lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIKey: TUHXTSZPVFFXOL-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.48, ALogP 3.52, HBA 7, HBD 2, PSA 114.85, QED 0.54
Compound (SMILES): O=c1[nH]cc(C2COc3cc(C(F)(F)F)ccc3S2)[nH]c1=O
InChIKey: IYPSHXAEEWBZGE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 330.29, ALogP 2.31, HBA 4, HBD 2, PSA 74.95, QED 0.79
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIKey: CPQVAKZHOMXNHY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.5, ALogP 3.13, HBA 5, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): COC(=O)c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)cc1
InChIKey: SCBNOILCEWFLFJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 420.47, ALogP 5.06, HBA 5, HBD 1, PSA 80.76, QED 0.4
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccccc1OC(F)(F)F
InChIKey: VXCDOVJCDZMFTR-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 441.81, ALogP 5.92, HBA 4, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): COCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](C)c4ccccc34)ccc21.[I-]
InChIKey: MTXINOKZMVQXGS-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 437.56, ALogP 5.61, HBA 3, HBD 0, PSA 27.27, QED 0.23
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)cc1
InChIKey: TVFMIWUEXKUQEY-DEOSSOPVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.49, ALogP 4.02, HBA 3, HBD 2, PSA 85.23, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CC[S+]([O-])CC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: IGRAWJGOJTZXAM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 559.52, ALogP 5.66, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(N)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: WUKPDRMBOVCZCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGE2alpha production using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.49, ALogP 2.11, HBA 7, HBD 2, PSA 146.56, QED 0.27
Compound (SMILES): O=P([O-])(OC1=Cc2ccc(Cl)cc2Sc2ccccc21)OC1=Cc2ccc(Cl)cc2Sc2ccccc21.[Na+]
InChIKey: ZRLLUNPQUKMBEP-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 583.45, ALogP 9.75, HBA 5, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): [2H]C1([2H])CC(c2c[nH]c3cccc(OCc4ccccc4)c23)C([2H])([2H])N1
InChIKey: MSTHTTCLMDWCHR-MKQHWYKPSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor assessed as activation of calcium mobilization incubated for 2 mins by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 3.82, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: CYKMLEAXZTXYLL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 39490 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.57, ALogP 3.9, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): Clc1ccc(-[n+]2cc3c4c(ccn3c2)c2ccccc2n4CCCc2ccccc2)c(Cl)c1.[Cl-]
InChIKey: ITIPCTOLDIFSPS-UHFFFAOYSA-M
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 471.41, ALogP 7.26, HBA 2, HBD 0, PSA 13.22, QED 0.23
Compound (SMILES): CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccccc1
InChIKey: AQKIDJVVDJFWLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated measured after 25 mins by spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.51, ALogP 5.23, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Fc1ccc2nc(-c3ccc(Br)cc3)nn2c1
InChIKey: KBXVEWXFYBAEAO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 292.11, ALogP 3.3, HBA 3, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2cccc(O)c2)cc1
InChIKey: OCSCODYKSYWGTQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 176.8 nM (pChEMBL 6.75)
Descriptors: MW 269.34, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)c1nc(Cc2ccc(F)c(F)c2)[nH]c(=O)c1O
InChIKey: HPKJCVGGSZSFHE-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 282.2, ALogP 1.04, HBA 4, HBD 3, PSA 103.28, QED 0.78
Compound (SMILES): O=C(O)/C=C1\CCCc2c(-c3ccccc3)cccc2C1O
InChIKey: IIIHWKYBVQTEDC-WYMLVPIESA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 294.35, ALogP 3.73, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): Cc1cncc(-n2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)c1
InChIKey: PDQAUBWJYWYCIF-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 usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.89, ALogP 3.85, HBA 9, HBD 1, PSA 99.63, QED 0.35
Compound (SMILES): Nc1nc(C(=O)NCc2cccc(Cl)c2)cn2c1nc1ccccc12
InChIKey: XDZDPMVJQKADFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 28.29 nM (pChEMBL 7.550000190734863)
Descriptors: MW 351.8, ALogP 3.05, HBA 5, HBD 2, PSA 85.31, QED 0.59
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnn(C)c4)cc3c2n1-c1ccc(F)cc1
InChIKey: AJUBCORVUHEBMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.39, ALogP 4.42, HBA 5, HBD 0, PSA 48.53, QED 0.47
Compound (SMILES): O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc([Se]c3ccccc3)cc1)=C2c1ccc(O)cc1
InChIKey: OAMLLIDSYCUHMQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in human HEK293T cells measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 625.6
Compound (SMILES): Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3cc21
InChIKey: QMFMOAKXYXMROJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 332.36, ALogP 2.87, HBA 5, HBD 3, PSA 107.16, QED 0.52
Compound (SMILES): Cc1nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c(C)c1Cc1ccc(F)cc1
InChIKey: IVEONOSOWRZCTJ-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 511.52, ALogP 5.06, HBA 5, HBD 0, PSA 53.74, QED 0.36
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(Cl)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: BVNGZKQLPTVURN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.85, ALogP 6.34, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): O=C(Cc1cccc2[nH]ccc12)Nc1cccc(O)c1
InChIKey: NPXHHLXJIXKDQC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.05, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccn3)C2)cc1
InChIKey: LIFKHVYNXCOOCC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 521.42, ALogP 6.18, HBA 5, HBD 1, PSA 83.89, QED 0.44
Compound (SMILES): CC(C)COc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N
InChIKey: WCGNBOGQZBWIQF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.33, ALogP 2.22, HBA 5, HBD 2, PSA 107.45, QED 0.77
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3nccc(-c4ccc(F)cc4OC)n3)cc21
InChIKey: DWJMXSDTTGHUTQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 493.54, ALogP 3.61, HBA 8, HBD 1, PSA 89.05, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccccc4OC)nc32)c1
InChIKey: RJIFVBRFONSARI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.46, ALogP 3.72, HBA 7, HBD 2, PSA 98.14, QED 0.44
Compound (SMILES): CN1C(=O)C(CCO[Si](C)(C)C(C)(C)C)COC12C=CC(=O)C=C2
InChIKey: ZYHHMYPIFMIJAT-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.52
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1
InChIKey: XGSOXEICFNSPLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.54, ALogP 4.7, HBA 5, HBD 1, PSA 58.36, QED 0.47
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1O
InChIKey: XXYZNYWBHWOAET-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 29.69 nM (pChEMBL 7.53000020980835)
Descriptors: MW 496.34, ALogP 1.84, HBA 6, HBD 3, PSA 136.9, QED 0.56
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN[C@@H](CS)C(=O)O
InChIKey: RIRVLZMBCYJZSY-AWEZNQCLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 490.56, ALogP 1.47, HBA 9, HBD 5, PSA 138.88, QED 0.21
Compound (SMILES): FCCOc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(-c3cn[nH]c3)c2n1
InChIKey: FXVCLKXUKQGHEV-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 residues) expressed in insect cells using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.43, ALogP 3.95, HBA 6, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): Cc1c[nH]c(=O)c2c1[nH]c1ccc3cc(OCCN4CCCCC4)ccc3c12
InChIKey: ONJMNOASLKCPIX-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 375.47, ALogP 4.34, HBA 3, HBD 2, PSA 61.12, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2NC(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: UFZVQNQUAVBRPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 395.4, ALogP 1.43, HBA 5, HBD 2, PSA 126.64, QED 0.63
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(F)c(F)c4)c3c2)cc1O
InChIKey: SZRVXIVKDKMTQJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of 6xHis-tagged rat DYRK1A (1 to 502 residues) expressed in Escherichia coli BL21(DE3) using FKHR as substrate incubated for 30 mins in presence of ATP by UFLC based analysis
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 338.31, ALogP 4.59, HBA 3, HBD 3, PSA 69.14, QED 0.47
Compound (SMILES): O=C(N1CCCC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: BXSFGZLHJMXZTG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 249.74, ALogP 2.99, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cc(C)c(Oc2cc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: YXHYGTQIQMGZGS-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 using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.5, ALogP 6.06, HBA 6, HBD 2, PSA 96.85, QED 0.41
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: WMTNSLNLSJAZQW-UPDUFCCMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 592.46, ALogP -0.93, HBA 7, HBD 8, PSA 193.97, QED 0.12
Compound (SMILES): COc1cccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC(C(=O)O)CC3)n2)c1
InChIKey: MUJSRJRCZOMQBH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.48, ALogP 2.68, HBA 8, HBD 3, PSA 143.56, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN2CC[C@@H](N3CCCC3)C1C2
InChIKey: FUZIOWPRBHSDET-QNSVNVJESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 382.34, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(OC)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIKey: TXGFQBKOECKEBC-LFIBNONCSA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 515.69, ALogP 7.09, HBA 4, HBD 0, PSA 55.84, QED 0.28
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccccc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SAZVPALXYUWTKB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.91, ALogP 6.09, HBA 4, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CCC[C@H](c1ccc(-c3cc(F)ccc3OC(F)F)c[n+]1[O-])c1nc-2c(C(=O)O)[nH]1.N
InChIKey: SSGYBAAOVIWEQW-VEIFNGETSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor XIa using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 653.61, ALogP 6.27, HBA 7, HBD 4, PSA 169.58, QED 0.14
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)c6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: LOAZVEFXFKOCEE-IIWHFUOISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 637.88, ALogP 8.29, HBA 4, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): CCN(CC)CC.[N-]=[N+]=NCc1ccc2c3c(ccc2c1)N(c1cccc(-c2noc(=S)[nH]2)c1)C(=O)CC(=O)N3
InChIKey: QYSWUMFHCNRCJQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 457.48, ALogP 5.37, HBA 6, HBD 2, PSA 139.99, QED 0.14
Compound (SMILES): O=C(Nc1cccc2cnccc12)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)cs1
InChIKey: ZYAXGEGPABHQEK-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 24.28 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.5, ALogP 5.87, HBA 4, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): C[C@@H]1C[C@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: GSGDUDAFETZSPM-DHZVRSILSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 547.01, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(S(C)(=O)=O)c3)c2n1)c1cc(F)ccc1F
InChIKey: CPXVWAAVVWLAPA-LLVKDONJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.43, ALogP 2.85, HBA 8, HBD 1, PSA 94.18, QED 0.54
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C43CC3)CC2)cn1
InChIKey: JXQUZSZJFDGPFC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 471.59, ALogP 1.8, HBA 8, HBD 1, PSA 113.32, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5cccc(Br)c5)ccc43)co2)cc1
InChIKey: PQZPBNCXXDWVJL-IZZDOVSWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 523.35, ALogP 8.3, HBA 3, HBD 0, PSA 30.96, QED 0.23
Compound (SMILES): O=C(/C=C/CCc1ccc2c(c1)OCO2)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GPGARZVRARJGGJ-AWNIVKPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by substrate addition using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.57, ALogP 4.95, HBA 5, HBD 2, PSA 72.48, QED 0.35
Compound (SMILES): Cc1ccc(F)cc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
InChIKey: SWDIUHBIIMOIGU-VTBWFHPJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2OC)[C@H]1NC(C)=O
InChIKey: GIKVGXQUXGICDM-ICDZXHCJSA-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 486.63, ALogP 4.38, HBA 6, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): COc1ccc(N2Cc3cnc(NCC4CC4)nc3C3(CCN(Cc4ccccc4F)C3)C2=O)cc1
InChIKey: PSYXVUGESXGAMG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 487.58, ALogP 4.14, HBA 6, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Oc1c(Cl)cccc1Cl
InChIKey: MVLANBGUENPEMS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 313.14, ALogP 4.12, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(C)c4)c23)CC1
InChIKey: AQEBIGKQTDKAHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 533.68, ALogP 5.96, HBA 4, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): NC1CCCCC1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP-1 using peptide substrate by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): COC1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: JTWHJULZPHHSLX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of [125I]KX1 from PARP1 in human OVCAR-8 cells incubated for 1 hr by wizard gamma counter analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 409.46, ALogP 3.29, HBA 4, HBD 1, PSA 75.29, QED 0.72
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2cc(F)c(Cl)cc2Cl)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: QVMKPYVRZHLNNN-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.4, ALogP 6.05, HBA 4, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): Cc1cc(CN2CCC(N(C)C)C2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: UWSWIHRGLUZKGK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.63, ALogP 5.53, HBA 5, HBD 0, PSA 48.09, QED 0.39
Compound (SMILES): CN(C)/C=C/CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cc5ccccc5[nH]4)n3)c2)cc1
InChIKey: QPXVSBSNCYBNFT-OMCISZLKSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) incubated for 180 mins by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 566.07, ALogP 6.68, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): CN1CC[C@@H](Oc2ccc(Cl)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2)C1
InChIKey: CBCIEAZGJGQSMW-CYBMUJFWSA-N
Target: Ubiquitin thioesterase OTUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FW1
Assay: Inhibition of N-terminal His-6 tagged OTUB1 (40 to 271 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Ub-Rho measured after 0.5 to 3 hrs by fluorescence based Plate reader method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 408.84, ALogP 3.85, HBA 6, HBD 0, PSA 72.64, QED 0.51
Compound (SMILES): C=CCOC(=O)C1=C(C)N(CC(C)O)C(=S)NC1c1ccc(N(C)C)cc1
InChIKey: YWLHWCZCFZRJED-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 spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 389.52, ALogP 2.37, HBA 5, HBD 2, PSA 65.04, QED 0.42
Compound (SMILES): CC1(N)CCN(c2nc3[nH]nc(-c4cccc(Cl)c4)c3c(=O)[nH]2)CC1
InChIKey: HUNGUHBTUFJLAZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 358.83, ALogP 2.28, HBA 5, HBD 3, PSA 103.69, QED 0.65
Compound (SMILES): CCCC[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XIWKMPRHTCQAPA-QGXBHBTKSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.74, ALogP 7.67, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3cccc(CN(CC)CC)c3O)ccc21
InChIKey: CCKJXXBDSVBHLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 397.52, ALogP 5.21, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(OC)c2)cc1
InChIKey: ILNDMHXCLPLGFY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 2.89, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): FC(F)(F)c1cccc(CNCC2(N3CCCC3)COC2)c1
InChIKey: FPAQZHNOIVKBNH-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 314.35, ALogP 2.66, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: MLLSHHVBRKJTLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 516.48, ALogP 4.9, HBA 7, HBD 1, PSA 86.34, QED 0.34
Compound (SMILES): Brc1ccc2nc(-c3ccccc3Br)nn2c1
InChIKey: XRYLOVUFSCWBPU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 353.02, ALogP 3.92, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): COc1cc(O)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: BWQPEABXMVAIAN-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 624.68, ALogP 4.48, HBA 7, HBD 3, PSA 125.4, QED 0.26
Compound (SMILES): C1=C(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc23)CCNC1
InChIKey: QTMMANICVVGUIF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.46, ALogP 3.98, HBA 5, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(Cl)cnc21
InChIKey: QDLIHXNMTGWVGE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.78, ALogP 2.68, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): O=C(NCC1CCC(C(=O)O)CC1)c1c(Cc2cccc(C(F)(F)F)c2)sc2c1CCOC2
InChIKey: JBTXZLVSFCNFLT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 481.54, ALogP 5.05, HBA 4, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C1CC1
InChIKey: YUSWHXYYRGYCHG-BBRMVZONSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reduction in PRAS40 phosphorylation after 24 hrs by electrochemiluminescent assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.42, ALogP 2.21, HBA 7, HBD 2, PSA 111.71, QED 0.72
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc([N+](=O)[O-])c(NCc3cccc(F)c3)n2)c1
InChIKey: NZFWCDSKSCNQNO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 465.49, ALogP 3.36, HBA 8, HBD 4, PSA 134.11, QED 0.29
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5oc(=O)[nH]c5c4)CC3)cc2[nH]c1=O
InChIKey: VQGIUGREGZOJMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.46, ALogP 2.24, HBA 6, HBD 2, PSA 98.23, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: ZAIIRZWHVKGILK-MVSMKXQYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as measuring the cAMP level incubated for 1 hr by by HitHunter chemiluminescence based assay
Measurement: EC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 3909.37
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: CPLGXIYIOKOFAS-PDGQHHTCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 331.4, ALogP 2.64, HBA 4, HBD 2, PSA 87.63, QED 0.67
Compound (SMILES): C=CC(=O)N1CCN(c2nc(NC3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIKey: HKNSISVRNYUYFR-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 563.08, ALogP 4.61, HBA 7, HBD 2, PSA 93.28, QED 0.34
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1OC
InChIKey: WZBGUPPRTZADHC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 557.61, ALogP 3.43, HBA 8, HBD 4, PSA 154.65, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIKey: IVUHUFVVODTZOQ-CRAIPNDOSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.91, ALogP 3.12, HBA 6, HBD 3, PSA 98.83, QED 0.54
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: GBOOMURPCSMHOP-BONSOQDYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 902.03, ALogP 4.95, HBA 15, HBD 3, PSA 223.18, QED 0.11
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NCCCc4ccc(OC)c(O)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: NQMDSSWFRCKHSD-BJAJKIPMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of human ABCG2-mediated ATPase activity preincubated for 2 mins followed by ATP addition and measured after 20 mins by colorimetric assay
Measurement: EC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 623.13, ALogP 4.15, HBA 11, HBD 4, PSA 138.96, QED 0.12
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1
InChIKey: GAHAAXVCUIJGRN-BHVANESWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF binding assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 715.25, ALogP 5.5, HBA 10, HBD 4, PSA 157.4, QED 0.1
Compound (SMILES): Cc1cccc(-c2nc3cccc(Cl)c3c(=O)[nH]2)c1
InChIKey: QXLAOCDPGHPKEH-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 89900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 270.72, ALogP 3.55, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=C(CO)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: MJEPPFSTZOBVFD-WVUFRTKPSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1035.3
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(C#N)c4)c3n2)C1
InChIKey: YYGOLUAWPKSADL-QKFKETGDSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 552.46, ALogP 3.99, HBA 10, HBD 2, PSA 134.3, QED 0.38
Compound (SMILES): Cc1ccccc1Cn1cc(COc2ccccc2C=O)nn1
InChIKey: OEBRLJXULYLFGF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 307.35, ALogP 3.03, HBA 5, HBD 0, PSA 57.01, QED 0.66
Compound (SMILES): COC(=O)c1ccc(CCc2ccc(NC(=O)c3c(NC(=O)c4cccc(OCCOCCOCCOCCOCCOCCO)c4)sc4c3CCC(C)(C)C4)cc2)cc1
InChIKey: CRXWNCPDSHTGLT-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 847.04, ALogP 6.79, HBA 12, HBD 3, PSA 160.11, QED 0.05
Compound (SMILES): C[C@@H]1C[C@@H](n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CCN1C
InChIKey: KRRNWAQIPCYHMU-ZBFHGGJFSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.54, ALogP 2.89, HBA 9, HBD 2, PSA 92.9, QED 0.65
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(F)c(F)c5)C4)nn3)nc2s1
InChIKey: OOTFJNZUPSBENC-SJCJKPOMSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 201.51 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.49, ALogP 2.73, HBA 9, HBD 3, PSA 126.72, QED 0.4
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2ccccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIKey: JRHZBPCLAOKXAR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.68, ALogP 4.26, HBA 5, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(OC4(CN(C)C)CCC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: RVKGDPDSBPTFQH-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 618.16, ALogP 5.75, HBA 7, HBD 1, PSA 90.48, QED 0.26
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CCC(Nc5nnc(N)s5)CC4)nn3)nn2)cc1OC
InChIKey: VHFJNRDIGWAHRD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.66, ALogP 2.22, HBA 14, HBD 3, PSA 171.12, QED 0.24