lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCNC1CCc2c(OCCCOc3cccc(I)c3)cccc21
InChIKey: XIQUHKPKKQJLEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 447.32, ALogP 4.35, HBA 3, HBD 1, PSA 30.49, QED 0.37
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(O)c1
InChIKey: BGYMHNWAGXBGBJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacterial expression system using GRSRSRSRSRSR as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.78, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1/C=N/Nc1ccccc1
InChIKey: PKZQEOQYWVBDMU-HNSNBQBZSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 28.08 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.59, ALogP 6.06, HBA 7, HBD 3, PSA 123.21, QED 0.16
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cccnc5)[nH]c4c3)nc12
InChIKey: YCHCKKIRFVDACM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 341.38, ALogP 3.35, HBA 6, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: PQXLABPJDAZJCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 390.86, ALogP 2.79, HBA 6, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCn3cc(-c4ccccc4)nn3)C[C@@H]2C1
InChIKey: OZMMHCNNHMTRLA-GNOZJYGMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 544.05, ALogP 6.54, HBA 5, HBD 2, PSA 105.31, QED 0.31
Compound (SMILES): CCO[C@H]1C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO[C@H]4C[C@@H]5C(C(=O)OC)=CO[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5[C@H](C)O4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H](C)O1
InChIKey: LKXCZHYUJQHWDT-NOEIKFDWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822.81, ALogP -2.76, HBA 21, HBD 7, PSA 286.51, QED 0.1
Compound (SMILES): CCN(c1cc2oc(C)cc2c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: QUIFNXAODBPCIP-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 451.57, ALogP 4.29, HBA 5, HBD 2, PSA 87.57, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cc1
InChIKey: LEPMJOBGEVCLNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 4767 nM (pChEMBL 5.320000171661377)
Descriptors: MW 478.41
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12
InChIKey: JCRHWUFAMLOIEZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 431.91, ALogP 2.53, HBA 8, HBD 0, PSA 91.9, QED 0.48
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccc(N(C)C)cc4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: BXYQZKQPQITBKA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 672.81, ALogP 5.51, HBA 10, HBD 2, PSA 117.73, QED 0.19
Compound (SMILES): C#CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: BYTLKESUZQQJMP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed PBR322 plasmid DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.4, ALogP 1.93, HBA 5, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: USUWGTIEWLBYFB-OXYSDFLZSA-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 at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 3803.38
Compound (SMILES): O=C(c1c[nH]c(=O)c2ccccc12)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: RGJCSLWUGZDVNY-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 506.39, ALogP 5.17, HBA 3, HBD 1, PSA 73.48, QED 0.42
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2scnc2c1=O
InChIKey: NYAIKUOJTSOLIS-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.44, ALogP 1.84, HBA 8, HBD 1, PSA 100.83, QED 0.74
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)c1cccc(Cl)c1
InChIKey: MIJYBVQTDWGRKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.96, ALogP 7.05, HBA 3, HBD 2, PSA 75.95, QED 0.26
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1Cl
InChIKey: FSVKMMRKGGWQQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 3983 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.18, ALogP 5.82, HBA 5, HBD 2, PSA 62.73, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: JQMQOBIAJIFCPR-IZZDOVSWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 26150 nM (pChEMBL 4.579999923706055)
Descriptors: MW 418.47, ALogP 4.18, HBA 6, HBD 0, PSA 78.26, QED 0.35
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1
InChIKey: IWCOVZWJPVWEFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.52, ALogP 4.04, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): Oc1cc(Nc2cccc(-c3cccc(O)c3F)n2)ccc1F
InChIKey: XQGAHLFHBNURDN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 314.29, ALogP 4.18, HBA 4, HBD 3, PSA 65.38, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1
InChIKey: LGCDOKUYTBKXFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 604.5 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.49, ALogP 2.21, HBA 7, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)NC3CCCc4ccccc43)o2)cc1
InChIKey: PXRZLMHCLVZWBT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 457.53, ALogP 5.25, HBA 4, HBD 2, PSA 88.77, QED 0.45
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: RPXRQPZQCZLBCH-VXKWHMMOSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.45, ALogP 3.19, HBA 4, HBD 3, PSA 101.65, QED 0.44
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCCC4)ccc1c23
InChIKey: YXQZBKPKJAJEST-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 47280 nM (pChEMBL 4.329999923706055)
Descriptors: MW 344.44, ALogP 2.99, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
InChIKey: QGMDXYVOQGGEII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 452.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 534.63, ALogP 4.91, HBA 5, HBD 1, PSA 95.6, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: WUKHMKZMNDFMRC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 420.23, ALogP 5.86, HBA 2, HBD 1, PSA 33.61, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: WZQGXJZQFHPCOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 349.43, ALogP 3.58, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N[C@H](C)c3ccccc3)c12
InChIKey: WDFAZLUMAXOURM-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.92, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(c(-c3nccc4ccccc34)nn2C2CCOCC2)C1
InChIKey: VMJMSPHTXHEYKI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.46, ALogP 3.35, HBA 5, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: YLMIBCVECIJTDW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 423.49, ALogP 2.81, HBA 5, HBD 0, PSA 80.54, QED 0.74
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)COCc3ccccc3)c2)n1
InChIKey: RKGSSQYWLOVFPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 589.1, ALogP 5.58, HBA 9, HBD 2, PSA 101.08, QED 0.23
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C(F)(F)F)CC2
InChIKey: AVVFVXNCHROTFK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.91, ALogP 5.31, HBA 3, HBD 1, PSA 43.26, QED 0.66
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1
InChIKey: LGAPOOHXNBODQQ-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 401.46, ALogP 2.79, HBA 5, HBD 3, PSA 111.88, QED 0.17
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCN)C2)c1
InChIKey: ROVHNWIVSDDVQC-WIZGVZBGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.65, ALogP 4.36, HBA 5, HBD 3, PSA 104.89, QED 0.39
Compound (SMILES): Nc1ncnc2c1ncn2CCOC(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: AIKXDIFYOJHYOB-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 365.35, ALogP 0.92, HBA 9, HBD 1, PSA 130.06, QED 0.52
Compound (SMILES): CC[C@H](CC(=O)O)c1cc(F)cc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1
InChIKey: LDYRQPSYKCFZPW-PBBNMVCDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 522.63, ALogP 8.48, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): NCCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: CQPNYQKGQFUXRX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.59, ALogP 3.67, HBA 9, HBD 3, PSA 106.15, QED 0.42
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C(C)C)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: HTNZLGGHWZIRJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 503.63, ALogP 4.58, HBA 9, HBD 1, PSA 87.89, QED 0.39
Compound (SMILES): O=S(=O)(Oc1ccc(O)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: BRZMYRDZXHAHDZ-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 116.72 nM (pChEMBL 6.929999828338623)
Descriptors: MW 570.62, ALogP 5.54, HBA 8, HBD 4, PSA 133.52, QED 0.17
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCc1c(C)[nH]c2ccccc12
InChIKey: QZXHGKNMUZVNRV-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 430.51, ALogP 4.39, HBA 5, HBD 2, PSA 89.01, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(C(F)(F)F)cc1
InChIKey: BWFORULQHLYIDV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 524.56, ALogP 6.07, HBA 4, HBD 1, PSA 62.54, QED 0.28
Compound (SMILES): Cc1cccc(C)c1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: HVKSHQKIMORUMD-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.4, ALogP 5.16, HBA 5, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): Cc1cc(Br)c(Oc2cnc(N)c(Nc3ccc(C#N)cc3)c2)c(Br)c1
InChIKey: XDLNWPYQPUIONK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.16, ALogP 5.9, HBA 5, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: LVOFOVRHOKKPEB-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.39, ALogP 5.05, HBA 5, HBD 1, PSA 88.15, QED 0.49
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccn1
InChIKey: JQVLROJQBWJYFW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.81, ALogP 2.93, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc4sccc34)CC2)n1
InChIKey: YYTIIIVJXIHBBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): Cc1cc(CNc2cc(C)nc3c(-c4ccc(Cl)c(NS(C)(=O)=O)c4)c(C)nn23)ccn1
InChIKey: IFHLVPJTNRJPKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.99, ALogP 4.35, HBA 7, HBD 2, PSA 101.28, QED 0.43
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: RSXJQNUGUUZVQR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 496.63, ALogP 5.38, HBA 5, HBD 1, PSA 89.9, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/C2=NN3C(=O)CSC3S2)cc1
InChIKey: RBRSWJZYHQAUGW-AWNIVKPZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.37, ALogP 2.29, HBA 5, HBD 0, PSA 45.03, QED 0.74
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3F)[C@@H]1CC2
InChIKey: QYOOSAFQRDIZDQ-PEWUYPRLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.79, ALogP 6.57, HBA 4, HBD 3, PSA 112.57, QED 0.25
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(F)cc4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc(F)cc4)cc23)cc1
InChIKey: ZWFUXMSBSLLBGD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 758.88, ALogP 7.68, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(Br)c1)n1cnc2c(N)ncnc21
InChIKey: NSJYEDVMTHJAPI-GXFFZTMASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 376.26, ALogP 2.73, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC(=O)N(C)C
InChIKey: VDFCASILSAPJRS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 419.55, ALogP 2.43, HBA 6, HBD 2, PSA 80.65, QED 0.45
Compound (SMILES): CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccc(Cl)nc4)c3n2)CC1
InChIKey: QZRFXTHPNSJJRZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 510.94, ALogP 3.38, HBA 9, HBD 2, PSA 103.68, QED 0.35
Compound (SMILES): CC(C)CCN1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)C1
InChIKey: XNOWUQCQAPUSJT-OOXXBYQCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 491.62, ALogP 3.44, HBA 5, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5(CN6CC(F)(F)C6)CC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: MWYMMUNRCBKHAM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 870.41, ALogP 7.43, HBA 9, HBD 2, PSA 119.13, QED 0.18
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(CC6CC6)c5c4)n3)ccc2C1
InChIKey: BAVLITJTHSIWBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 475.55, ALogP 5.01, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(Nc3ccncc3)c3cccn3n2)n1
InChIKey: XAYJYEKCJLSWSF-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFbetaR2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 356.31, ALogP 3.95, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccccn3)nc2c1F
InChIKey: VHSIFRAFZIARFH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.45, ALogP 2.81, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: MXUXDIPJRBDGEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.53, ALogP 4, HBA 4, HBD 1, PSA 68.17, QED 0.68
Compound (SMILES): COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1
InChIKey: BCWHVDGZTARFIJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at CMV-fused ERbeta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): CC1(C)CC=C(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: RTDHTQYSRGBIEK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.54, ALogP 4.66, HBA 3, HBD 0, PSA 53.51, QED 0.7
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccccc4)cc3)cc2[nH]1)C(C)C
InChIKey: QVOQENKLNJLREE-WSXNHISWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.108 nM (pChEMBL 9.970000267028809)
Descriptors: MW 908.12, ALogP 9.28, HBA 9, HBD 4, PSA 177.88, QED 0.09
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: UXSVQZKMKNVUKE-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 409.91, ALogP 5.76, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): Cc1cccc2cc(-c3ccc(Br)nn3)c(=O)oc12
InChIKey: NPKWKYBXLNPPME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.14, ALogP 3.32, HBA 4, HBD 0, PSA 55.99, QED 0.65
Compound (SMILES): COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3cccc4ccccc34)n2)cc1
InChIKey: YQZIGBKGFMMMPU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.46, ALogP 4.74, HBA 6, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc(C)c1Cl
InChIKey: WLXQKPORUADWCG-DHDCSXOGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 359.83, ALogP 5.07, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(=O)(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: DHHPDGYHANNVAU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 658.8, ALogP 5.29, HBA 10, HBD 1, PSA 136.6, QED 0.31
Compound (SMILES): CCc1ccc([C@H]2C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O2)cc1
InChIKey: QJWAXXMFUWHVEF-HPBYZVIZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.49, ALogP 6.25, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(CC1CC1)c1ccc(S(C)(=O)=O)cc1-2
InChIKey: UDASLELEUIMYKL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.47, ALogP 2.67, HBA 5, HBD 1, PSA 75.17, QED 0.75
Compound (SMILES): CC(C)(c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1)S(=O)(=O)c1ccccc1
InChIKey: TVSSITFOWCVDCY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.54, ALogP 3.69, HBA 8, HBD 1, PSA 111.3, QED 0.56
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2)nc1C
InChIKey: ZDJNXZFYWIJHRU-BSYVCWPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 228.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 605.83, ALogP 7.99, HBA 6, HBD 2, PSA 89.03, QED 0.11
Compound (SMILES): CSc1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIKey: NCLRNGBWLTYQFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 298.44, ALogP 4, HBA 3, HBD 1, PSA 24.39, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)c2cc(C(F)c3cncnc3)cc3cccnc23)n1
InChIKey: WGFRPZSHAGYGHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 379.42, ALogP 4.1, HBA 6, HBD 1, PSA 80.66, QED 0.58
Compound (SMILES): Cc1ccc(Cn2nc(-c3ccc(C)cc3)cc(S(=O)(=O)NC3CCCCCC3)c2=O)cc1
InChIKey: WTJWLPUCRRTNDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.62, ALogP 4.58, HBA 5, HBD 1, PSA 81.06, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc3nc(Nc4cccc(N(C(=O)C(C)(C)C)c5ccccc5)c4)ncc3c2)cn1
InChIKey: GHANKRFBPCVDEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.58, ALogP 6.48, HBA 6, HBD 1, PSA 75.94, QED 0.31
Compound (SMILES): CN(C)C1CCN(N(Cc2ccncn2)C2CCCc3cccnc32)CC1
InChIKey: JRSONYCSISZJGD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.51, ALogP 2.69, HBA 6, HBD 0, PSA 48.39, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: QGFSVPWZEPKNDV-AIOPRHMDSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3062.46
Compound (SMILES): COc1ccc2c(c1)C(=NN1CCOCC1)C(=O)N2
InChIKey: ULXIZRHDVLCESN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 261.28, ALogP 0.68, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(c3ccc(F)cc3)CC1)C2
InChIKey: CUIOABWWSOXTDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 393.51, ALogP 3.6, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)s4)ccc3OCC)nc12
InChIKey: FCFLWZALCRYDOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 453.52, ALogP 3.52, HBA 8, HBD 3, PSA 122.13, QED 0.29
Compound (SMILES): CN1CNS(=O)(=O)c2ccc(CCc3ccc4c(c3)N(C)CNS4(=O)=O)cc21
InChIKey: PZUOXMWBXQXKJK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2Q flop isoform (unknown origin) expressed in HEK293 cells assessed as increase in L-glutamate induced calcium flux after 1 hr by fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 422.53, ALogP 0.84, HBA 6, HBD 2, PSA 98.82, QED 0.76
Compound (SMILES): CN(C)c1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: INZAROOSMJAFEE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 294.4, ALogP 3.74, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: OBMIDCIHJHNZFZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.54, ALogP 3.86, HBA 9, HBD 2, PSA 118.99, QED 0.43
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Br)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(Br)c3)[C@@H]1CC2
InChIKey: DASLSTMOGFISFX-BEFHDJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 982.88, ALogP 10.24, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: DHQQSWDIDDUETJ-FCQBLWMMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 513.6, ALogP 4.57, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(OC3CCCCC3)cc2OC)cc1OC
InChIKey: GHLPYHYFMLKPRF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 398.5, ALogP 5.41, HBA 5, HBD 0, PSA 53.99, QED 0.56
Compound (SMILES): CC1(C)CC=C(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: ACSXYVBEJQOTGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 445.56, ALogP 3.68, HBA 4, HBD 0, PSA 70.58, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCn3c(C(=O)c4ccccc4)ccc32)cc1
InChIKey: UYMJAVPMWBAECG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 534.4 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.52, ALogP 2.21, HBA 5, HBD 2, PSA 111.26, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cn1
InChIKey: LNLBUNRJORWRAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.44, ALogP 1.43, HBA 9, HBD 2, PSA 122.39, QED 0.69
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(CN3CCOCC3)cc2)n1
InChIKey: KCJDKKDHBGQPRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.68, ALogP 5.11, HBA 9, HBD 3, PSA 118.53, QED 0.23
Compound (SMILES): CC(C)N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: IHSGWKDRCIPXKY-JENXBZAWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 554.08, ALogP 6.11, HBA 6, HBD 2, PSA 80.32, QED 0.33
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2-c2cccc(F)c2)C3)ccn1
InChIKey: IYIBGNHADBXKGT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.53, ALogP 3.94, HBA 6, HBD 0, PSA 85.16, QED 0.45
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC)c1
InChIKey: CMFLTTUUZJEPEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 78560 nM (pChEMBL 4.110000133514404)
Descriptors: MW 391.47, ALogP 4.1, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2ccco2)cc1
InChIKey: QYYXOIQLYCUTQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 436.58