incubated for 60 mins by scintillation counting analysis
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.42, ALogP 0.87, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: HHHPAIPLLVZZFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14986
Assay: Inhibition of PIP5Kbeta (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 472.55, ALogP 4.29, HBA 6, HBD 2, PSA 92.79, QED 0.51
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(C#CCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: KZMUVACFBUHHDG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.63, ALogP 5.42, HBA 8, HBD 2, PSA 112.77, QED 0.17
Compound (SMILES): CNCc1nc(C2(C)CC2)cc2c1CN(c1cccc(N3C(=O)OC[C@@H]3C)n1)C2=O
InChIKey: ZOYAGYCUGBXRJM-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: HPK1 Biochemical Enzyme Assay: HPK1 enzyme inhibition was measured using a microfluidic mobility shift assay (MSA). The reactions were conducted in 50 μL volumes in 96-well plates, and contained 0.5 nM human full-length recombinant HPK1, 3 μM phosphoacceptor peptide, 5FAM-AKRRRLSSLRA-COOH (CPC Scientific, Sunnyvale, Calif.), test compound (11-dose 3-fold serial dilutions, 2% DMSO final) or DMSO only, 0.002% Tween-20, 1 mM DTT and 2.5 mM MgCl2 in 50 mM MOPS (3-(N-morpholino)propanesulfonic acid), pH 7.8, buffer and were initiated by addition of 75 μM ATP, following a 20-min preincubation. The reactions were conducted for 60 min at 37° C., stopped by the addition of 50 μL of 0.015 M EDTA, pH 8, and the extent of reactions (15-20% conversion with no inhibitor) was determined after electrophoretic separation of the fluorescently labeled peptide substrate and phosphorylated product on an LabChip EZ Reader II (PerkinElmer, Inc., Waltham, Mass.).Inhibition of HPK1 was also measured using the fluorescence based chelation-enhanced fluorescence (CHEF) method (1), using a proprietary fluorescent peptide substrate, in which a cysteine residue is alkylated with a sulfonamido-oxine based derivative to afford an amino acid termed C-Sox (CSx). The assay was conducted similarly as described for the MSA method above, but using 3 μM Ac-[CSx]HSLPRFNR-amide peptide substrate (also known as AQT0178 when purchased from AssayQuant Technologies Inc., Hopkinton, Mass.) and 45 μM ATP. Initial reaction velocities were determined by following the peptide fluorescence (λex=360 nm, λem=500 nm) at 30° C. for 15 min in a Tecan M1000 plate reader (Tecan Group Ltd., Männedorf, Zürich, Switzerland). The inhibition constant (Ki) values were calculated by fitting the % conversion based (MSA method) or fluorescence based initial velocities (CHEF method) to the Morrison equation (2) for tight-binding competitive inhibition using non-linear regression method and an experimentally measured ATP Km (29 μM by MSA and 19 μM by CHEF, respectively). The inhibitors were shown to be ATP-competitive from kinetic and crystallographic studies. HPK1 protein was produced in-house and preactivated by autophosphorylation of enzyme with MgATP as described in the section Production of recombinant autophosphorylated full-length HPK1.
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 407.47, ALogP 2.75, HBA 6, HBD 1, PSA 87.66, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: WBLGSVGWIQDDHC-ZERKYRJWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 758.92, ALogP 0.82, HBA 9, HBD 7, PSA 212.42, QED 0.09
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: GHVMTHKJUAOZJP-DKKDMOBXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human ADAM17
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 391.51, ALogP 2.14, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): O=C(CCCCCNC(=O)c1cccc2cc3ccccc3nc12)NO
InChIKey: IQSOIKNMFKWXSR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) in HeLa nuclear extract using KI177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by Bradford reagent method
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 351.41, ALogP 3.18, HBA 4, HBD 3, PSA 91.32, QED 0.26
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccn[nH]3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIKey: JLFCUKAPURTRAC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 585.63, ALogP 3.81, HBA 7, HBD 3, PSA 110.76, QED 0.29
Compound (SMILES): CCC(=O)N1CCC[C@@H](N2CC(c3cccc(F)c3Cl)=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: RBZJHBAPOKJZFW-RUZDIDTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 618.2, ALogP 6.22, HBA 7, HBD 1, PSA 67.84, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc[n+](Cc3ccc(F)cc3)cc2)cc1OC.[Br-]
InChIKey: GTNZQLOSWVNPEP-AAGWESIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE preincubated for 6 mins followed by substrate addition using acetylthiocholine iodide as substrate by DTNB reagent based Ellman method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.44, ALogP 3.83, HBA 3, HBD 1, PSA 51.44, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCC(N3C(=O)CC3c3cccc(Cl)c3)CC2)cc1
InChIKey: QUZUWQSKIBQGSL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.93, ALogP 3.11, HBA 4, HBD 3, PSA 101.98, QED 0.37
Compound (SMILES): Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1
InChIKey: CYMJCVZONIXLKV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 406.44, ALogP 5.17, HBA 5, HBD 3, PSA 78.52, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Br)c1
InChIKey: QEZWCFLEOPIAKW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 202.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 492.32, ALogP 6.87, HBA 6, HBD 2, PSA 62.73, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Br)cc32)cc1N1CCNCC1
InChIKey: WTBXXYAFTDZJBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5HT6R expressed in CHO cells assessed as inhibition of 5HT-stimulated cAMP accumulation incubated for 4 hrs by luminescence counter analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.39, ALogP 3.37, HBA 6, HBD 1, PSA 63.57, QED 0.64
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCCC#N)C1
InChIKey: OSYOIRNMSTXJRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 513.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 327.39, ALogP 1.05, HBA 6, HBD 2, PSA 100.94, QED 0.8
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCOCC4)nc3)n2)c1Cl
InChIKey: LFFMUTDOMVUDHX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 4062 nM (pChEMBL 5.389999866485596)
Descriptors: MW 555.43, ALogP 4.98, HBA 11, HBD 2, PSA 119.44, QED 0.31
Compound (SMILES): COc1ccc(CCNC(=O)c2cn3c(nc4ccccc43)c(N)n2)cc1
InChIKey: RWXNXIWADJCZKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 275.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.41, ALogP 2.45, HBA 6, HBD 2, PSA 94.54, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AYVXZJJETFDCMM-YOHOSCLUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 4416 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1024.12
Compound (SMILES): Cc1ccc(CN2CCC(CCNC(=O)c3ccc4c(c3)[nH]c3c(NC(=O)C5CC5)nccc34)CC2)cc1
InChIKey: YIXAPQSGHLMLCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.65, ALogP 5.41, HBA 4, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): CCN(CC)C1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@H]4CC[C@H](O)CC4)n3)cc2)CC1
InChIKey: OAKNPZKWHXRAQQ-AFARHQOCSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 480.66, ALogP 3.07, HBA 7, HBD 3, PSA 107.61, QED 0.53
Compound (SMILES): Cn1cnc2cc(CN3CCC(OCc4ccc(Cl)c(F)c4)CC3)ccc21
InChIKey: IWYXYTMAVRWJEU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 387.89, ALogP 4.55, HBA 4, HBD 0, PSA 30.29, QED 0.64
Compound (SMILES): CN(C)CCCNC(=O)c1nc2c(N3CC(C)(C)c4ccccc43)ncnc2s1
InChIKey: LVSWSCZOVNFBCZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 410.55, ALogP 3.2, HBA 7, HBD 1, PSA 74.25, QED 0.63
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCCC(=O)NO)c(F)c2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: WJUCMWBVKVBFBU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 522.62, ALogP 5.7, HBA 6, HBD 3, PSA 89.05, QED 0.15
Compound (SMILES): CNC(=O)CCCCCCCCCCCNC(=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: DZYVUIHJCIKWEG-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1004.29
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(c4ncccn4)CC3)nc12
InChIKey: JAIDCXAXNMMWJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.49, ALogP 2.55, HBA 7, HBD 1, PSA 74.25, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)NCCOCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: LHIDSOATPXDEQK-WTVRQNNWSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1224.55
Compound (SMILES): CCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(-c2cn(S(=O)(=O)CC)c3ccccc23)n1
InChIKey: FLGREYLWZUTSOT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 672.68, ALogP 5.96, HBA 10, HBD 1, PSA 95.83, QED 0.23
Compound (SMILES): Cl.O=C1C=C(Nc2ccccc2N2CCNCC2)C2=NS(=O)(=O)c3cccc1c32
InChIKey: RVXKOLGQSWIVHC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro expressed in Escherichia coli BL21(DE3) using CBZ-RLRGG-AMC as substrate assessed as inhibition constant measured for 30 mins by fluorimetry based microplate reader analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.46, ALogP 1.78, HBA 6, HBD 2, PSA 90.87, QED 0.82
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IPCOKIQQQVGBQN-FUWISXPPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 561.44, ALogP 1.89, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): COc1cc(S(N)(=O)=O)ccc1OCCC(N=[N+]=[N-])C1COc2ccccc2O1
InChIKey: ICGMHRGRBDFTOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 349.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.45, ALogP 2.63, HBA 7, HBD 1, PSA 145.84, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
InChIKey: FFOVHTBAXFHJMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 335.72, ALogP 3.59, HBA 6, HBD 3, PSA 87.5, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIKey: DQLDULIEUKHCJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Biochemical Assay: The biochemical assays were carried out using the non-phosphorylated kinase domain of c-Abl, Bcr-Abl in Ba/F3 cells is in the phosphorylated state.
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 528.62, ALogP 7.7, HBA 6, HBD 2, PSA 93.96, QED 0.24
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: GIBYRJLRSLPQGP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.55, ALogP 3.21, HBA 8, HBD 4, PSA 120.09, QED 0.31
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ncc2ncn(-c3ccc(C#N)cc3)c2n1
InChIKey: SSZIHPTWVQZXAO-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase K103N mutant assessed as reduction in luciferase reporter activity by single-round assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 391.44, ALogP 4.58, HBA 7, HBD 1, PSA 103.21, QED 0.51
Compound (SMILES): CC(C)(C)c1cccc(C#N)c1OCC(=O)Nc1ccc(O)cc1
InChIKey: VKGWHNRIOPYZTC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Binding affinity to recombinant NAMPT (unknown origin) by isothermal titration calorimetry
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.38, ALogP 3.58, HBA 4, HBD 2, PSA 82.35, QED 0.84
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCS(C)(=O)=O)CC2)CC1
InChIKey: VFCRMLIPZXPGDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 800.76, ALogP 5.12, HBA 13, HBD 2, PSA 145.78, QED 0.18
Compound (SMILES): CCc1cc2ncc(CN3CCc4cc(/C=C/C(=O)NC)ccc4C3)cc2[nH]c1=O
InChIKey: YYUSEXNQXFAVSQ-FNORWQNLSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 41.53 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.5, ALogP 2.8, HBA 4, HBD 2, PSA 78.09, QED 0.64
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(Oc3cnoc3-c3ccc(Cl)c(Cl)c3)cc2)c1
InChIKey: VQLNZLORMRCVCA-SNAWJCMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) by SpectraMax 340 microplate reader Analysis
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 452.29, ALogP 7.31, HBA 4, HBD 1, PSA 72.56, QED 0.31
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cc(OC)c(C)cn1
InChIKey: SSHUXJONDGHEDC-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Determination of the IC50 for KLK1: KLK1 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; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 487.56, ALogP 2.93, HBA 8, HBD 1, PSA 100.27, QED 0.37
Compound (SMILES): COC1=CC(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)=CC(OC)C1CNCCCCCCC(=O)NO
InChIKey: NIJORMUROXRUCH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 566.7, ALogP 5.05, HBA 8, HBD 3, PSA 107.51, QED 0.16
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3cccnc32)cc1
InChIKey: APBRAGFELHFECV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: FXDKQASVFHPYLG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 625.73, ALogP 5.23, HBA 11, HBD 3, PSA 135.89, QED 0.08
Compound (SMILES): CCN(c1cc(-c2ccc(OCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: OFLADKRRSZHEFK-SJARJILFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled JQ1 from His6/TEV cleavage site fused human BRD4 (residues N44 to E168) expressed in Escherichia coli BL21 (DE3) incubated for 60 min by Fluorescence polarization assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 943.61, ALogP 9.38, HBA 11, HBD 3, PSA 155.83, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)NCC(=O)OCCCCCCCCCCCCNC(=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: GLUMMCOCXKEXSG-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1191.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: BIJSDGADEZEMHH-DLXWRWKMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1066.18
Compound (SMILES): O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QCTMVDQWYGRUJK-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 308.3, ALogP 1.75, HBA 6, HBD 2, PSA 84.84, QED 0.83
Compound (SMILES): COc1ccccc1C1NCCc2c1[nH]c1ccc(O)cc21.Cl
InChIKey: DASNTQFTSUTRBD-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 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 294.35, ALogP 3.12, HBA 3, HBD 3, PSA 57.28, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(/C=C3/Cc4ccccc4C3=O)ccc2O)CC1
InChIKey: SZYMBAJALOOUCM-JWGURIENSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.54, ALogP 4.55, HBA 5, HBD 1, PSA 53.01, QED 0.59
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
InChIKey: YFBGUHBSUBUYSQ-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.47, ALogP 4.99, HBA 5, HBD 2, PSA 86.62, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: IRLRGBUCUIJYPP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) incubated for 35 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 24.12 nM (pChEMBL 7.619999885559082)
Descriptors: MW 856.86, ALogP 4.77, HBA 14, HBD 5, PSA 199.46, QED 0.06
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccc(Cl)cc2)c1
InChIKey: VLLIRJGICJWIFU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 288.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 523.97, ALogP 8.43, HBA 6, HBD 2, PSA 62.73, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC2=O
InChIKey: RTUYPTJYSVBXGS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.49, ALogP 5.84, HBA 5, HBD 1, PSA 77.52, QED 0.49
Compound (SMILES): Cn1cc(Nc2ncc(C3=CCC[C@@H](NC(=O)c4ccccc4)C3)nc2C(N)=O)cn1
InChIKey: HGABYPLXBWLABT-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1(unknown origin) assessed as inhibition of SLP76 phosphorylation by cell based assay
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 417.47, ALogP 2.42, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): Cn1c(CN2CCC(c3nc(OCc4ccc(Cl)cc4F)ncc3F)CC2)nc2ccccc21
InChIKey: FCFRZXHZSYIILV-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in absence of BETP by plate reader method
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.95, ALogP 5.25, HBA 6, HBD 0, PSA 56.07, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(Oc2ccc(/C=N/NC(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)cc2)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IVDHJXYKPYVJIX-WJTALUEHSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Inhibition of Pseudomonas aeruginosa LecA incubated for 4 to 6 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 818.79, ALogP -0.64, HBA 17, HBD 10, PSA 290.91, QED 0.06
Compound (SMILES): CCCCc1sc(C2CCN(CCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PUFYXWIGWUMVJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 609.24, ALogP 9.76, HBA 5, HBD 1, PSA 64.94, QED 0.16
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(F)(F)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: GZYVOINWLCLXNA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.48, ALogP 5.38, HBA 6, HBD 3, PSA 81.76, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccccc1CNc1cc(Br)cc2[nH]ncc12
InChIKey: NMEMXQPAMKMVJY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 347.17, ALogP 3.85, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): CC(C)c1csc2nc(Cl)nc(NCc3ccc(O)cc3)c12
InChIKey: SBAPXTZIUQEPCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at RST7-ERalpha (unknown origin) co-expressed with (ERE)TK-luciferase reporter plasmid transfected in human HepG2 cells incubated for 24 hrs by Renilla luciferase based reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.84, ALogP 4.79, HBA 5, HBD 2, PSA 58.04, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: WRAUNQDBTKBZLT-HOTGVXAUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 417.14
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCNC43)CC2)nc1
InChIKey: JMPOHTPVCKISQL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.5, ALogP 2.27, HBA 6, HBD 2, PSA 84.29, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)N[C@@H](Cn1cncn1)c1ccccc1
InChIKey: NCYYUPQAOFTNFI-FPOVZHCZSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of CYP51 in Candida albicans ATCC SC5314 incubated for 30 mins using eburicol as substrate in presence of NADPH by HPLC analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 449.51, ALogP 2.36, HBA 7, HBD 2, PSA 107.37, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=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: DHFYYEXCPZRBPY-HAYJATOASA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1224.55
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-YJBOKZPZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): Cc1nnn(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC(=O)N(C)C1)C2
InChIKey: CEPWICKCWXPROW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 464.5, ALogP 2.05, HBA 7, HBD 0, PSA 93.45, QED 0.57
Compound (SMILES): O=C(CNCc1cccc(Cl)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: LYNRYBQTVXOPCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.98, ALogP 6.82, HBA 8, HBD 3, PSA 114.2, QED 0.16
Compound (SMILES): CNC(=O)c1cc(C)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: GUXJNJORIXUBRE-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.47, ALogP 2.77, HBA 8, HBD 1, PSA 95.57, QED 0.5
Compound (SMILES): COC1CN([C@H]2CC[C@H]([C@@H](C)c3sc4c(c3C)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CCC4)CC2)C1
InChIKey: AGTKUHSJKOLBGH-CEMLEFRQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) assessed as reduction in H3K27me3 level
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 511.73, ALogP 4.94, HBA 5, HBD 1, PSA 65.64, QED 0.6
Compound (SMILES): NC(=O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BTMLCSYAKDMZTR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 3.571 nM (pChEMBL 8.449999809265137)
Descriptors: MW 362.41, ALogP 1.35, HBA 4, HBD 3, PSA 126.56, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(CO)c(F)c3)c2)CC1
InChIKey: FQLCVDCDDCIBQS-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 652.79, ALogP 3.25, HBA 6, HBD 6, PSA 177.71, QED 0.14