lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(F)c(F)c3)s2)ccc1OC(C)C(=O)O
InChIKey: QCVKQSCRJQZOOV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.48, ALogP 4.94, HBA 6, HBD 1, PSA 72.31, QED 0.54
Compound (SMILES): COc1cn(Cc2ccc3ccccc3c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: JUUIATYEDDJZOO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 443.89, ALogP 4.35, HBA 7, HBD 0, PSA 74.83, QED 0.4
Compound (SMILES): Fc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: YNGBGUWVDMDJFJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 95.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 289.35, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCc1onc(C)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: YRVGMGPKUOMUSA-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.34, ALogP 1.49, HBA 5, HBD 3, PSA 118.45, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2cc(N3CCOCC3)c3nc(N4CCOCC4)sc3c2)cc1)Nc1cccnc1
InChIKey: QSRFYGNECVTXBQ-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)
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 516.63, ALogP 4.68, HBA 8, HBD 2, PSA 91.85, QED 0.4
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](COP(=O)(O)O)[C@@H](O)C3)c[nH]c12
InChIKey: QPUSNADQSHKIFF-BDAKNGLRSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 343.28, ALogP -0.56, HBA 7, HBD 5, PSA 157.82, QED 0.45
Compound (SMILES): O[C@H]1CC[C@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-NNUKFRKNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): O=C(Nc1cncc(F)c1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: SYTXLSAENUVWCQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 223.78 nM (pChEMBL 6.650000095367432)
Descriptors: MW 332.34, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCCN3C(=O)N1CCN(C)C[C@@H]1C
InChIKey: DHDUKFPCMAYHGL-JKSUJKDBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of 6His peptide-tagged recombinant human SOS1 (564 to 1049 residues)/N-terminal GST-tagged human recombinant KRAS G12C mutant protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 528.58, ALogP 5.14, HBA 6, HBD 1, PSA 73.83, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3ccn(CC(=O)Nc4ccccc4Cl)c3c2)cn1
InChIKey: QQSMIPXPTSVROI-UHFFFAOYSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of Plasmodium falciparum 3D7 ATP4
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.84, ALogP 4.33, HBA 4, HBD 1, PSA 51.85, QED 0.59
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: AEQHXUHXKMKHQY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of FITC-labeled C-terminal ubiquitin LRLRGG peptide from HDAC6-ubiquitin binding domain (1109 to 1215 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) by FPPD assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 342.78, ALogP 3.12, HBA 4, HBD 1, PSA 72.19, QED 0.77
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2c(NS(=O)(=O)C3CC3)cccc12)c1ccccc1
InChIKey: ZDHBPTKZFGNUMT-DEOSSOPVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.63, ALogP 6.13, HBA 4, HBD 2, PSA 88.16, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: IQYIFZWKRRJWTN-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 509.66, ALogP 2.9, HBA 9, HBD 3, PSA 106.09, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: VAAGTTKUBDYIEZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 415.88, ALogP 5.37, HBA 4, HBD 1, PSA 59.54, QED 0.42
Compound (SMILES): COc1cc(-c2ccc3nc(N)ncc3c2)cc(OC)c1OC
InChIKey: NKZCNFFDBXRNRY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 311.34, ALogP 2.9, HBA 6, HBD 1, PSA 79.49, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)NCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O.[Na+]
InChIKey: QKNPQVSSRUQHFY-OCNGNDIWSA-M
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 600.68, ALogP -2.11, HBA 13, HBD 8, PSA 247.74, QED 0.1
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)cc(F)c3OCCO)nc2N1C1CCCC1
InChIKey: DLNBCPKKUNQOKY-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.67, ALogP 3.38, HBA 9, HBD 2, PSA 97.3, QED 0.5
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C#N)cc4)cs3)cc2)no1
InChIKey: RUVLZRUJAJARPV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.51, ALogP 4.52, HBA 8, HBD 2, PSA 120.91, QED 0.45
Compound (SMILES): O=C(Nc1cnccc1-c1ccc2c(c1)OCO2)c1c[nH]c2ncc(-c3ccc4ccccc4c3)cc12
InChIKey: HYXCRJGIMIRDBH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 484.52, ALogP 6.43, HBA 5, HBD 2, PSA 89.13, QED 0.3
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3cccc(F)c3)cc12
InChIKey: QJNZTDLBGKARRY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.53, ALogP 4.1, HBA 4, HBD 4, PSA 103.45, QED 0.2
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CC5(CCC5NCC5CCC5)C4)nn3)nn2)c1
InChIKey: OAAWFEQEYSUXDT-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2299 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.56, ALogP 2.55, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): CCCN1[C@@H]2CC[C@H]1C[C@@H](N1CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C1=O)Sc1c(Cl)ccc(O)c13)C2.Cl
InChIKey: NEUNGAJQUVUYGS-GRLMTCOXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 619.21, ALogP 5.44, HBA 8, HBD 2, PSA 113.75, QED 0.47
Compound (SMILES): CC(n1cc(-c2cncc(N3CCCC3)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: NDUJUAPCHMBPQE-MQNHUJCZSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.67, ALogP 3.53, HBA 9, HBD 1, PSA 84.11, QED 0.5
Compound (SMILES): O=C(Nc1cnccc1N1CCCC1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: BEFKWZLOBGRPMA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 283.29 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.45, ALogP 4.48, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3)n2)cc1/C=C/c1ccccc1
InChIKey: PWOUQPGTSBXGMS-ZHACJKMWSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 5.28, HBA 9, HBD 1, PSA 88.41, QED 0.29
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(-c4cccc5cnccc45)cccc3s2)c1
InChIKey: GROMAHVGRVBUHC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.53, ALogP 6.06, HBA 4, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: UJVIGIYIFAIPQM-VDESZNBCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 303.36, ALogP 4.63, HBA 2, HBD 1, PSA 42.09, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2ccsc12
InChIKey: YTCJPJGCTVXZFF-FIBGUPNXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)NC1CC1.O=C(O)C(F)(F)F
InChIKey: XKVXFQDRSJBGIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 85420 nM (pChEMBL 4.070000171661377)
Descriptors: MW 434.5, ALogP 2.53, HBA 7, HBD 4, PSA 117.9, QED 0.48
Compound (SMILES): Cl.Cn1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: NXQAMJJJWKNXEU-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 380.4, ALogP 3.08, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc(-c2cncnc2)c1
InChIKey: PLYXANSWHCFAAU-QFQMRYFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 501.54, ALogP 2.44, HBA 7, HBD 3, PSA 139.38, QED 0.23
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(=O)C5)CC4)cc3)CC2)nc1
InChIKey: RWRSRXRPVARULV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.63, ALogP 4.32, HBA 6, HBD 0, PSA 75.63, QED 0.58
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cc(F)cc(Cl)c1
InChIKey: UTTQTVHSCRWZIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.8, ALogP 3.86, HBA 5, HBD 1, PSA 89.73, QED 0.88
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5C[C@@H](C)N[C@@H](C)C5)co4)cc3OC)nc2N1C1CCCC1
InChIKey: TWHHJMHHDPHGDV-OHUGHZGNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 574.73, ALogP 4.57, HBA 10, HBD 2, PSA 111.89, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)c2cc3[nH]ccc3cc2Cl)c1
InChIKey: JWLYHSWVMGMEBA-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 transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 300.75, ALogP 4.08, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): O=C(O)[C@H](CS)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCCC2)nn1
InChIKey: MXERBADZPIUNDI-UCFFOFKASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured every 5 secs for 10 mins by fluorimetry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.52, ALogP 2.97, HBA 8, HBD 3, PSA 98.5, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: FTTYNLDHFPVRCY-XGAXZNKJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1701.01
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: LLSRRRJMFQWUAP-YNMZEGNTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 217.45 nM (pChEMBL 6.659999847412109)
Descriptors: MW 579.65, ALogP 7.58, HBA 2, HBD 2, PSA 49.94, QED 0.18
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cnc4[nH]ncc4c3)nn2)cc1F
InChIKey: ZUTFGHVTMZVTKW-SQQLFYIASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 20.86 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.36, ALogP 2.46, HBA 6, HBD 2, PSA 84.31, QED 0.57
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCO)nc2N1C1CCCC1
InChIKey: LFTJTQSRPMZERJ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.65, ALogP 2.99, HBA 9, HBD 2, PSA 97.3, QED 0.54
Compound (SMILES): NC(=O)NNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: RVEHTRAPICYIMQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 3.22, HBA 4, HBD 3, PSA 100.35, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BVKYCFTXRDDXHF-RWWMWHHFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 961.05, ALogP -4.09, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): COc1cc(F)ccc1-c1nc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: ACNWVVZDMZQNIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 692.7, ALogP 5.49, HBA 9, HBD 2, PSA 129.23, QED 0.2
Compound (SMILES): C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CCc1cc(Br)ccc12
InChIKey: AOPXUKXKZVSYNH-ZFWWWQNUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.27, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CC(Oc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2)c1ccnn1C
InChIKey: RECMMBJKNQWDMZ-WIIYFNMSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 504.64, ALogP 3.07, HBA 8, HBD 3, PSA 104.54, QED 0.39
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCCN(S(=O)(=O)CCN2CCN(C)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JQWSJFZUJYHGOA-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 688.79, ALogP 3.3, HBA 12, HBD 2, PSA 163.92, QED 0.25
Compound (SMILES): Nc1ncn(-c2c(Cl)cc(C(F)CF)cc2Cl)c(=O)c1C(=O)Nc1cncc([C@H]2CCCCN2)c1
InChIKey: CUNCVWDUAGWLLO-QRWMCTBCSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length human GSK3alpha extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.37, ALogP 4.56, HBA 7, HBD 3, PSA 114.93, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCO)nc2N1C(C)C
InChIKey: QOEAJUYCONHKSS-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 518.06, ALogP 2.97, HBA 9, HBD 2, PSA 97.3, QED 0.55
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cccc(F)c3F)cc12
InChIKey: VWCHSDULCVCFCP-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): COc1ccc(S(=N)(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: AIPHSSRDQHTLDD-ZHACJKMWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 4512 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.8, ALogP 4.43, HBA 3, HBD 1, PSA 50.15, QED 0.91
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C)cc2C)n(Cc2cccc3ccccc23)c2cc(Br)c(O)cc12
InChIKey: RNWPXPPDBADOBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.54, ALogP 8.4, HBA 5, HBD 1, PSA 51.46, QED 0.16
Compound (SMILES): C#CCC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: AWHWNINOHVUUFU-QNGWXLTQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 806.83, ALogP 6.66, HBA 9, HBD 7, PSA 236.05, QED 0.06
Compound (SMILES): COc1ccc(C)cc1C(C(=O)NC12CC(C)(C1)C2)N(C(=O)Cc1cnn(C)c1-c1ccccc1)C1CCCC1
InChIKey: IPTSSARHBFJHMB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 540.71, ALogP 5.52, HBA 5, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: YOLXFQOVEHSXGK-IRJFHVNHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 523.51, ALogP 5.29, HBA 5, HBD 4, PSA 125.99, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: SMVMPJPZMVWVKS-JMAPEOGHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 243.83 nM (pChEMBL 6.610000133514404)
Descriptors: MW 614.09, ALogP 8.24, HBA 2, HBD 2, PSA 49.94, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@@H](Cn1cc[n+](Cc2ccccc2)c1C)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Br-]
InChIKey: PPUSBIMIMIWOBT-RPQSWWTGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 406.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 527.53, ALogP 6.41, HBA 2, HBD 2, PSA 49.94, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNc2ccc3c(ccn3C3CCC(=O)NC3=O)n2)CC1
InChIKey: KMMBGGKLAWOKHB-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.53, ALogP 3.07, HBA 7, HBD 2, PSA 105.56, QED 0.71
Compound (SMILES): Cc1cc2c(cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F)CC(=S)N2
InChIKey: AWXFOQFVIPZXJC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.34, ALogP 6, HBA 1, HBD 1, PSA 12.03, QED 0.49
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCCCC1CO
InChIKey: PZEBEYGOPDGUCV-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 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 618.76, ALogP 3.01, HBA 10, HBD 3, PSA 128.21, QED 0.34
Compound (SMILES): S=C1Cc2cc(NCCCc3ccccc3)ccc2N1
InChIKey: LCUDBLFQDZCTCS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 282.41, ALogP 4.03, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LVKDDWWMVDBGNS-PIBTVBKVSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.54, ALogP 4.25, HBA 4, HBD 1, PSA 78.16, QED 0.76
Compound (SMILES): COC(=O)C1=CO[C@H](OC)[C@H]2C(CN3CCN(Cc4nc(C)c(C)nc4C)CC3)=CC[C@@H]12
InChIKey: YTEJFLYQWQWIGO-APTRMMRNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.56, ALogP 2.14, HBA 8, HBD 0, PSA 77.02, QED 0.49
Compound (SMILES): Cc1ccc(Cn2c(CSc3c(C)cc(C)cc3C)c(C(=O)NC(C)(C)C)c3cc(O)c(Br)cc32)cc1
InChIKey: VUYYKGQLZGEIQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 579.6, ALogP 8.21, HBA 4, HBD 2, PSA 54.26, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: QTYXMOPYOSNNPX-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 424.5, ALogP 1.89, HBA 6, HBD 4, PSA 114.79, QED 0.51
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2CR expressed in HEK293 cells incubated for 2 hrs by FLIPR calcium assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCC(=O)NCc3ccccc3)cc12
InChIKey: YXKSHWBSJVHDAB-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.59, ALogP 3.08, HBA 5, HBD 5, PSA 132.55, QED 0.14
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)Nc4ccccc4N)cc3C2=O)cc1
InChIKey: ASRBIWVKFPDEPY-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): O=C(/C=C/c1c(F)cccc1F)Nc1ccc2[nH]ccc2c1
InChIKey: NPFSIVGHOJBVDX-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccsc4)cc13)CCCC2
InChIKey: BAZNFIZSHOCMMY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 280.4, ALogP 4.42, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
InChIKey: QXYRGBPWPCPCOL-CFMCSPIPSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 347.42, ALogP 1.36, HBA 4, HBD 5, PSA 114.45, QED 0.28
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cncc(OC)c4)CC3)C2)C1
InChIKey: RPYZUTVAIAMGGY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Modulatory activity at M1 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 469.56, ALogP 3.42, HBA 7, HBD 0, PSA 71.03, QED 0.66
Compound (SMILES): Clc1ccc(Cl)c(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c1
InChIKey: VWLARPQJDBXNHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.7, ALogP 4.98, HBA 7, HBD 0, PSA 69.61, QED 0.39
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4C[C@H](OC)C4)ccc3OC)c12
InChIKey: XTOCTCIKCKBZSK-FKBYEOEOSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 518.66, ALogP 4.06, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): CC1CC(N2CCC(c3cnc(Nc4cccc(C(F)(F)F)c4)nc3N[C@H]3CC[C@H](O)CC3)CC2)C1
InChIKey: KUXIDLRENHOCPC-WSPTXZBUSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 503.61, ALogP 5.93, HBA 6, HBD 3, PSA 73.31, QED 0.45
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(c2ccccc2)c2ccccc2)n1
InChIKey: XTQBQKUJZDYVFU-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.47, ALogP 4.03, HBA 5, HBD 2, PSA 75.6, QED 0.53
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccccc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: JHCJZLMIAGYZFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inverse agonist potency against human A2A adenosine receptor expressed in CHO cells by cyclic AMP assay
Measurement: IC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 421.53, ALogP 3.16, HBA 9, HBD 2, PSA 96.34, QED 0.49
Compound (SMILES): CCc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: CPOSHNIQLNIWKX-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.32, ALogP 5.39, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(N[C@@H](C)c3ccccc3)cc2C)n1
InChIKey: YGVOHYORZRNUGE-ZDUSSCGKSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCO)nc2N1C(C)C
InChIKey: CUCSWFUTPDSNPZ-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.61, ALogP 2.45, HBA 9, HBD 2, PSA 97.3, QED 0.57
Compound (SMILES): CCOC(=O)c1noc2c1C[C@@]1(C)[C@@H](CC[C@]3(C)[C@@H]1CC=C1[C@@H]4CC(C)(C)CC[C@]4(C(=O)OCc4ccccc4)CC[C@]13C)[C@]2(C)COC(=O)CCC(=O)N1CCOCC1
InChIKey: CNDQUTRROVUJEL-WGUFGIACSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) using ATP as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 827.07, ALogP 8.57, HBA 10, HBD 0, PSA 134.47, QED 0.13
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: FMCAPRLJZWYEMO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.43, ALogP 7.66, HBA 4, HBD 1, PSA 64.36, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1)CN2c1ccccc1
InChIKey: ZOSRCADUSAAUGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 2473 nM (pChEMBL 5.610000133514404)
Descriptors: MW 480.57, ALogP 3.38, HBA 6, HBD 2, PSA 102.42, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GJFMBUUKNHBDOX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.42, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cc(C(=O)O)ccn1
InChIKey: OWLCHPACBLNFOA-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 397.8, ALogP 1.08, HBA 6, HBD 3, PSA 142.53, QED 0.62
Compound (SMILES): COc1ccc(C2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: NZEMEFMAMFVJBW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.42, ALogP 4.18, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\Sc3cc(C(=O)Nc4ccccc4N)ccc3C2=O)cc1
InChIKey: HJDHLGLQDXNIJR-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): Cc1cc(CN2CCN(c3ccccc3C(F)(F)F)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MHUXGGYHJQVASJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.46, ALogP 5.01, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N(CC)CC)c[nH]3)s2)C2CC2)cn1
InChIKey: ZHGYRNQODMMHDL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.58, ALogP 3.24, HBA 7, HBD 2, PSA 113.14, QED 0.47
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cnn(-c2ccncc2)c1
InChIKey: KYQBEVVZKXTVQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.61, ALogP 3.85, HBA 12, HBD 1, PSA 142.6, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C1=O
InChIKey: PZFSITQWWAXSIU-BEKPXGFUSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of pERK in human ASPC1 cells by AlphaScreen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1219.93
Compound (SMILES): COc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: JWHGTXDFUMSLDX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 4.28, HBA 7, HBD 1, PSA 72.4, QED 0.52
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C3CC3)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: ZKSNEIATQWBELI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 389.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 621.72, ALogP 5.6, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: QKWYDAQMKOTWBJ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.71, ALogP 3.63, HBA 9, HBD 2, PSA 97.3, QED 0.44
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C#N)ccc1Br
InChIKey: TWDSMIGLXZUOAN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 using PDHKtide and Mn2+ as substrates pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.67, ALogP 4.08, HBA 3, HBD 1, PSA 69.96, QED 0.87
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c2ccccc2)o1
InChIKey: JUQQXUXHZGFHPU-LJQANCHMSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 445.48, ALogP 3.54, HBA 7, HBD 3, PSA 111.88, QED 0.29
Compound (SMILES): CC(C)c1cccc(OCc2cccc3ccccc23)c(=O)c1
InChIKey: QVUCFEFCUSZQBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.39, ALogP 4.9, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: KWOQGIRGWSNHLS-WQICJITCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to Cathepsin B (unknown origin) assessed as inhibition constant by Morrison equation based analysis
Measurement: Ki = 40.13 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.5, ALogP 3.16, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCCCCC(=O)N2
InChIKey: HQPMYWQAMANVHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 541.7, ALogP 5.75, HBA 8, HBD 2, PSA 87.55, QED 0.33