lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cncc(O)c1
InChIKey: WQCBXUPPFCPUGJ-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 379.42, ALogP 2.09, HBA 5, HBD 2, PSA 91.76, QED 0.85
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2cn13
InChIKey: OYWBQBWKKZQNEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 515.56, ALogP 2.81, HBA 9, HBD 2, PSA 132.51, QED 0.35
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CSCC2
InChIKey: GLFXFXOZHKJYEL-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.54, ALogP 5.83, HBA 7, HBD 1, PSA 94.62, QED 0.5
Compound (SMILES): C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: HJPIKDZIPXYQFX-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.32
Compound (SMILES): CC(C)(C)c1noc(C(=O)NC2CCCc3cc(-c4ccnc5[nH]c(-c6cnn(C7CCOCC7)c6)nc45)ccc32)n1
InChIKey: WHASZSIQSYUKGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 566.67, ALogP 5.33, HBA 9, HBD 2, PSA 136.64, QED 0.29
Compound (SMILES): C#Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4ccsc34)cc2)c1
InChIKey: FPKNIIOZTXRWCR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 22570 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.46, ALogP 4.6, HBA 5, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc(C)c1O
InChIKey: ISJXKTJIKQCAHE-MDWZMJQESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 328.41, ALogP 5.57, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): Cc1ccccc1CCC(C)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: JXUXPJMAQCZLAG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 366.46, ALogP 3.19, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): COCCCN1CCc2c(-c3cccc(COc4cc(OCc5cccc(C#N)c5)c(CNCCNC(C)=O)cc4Cl)c3C)cccc21
InChIKey: LJNXSJGQLHUBFM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 667.25, ALogP 6.97, HBA 7, HBD 2, PSA 95.85, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RFQDKRNGGGLMNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 954.3 nM (pChEMBL 6.019999980926514)
Descriptors: MW 403.38, ALogP 1.96, HBA 5, HBD 3, PSA 110.52, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: QJPSGCCJMLVLRR-IHRRRGAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic subunit by fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.61, ALogP -3.02, HBA 8, HBD 10, PSA 241.62, QED 0.04
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(COc4ccc(C(F)(F)F)cc4Cl)CC3)C[C@H]2N1
InChIKey: ZSKMPKQKBAIEHM-AEFFLSMTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant MAGL (unknown origin) using 4-Nitrophenlyacetate as substrate incubated for 15 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.9, ALogP 3.16, HBA 4, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)N/C=C/c1cccc(C(=O)Nc2ccccc2N)c1)[C@@H]3C
InChIKey: LABZKRZOAOVWJB-QFESTXCKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 846, ALogP 9.78, HBA 9, HBD 5, PSA 194.18, QED 0.06
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(O)CCCCC1
InChIKey: CBHXZNHHAYIMEF-PPJWLVRDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 639.61, ALogP 6.32, HBA 4, HBD 2, PSA 83.47, QED 0.3
Compound (SMILES): COc1ccc(C(C)NC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: HJLDSBZFVQXZLR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 390.51, ALogP 2.35, HBA 5, HBD 4, PSA 127.65, QED 0.33
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCNCC1
InChIKey: OBWWUBNDLTWQNU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 18.09 nM (pChEMBL 7.739999771118164)
Descriptors: MW 450.97, ALogP 4.86, HBA 5, HBD 1, PSA 42.96, QED 0.6
Compound (SMILES): Cn1c(=O)[nH]c2c(Cl)cc3c(c21)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)N1CCC(N2CCc4ccccc4NC2=O)CC1)C3
InChIKey: JXGSAMHWEISJEV-IBGZPJMESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 633.07, ALogP 4.05, HBA 5, HBD 2, PSA 110.75, QED 0.45
Compound (SMILES): Cc1c(Cc2cccs2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: JQJMCWHQDZMPPU-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 319.82, ALogP 3.07, HBA 6, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3ccccc3n12
InChIKey: JMPWNUHUFCEHMW-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.98, ALogP 5.1, HBA 8, HBD 1, PSA 107.71, QED 0.33
Compound (SMILES): O=C(N[C@H]1CCOC1)c1cccc2c1CCN2c1cccc(Cc2cccc(C(F)(F)F)c2)n1
InChIKey: WZTFCZIHZKMPBP-FQEVSTJZSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 467.49, ALogP 4.9, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(CO)c4ccccc4F)n3)cc12
InChIKey: UONPGHSZLLTRMC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 24.25 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.4, ALogP 3.61, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): Cc1cc(-c2nn3ccnc3s2)c2ccn(C)c(=O)c2c1
InChIKey: HOOAMEFMHDVIAW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.36, ALogP 2.62, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)N2CCCC2)cc(CCCCC)cc1OC(=O)N1CCCC1
InChIKey: NZLKICCGDPKVAX-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE 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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 508.7, ALogP 7.62, HBA 4, HBD 0, PSA 59.08, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C#N)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VPHDGIZKLYZNKF-MXAYSNPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.52, ALogP 5.61, HBA 6, HBD 1, PSA 105.85, QED 0.44
Compound (SMILES): CC(=O)N1CCC(C(=O)N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: JROACKQUEHWSEU-ZWEKWIFMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 666.63, ALogP 5.88, HBA 4, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21
InChIKey: LHSYHMHXVQSGPJ-LOACHALJSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 476.46, ALogP 2.94, HBA 8, HBD 0, PSA 95.26, QED 0.56
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc(C4CC4)n3)C[C@@H]21
InChIKey: HRARFWASJVNQSB-ASQHQMJYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.91, ALogP 4.21, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1noc([C@@H]2[C@@H](c3cccc(Br)c3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccccc23)c1[N+](=O)[O-]
InChIKey: YAVHQYBPJSDLSH-NNNWTRQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 537.29, ALogP 4.9, HBA 6, HBD 2, PSA 110.3, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: ZOMQQBTXFIERJU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 423.78, ALogP 4.79, HBA 6, HBD 2, PSA 89.03, QED 0.61
Compound (SMILES): COc1nc(C2=NOC(C3CC3)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: IOQORVDNYPOZPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.9, ALogP 4.04, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)CCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: MQPRRCLCHOSXND-RNWYOQHESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 BD1 using biotin-labelled histone H4 acetylated peptide as substrate by TR-FRET assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 850.93, ALogP 2.46, HBA 12, HBD 3, PSA 208.59, QED 0.17
Compound (SMILES): O=C(NC1CC1)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: SDATXUHLRXROQB-QMRFKDRMSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.43, ALogP 2.21, HBA 6, HBD 2, PSA 83.92, QED 0.83
Compound (SMILES): O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(N5CCCCC5)cc4)ccc3C2=O)C(=O)N1
InChIKey: YMHQRQIVWNGUMS-RXVAYIKUSA-N
Target: Protein Wiz (SINGLE PROTEIN), Homo sapiens
UniProt: O95785
Assay: Induction of HiBit-tagged WIZ protein degradation expressed in HEK293T cells assessed as reduction in WIZ protein level incubated for 18 hrs by luminescence based assay
Measurement: AC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 530.67, ALogP 3.87, HBA 6, HBD 1, PSA 82.19, QED 0.55
Compound (SMILES): O=C(OCCI)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: PNQOONYTDXMPLQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 incubated for 2 hrs
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 503.73, ALogP 5.77, HBA 5, HBD 1, PSA 64.11, QED 0.16
Compound (SMILES): Brc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: SESIBYYWBYIMLH-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 binding from human wild type SERT
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 390.28, ALogP 3.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): Cn1ncc(Nc2ccc3c(c2)CNCC3)c(Cl)c1=O
InChIKey: VZQFJJGIJFKMFN-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 290.75, ALogP 1.82, HBA 5, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): COc1nc(C2=NOC(C)C(c3ccc(Cl)c(F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: IVXAGIVLMWDEST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.86, ALogP 3.79, HBA 7, HBD 1, PSA 73.56, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: YMNQLBXMJDELBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed in baculovirus expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 637.16, ALogP 5.92, HBA 7, HBD 4, PSA 131.26, QED 0.14
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(OC)nc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
InChIKey: VUXXMKIAYMJEHC-RVKKMQEKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.5, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1(c2ccc3c(n2)CCN3c2ccccn2)CCC1
InChIKey: BMKIMAJOPUYNPU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 404.9, ALogP 4.88, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): CCCCCCNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: XBLKGIRUBBUMIY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization measured after 1 hr by ELISA
Measurement: IC50 = 47810 nM (pChEMBL 4.320000171661377)
Descriptors: MW 414.91, ALogP 4.1, HBA 5, HBD 3, PSA 108.64, QED 0.48
Compound (SMILES): O=c1ccc2ccc(OCc3cn(Cc4cc(=O)c(O)co4)nn3)cc2o1
InChIKey: HKMOCOZKMYSEOI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.32, ALogP 1.67, HBA 9, HBD 1, PSA 120.59, QED 0.53
Compound (SMILES): CC(C)c1ccc(-c2cc3cc(C(=O)O)c(=O)oc3c3cc(C(=O)O)c(=O)oc23)cc1
InChIKey: AOYPPKYSYHPZRI-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.37, ALogP 4.09, HBA 6, HBD 2, PSA 135.02, QED 0.37
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cccc(F)c4c3=O)C[C@@H]21
InChIKey: WIUCBHWFMJSUTB-PXFYCIBDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 439.92, ALogP 4.59, HBA 4, HBD 1, PSA 63.99, QED 0.63
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: BVZCLFOPVBHYDL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.51, ALogP 3.15, HBA 4, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): O=S(=O)(Oc1ccccc1)n1nc(-c2ccccc2)cc1-c1ccccc1
InChIKey: LKXGPKSQPCFXRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 376.44, ALogP 4.39, HBA 5, HBD 0, PSA 61.19, QED 0.52
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc([C@@H]3OCCc4ccccc43)cs2)C[C@@H]1O
InChIKey: HKKCQZRJLCIYQD-NPDZVAPOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 530.63, ALogP 2.2, HBA 10, HBD 3, PSA 153.73, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: KPFGJGYRWXOTFB-MQZFEFAJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 1865.34
Compound (SMILES): Cn1cc(-c2cc(C(=O)N[C@H]3[C@@H]4COC[C@@H]43)cc(Cc3ccccc3)n2)nn1
InChIKey: AEBQGWUHAHQGBR-YRWFTTLQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.43, ALogP 1.84, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): COc1ccc(CC2C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
InChIKey: JWBXMMIZXVXVJY-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.43, ALogP 4.31, HBA 3, HBD 0, PSA 41.9, QED 0.68
Compound (SMILES): COc1cc(/C=C/c2nc(Nc3ccc(O)cc3)c3sccc3n2)cc(OC)c1OC
InChIKey: FTAGPVPONAIIBZ-RUDMXATFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS induced NO-dependent iNOS activity in mouse RAW 264.7 cells preincubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by Griess reagent based assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.51, ALogP 5.34, HBA 8, HBD 2, PSA 85.73, QED 0.38
Compound (SMILES): COc1ccc2ncc(C#N)c(N3CCC(Cc4nc(C(C)C)no4)CC3)c2c1
InChIKey: OIKGUIRGSMTFAP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells preincubated for 30 mins followed by Hoechst 33342 addition and measured at 60 secs time interval for 120 mins by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.48, ALogP 4.08, HBA 7, HBD 0, PSA 88.07, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)n2)n1
InChIKey: MMUWYVIIEWCTLD-UHFFFAOYSA-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 phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.5, ALogP 0.88, HBA 9, HBD 3, PSA 148.91, QED 0.53
Compound (SMILES): COc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1
InChIKey: XSAAHUULPZQWOY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 400.27, ALogP 4.39, HBA 6, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCc5ccccc5C4)n3)cc2)ccn1
InChIKey: NJKWFSAWZFUDAJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of Tak1/Tab1 (unknown origin) assessed as inhibition of Tak1 kinase activity preincubated for 30 mins followed by addition of MBP protein and ATP and measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.52, ALogP 4.33, HBA 7, HBD 2, PSA 92.27, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cccc2c(N)cccc12.Cl
InChIKey: KGDPFWCIDACDCA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.42, ALogP 3.24, HBA 3, HBD 1, PSA 63.4, QED 0.75
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NC(C)(C)C)c(CCc3ccccc3)nc2c1
InChIKey: GIAKGSNTZVUGML-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 388.52, ALogP 5.6, HBA 5, HBD 1, PSA 55.36, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCCCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: BJXYQTYEYRAXOM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 10.66 nM (pChEMBL 7.96999979019165)
Descriptors: MW 884, ALogP 5.69, HBA 13, HBD 4, PSA 231.11, QED 0.06
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3c(Cl)cccc13)N(C=O)CC2
InChIKey: FTUNSSCAXJNFIZ-SFHVURJKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 384.86, ALogP 4.14, HBA 3, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CN(C)CCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
InChIKey: GMOXVZIZCRBKJB-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 306.8, ALogP 2.28, HBA 5, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccccc21
InChIKey: SSWIRGSVVTWUMX-DFFAUCTHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 544.66, ALogP 2.51, HBA 10, HBD 3, PSA 153.73, QED 0.36
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)ncc2Cl)c1
InChIKey: RDHOWKSYWVOAEK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.85, ALogP 4.87, HBA 7, HBD 2, PSA 75.2, QED 0.57
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2Cl)cnc1N
InChIKey: JSHFTMAPLMJGCF-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.9, ALogP 4.07, HBA 5, HBD 4, PSA 117.34, QED 0.43
Compound (SMILES): Nc1ccc(Br)c2ccncc12
InChIKey: BTFXYVXBWMRHIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 223.07, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CNCCC(Oc1ccc(I)cc1F)c1ccccc1
InChIKey: ISRGNMDUTGDZIX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.22, ALogP 4.16, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCCN5CCCC5)c(C)c4OC)cc3s2)cc1
InChIKey: DQHLGSLPBSZCHY-QFIPXVFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 634.82, ALogP 6.32, HBA 9, HBD 2, PSA 102.02, QED 0.16
Compound (SMILES): CCc1cccc(CC)c1-n1c(CC2CC2)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: UIMVBUURSAQZMS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 587.19, ALogP 6.4, HBA 6, HBD 1, PSA 67.23, QED 0.26
Compound (SMILES): CCOC(=O)c1cc(C)nc(-c2ccn(C)n2)c1
InChIKey: BMDRJNLSZSLQHX-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 1.97, HBA 5, HBD 0, PSA 57.01, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccccc2)C3)CC1
InChIKey: HOQDQURTUGIZED-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 442.59, ALogP 2.09, HBA 4, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): O=C(NCCN1CCNC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: MMCKWJSMLCAQER-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 495.51, ALogP 3.54, HBA 4, HBD 2, PSA 77.57, QED 0.49
Compound (SMILES): Nc1cc(C2CCNCC3(CCCC3)COc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: SKISVGFXKHEGMY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 458.57, ALogP 3.24, HBA 8, HBD 3, PSA 119.56, QED 0.4
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2S(N)(=O)=O)oc2ccccc12
InChIKey: SORZIMFTAITHNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 345.38, ALogP 3.03, HBA 4, HBD 3, PSA 114.43, QED 0.68
Compound (SMILES): CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(CCCCCCC)cc1
InChIKey: IAAXYWPJHOANQE-WEHDIPTCSA-N
Target: Neutral ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR71
Assay: Non-competitive inhibition of recombinant ASAH2 stably over expressed in human A-375 cell lysate using RBM14C24 as substrate
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.77, ALogP 8.55, HBA 2, HBD 2, PSA 49.33, QED 0.14
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(CCO)C2=O)c1F
InChIKey: CAJWAXHFHVEDLU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 404.37, ALogP 2.8, HBA 5, HBD 2, PSA 90.92, QED 0.68
Compound (SMILES): Clc1cnc(CNc2ccc3sncc3n2)s1
InChIKey: CZORXTSHTMZYTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 282.78, ALogP 3.41, HBA 6, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)OC(CCC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: MQZBLZVGUYLAGL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 10567 nM (pChEMBL 4.980000019073486)
Descriptors: MW 557.66, ALogP 5.23, HBA 9, HBD 2, PSA 112.16, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VHRLLJQAIUCUDP-OHMNXDPZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1625.86
Compound (SMILES): Cc1cc(N)c2cccc(Cl)c2n1
InChIKey: AUOKCARPGGOSDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 192.65, ALogP 2.78, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CCc1coc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccccc2)c2ccccc2)n3CC)n1
InChIKey: CNKJHGDZGGLQNR-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of human recombinant ACSS2 incubated for 180 mins by AMP Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.56, ALogP 4.55, HBA 8, HBD 2, PSA 115.3, QED 0.32
Compound (SMILES): Cc1[nH]cc2c1C(=O)N(Cc1c(F)cc(-c3cccc4nn(C)cc34)cc1F)C2
InChIKey: MMXKDYWWEFJYBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.41, ALogP 4.31, HBA 3, HBD 1, PSA 53.92, QED 0.56
Compound (SMILES): CCc1cnc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: BJBKMIXLHYBCCH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as reduction in PGE2 production using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 1 hr in presence of 10% FBS by RapidFire High-Throughput Mass Spectrometry
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.45, ALogP 2.86, HBA 5, HBD 1, PSA 76.49, QED 0.87
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4cc(=O)oc5ccccc45)CC[C@]3(C)CC[C@]12C
InChIKey: OHLZDODZNFRERS-YXZQVLARSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 638.8, ALogP 8.34, HBA 7, HBD 1, PSA 103.04, QED 0.2
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: OBHVCHMUTITNOT-XFTXAWHPSA-N
Target: Frizzled-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q08463
Assay: Antagonist activity at Wnt3a-stimulated rat frizzled-1 expressed in human HEK293superTOP flash cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1565.84
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1ccccc1
InChIKey: CDTGPXQJMIHKOA-TZIWHRDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 366.46, ALogP 3.03, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): N#Cc1cccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)c1
InChIKey: GLHJKYCHVYCTAN-OAHLLOKOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.88, ALogP 3.71, HBA 6, HBD 3, PSA 94.35, QED 0.48
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCOc3cccc2c3)cc1OC
InChIKey: YSZSLPRWNYBWRS-LSFNHRITSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 715.88, ALogP 7.84, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): N#Cc1cccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)c1
InChIKey: VZTOCDZVTNXQRR-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 323.74, ALogP 2.69, HBA 4, HBD 2, PSA 81.99, QED 0.85
Compound (SMILES): Cn1cc(-c2cnccc2Oc2ccc(NC(=O)C3=C(c4ccccc4)c4ccccc4C3=O)cc2)cn1
InChIKey: PQGZTQCAJDZSEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 498.54, ALogP 5.91, HBA 6, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): Cl.O=C(OCc1ccccc1)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1
InChIKey: OFUOYSGDRQQVST-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 529.66, ALogP 5.53, HBA 5, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NC3CCCCC3)c(CCc3ccccc3)nc2c1
InChIKey: OBPYYXZKNCKVSZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 414.55, ALogP 6.14, HBA 5, HBD 1, PSA 55.36, QED 0.41
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
InChIKey: JHYJXAAFOIYDDV-ORXGBHRDSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 481.09, ALogP -1.74, HBA 9, HBD 6, PSA 208.61, QED 0.25
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccsc3)cc2[nH]1
InChIKey: UKQZWVLJWBJNRF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 339.46, ALogP 3.63, HBA 3, HBD 3, PSA 56.92, QED 0.68
Compound (SMILES): O=C(O)C/C(=C\c1ccc(Br)cc1)c1nc2ccccc2s1
InChIKey: SCBUWGCMZZCINH-FMIVXFBMSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 374.26, ALogP 5.07, HBA 3, HBD 1, PSA 50.19, QED 0.69