lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc2ccc(Cl)cc2c(=O)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1)Nc1ccccc1
InChIKey: ATAJWCLYHDNVQV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 629.52, ALogP 6.36, HBA 7, HBD 2, PSA 110.16, QED 0.15
Compound (SMILES): O=C(CN1C(=O)Cc2ccc(-c3ccccc3)cc21)NC1(C(=O)O)CCCCC1
InChIKey: RBXBQDLIWWADJM-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) assessed as cleavage of YTAFTIPSI
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 392.46, ALogP 3.15, HBA 3, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C5CC5)C(=O)N4)c3)CC2)c(C)n1
InChIKey: HDYXYCYAIBEKBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 459.55, ALogP 2.32, HBA 7, HBD 2, PSA 95.39, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccccc3Br)no2)cc1O
InChIKey: KWAXSPKXKCEYCY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 4058 nM (pChEMBL 5.389999866485596)
Descriptors: MW 418.2, ALogP 2.69, HBA 6, HBD 3, PSA 125.55, QED 0.58
Compound (SMILES): O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: MZUITMRCFCHVCR-CYNYTXSZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 453.55, ALogP 4.99, HBA 3, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): COc1ccc(C)cc1C(=O)NCc1cnn2ccccc12
InChIKey: YYTBQVSDEVJWNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 295.34, ALogP 2.58, HBA 4, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1cc(Cl)cc(C)c1OCCCc1c2n(c3c(-c4c(C)nn(C)c4C)c(Cl)ccc13)CCCN(c1cn(C)c3ccc(C(=O)O)cc13)C2=O
InChIKey: ZAEIJUJDXQUHDQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant by TR-FRET assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5c(c4)CCO5)cc3)sc3c2CCOC3)cc1
InChIKey: OCBPJQOTFZWNDP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 700.85 nM (pChEMBL 6.150000095367432)
Descriptors: MW 525.63, ALogP 5.64, HBA 5, HBD 2, PSA 84.86, QED 0.33
Compound (SMILES): CCn1c(N[C@H]2C[C@@H](NC(=O)c3ccc(OC)cc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: DHQYARJOQITYSO-GASCZTMLSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 416.91, ALogP 3.18, HBA 6, HBD 2, PSA 85.25, QED 0.72
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: HSOJWWJCUBFTQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 526.68, ALogP 3.91, HBA 8, HBD 3, PSA 135.72, QED 0.44
Compound (SMILES): Oc1cccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)c1
InChIKey: PXLGIRMWBZGNPV-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 22010 nM (pChEMBL 4.659999847412109)
Descriptors: MW 372.45, ALogP 4.41, HBA 4, HBD 3, PSA 69.54, QED 0.22
Compound (SMILES): Fc1cccc(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c1
InChIKey: DHMWKJBQIOFPFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 413.97, ALogP 6.57, HBA 3, HBD 2, PSA 36.95, QED 0.33
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3ccc(F)cc3)n2n1
InChIKey: HJEIKGYAPUWEMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 378.38, ALogP 4.16, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): O=C(O)c1cccc2nc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)cn12
InChIKey: RMIWMNGBIVAOCH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 520.37, ALogP 7.12, HBA 6, HBD 1, PSA 89.86, QED 0.25
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(c3)CCNC4=O)n2)CC1
InChIKey: LKIZNAHDTDBORF-IYARVYRRSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Binding affinity to CDK9 in HEK293T cells by split luciferase complementation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.51, ALogP 2.39, HBA 6, HBD 3, PSA 88.17, QED 0.62
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc2c(c(N3CCOCC3c3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)n1)CCC2
InChIKey: KAGKTAIROTXTRW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 605.67, ALogP 6.35, HBA 9, HBD 0, PSA 91.08, QED 0.24
Compound (SMILES): C=C1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)[C@]2(C)CSC(=N2)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](C)NC(=O)/C(=C\C(C)C)COC(=O)c2csc(n2)[C@H](C(C)C)N(C)C(=O)[C@H](COC)NC1=O
InChIKey: YRDRGFIMQLUSGJ-MZVQRIIUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of HCov-229E 3CLpro by FRET assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 958.27, ALogP 4.62, HBA 16, HBD 4, PSA 222.74, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN1CCc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3C1C2
InChIKey: ONLKAFXXIKOHLK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 527.54, ALogP 5.58, HBA 5, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1ccc(C(F)(F)F)c(C#N)c1)C1CC1
InChIKey: IRYGXVNHZVDKPF-OAQYLSRUSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.41, ALogP 3.61, HBA 6, HBD 1, PSA 83.84, QED 0.69
Compound (SMILES): C#Cc1ccc(OCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(C)c23)cc1C=O
InChIKey: BHJBPZDCAJAWQH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 611.7, ALogP 7.12, HBA 7, HBD 1, PSA 95.58, QED 0.1
Compound (SMILES): COc1ccc2nccc(C(O)CC3CCC(NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RCLQISQKEHCDJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.39, ALogP 5.45, HBA 5, HBD 2, PSA 67.27, QED 0.42
Compound (SMILES): O=C(N[C@@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-MOSBNWHCSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c([N+](=O)[O-])cccc12
InChIKey: DHHGYJRESXDLIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.24, ALogP 3.52, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCN(C(=O)CCCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: FXJKQBOGMJYUSB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.203 nM (pChEMBL 9.6899995803833)
Descriptors: MW 919.06, ALogP 4.64, HBA 15, HBD 2, PSA 201.71, QED 0.1
Compound (SMILES): Cc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: DXNQTHABJFXIGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 16.51 nM (pChEMBL 7.78000020980835)
Descriptors: MW 483.58, ALogP 3.63, HBA 8, HBD 2, PSA 111.19, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3[S+]([O-])C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: KSGBBGDWCDUATB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 620.61, ALogP 5.92, HBA 9, HBD 3, PSA 117.71, QED 0.16
Compound (SMILES): CC1(CN)CCN(c2nc3ccc(Sc4cccc(N)c4Cl)nc3s2)CC1
InChIKey: OVUFAOJBSGABNH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 300.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.01, ALogP 4.64, HBA 7, HBD 2, PSA 81.06, QED 0.6
Compound (SMILES): O=C1COc2ccc(-c3cnc4cnccn34)nc2N1Cc1ccccc1
InChIKey: FZMBPFVRXNTJGX-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.37, ALogP 2.72, HBA 6, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4F)c3)c(=O)c2c1
InChIKey: QXNJJTROYDAJBX-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.39, ALogP 3.94, HBA 9, HBD 1, PSA 158.34, QED 0.2
Compound (SMILES): C=C(C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)C(F)(F)F
InChIKey: AWIYVDWADHSPLR-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.26, ALogP 2.55, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCC3(CCC3)CC2)c(C(F)(F)F)c1)c1ccc(CN2C[C@@H]3C[C@H]2CO3)nc1
InChIKey: HNGRBBJCCGLPRH-VXKWHMMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.57, ALogP 5.1, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CCC)c1O
InChIKey: OYYOFFKNVLWIQU-JTGIGXABSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.61, ALogP 6.16, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: USCVWGPVUXDUOT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.43, ALogP 4.98, HBA 4, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): Cc1ccc(NC[C@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: AILOXOSJVHWTBC-DENIHFKCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.55, ALogP 5.19, HBA 3, HBD 3, PSA 53.16, QED 0.53
Compound (SMILES): COC(=O)c1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: ILUSLMFKTMQVSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 407.51, ALogP 2.96, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCCC3=O)cc1OC
InChIKey: DYPUOTCHPNJERO-UHFFFAOYSA-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 assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 299.33, ALogP 2.76, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc[nH]1
InChIKey: CEDYFJZJNIVBJC-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.37, ALogP 4.36, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CNC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: HEOKJVUWOBSOSB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 539.08, ALogP 5.75, HBA 7, HBD 3, PSA 83.87, QED 0.24
Compound (SMILES): CCOC(=O)CCCn1cnc2c(OCc3cccc(OC)c3)nc(N)nc21
InChIKey: GGLGEORQLUBLKN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 19052.6 nM (pChEMBL 4.71999979019165)
Descriptors: MW 385.42, ALogP 2.34, HBA 9, HBD 1, PSA 114.38, QED 0.56
Compound (SMILES): COc1ccc2c(c1CN)CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O
InChIKey: VDPZJCVJFARIAG-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length recombinant human HPK1 (1 to 182 residues) extracted from baculovirus infected Sf21 cells using phospho-acceptor peptide as substrate incubated for 15 mins in presence of ATP by fluorescence based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 446.43, ALogP 3.48, HBA 7, HBD 1, PSA 99.16, QED 0.62
Compound (SMILES): COc1cc(-c2ccc(CNC(=O)c3cn(C)c4ccccc34)nc2)cc(OC)c1OC
InChIKey: HHIWATXLLOEBAI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to CM5 sensor chip-immobilized human P-gp assessed as dissociation constant by SPR analysis
Measurement: Kd = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.49, ALogP 4.2, HBA 6, HBD 1, PSA 74.61, QED 0.47
Compound (SMILES): C1=Cc2ccccc2C(N2CCCCC2)c2ccccc21.Cl
InChIKey: ZUGLWHRBZSBUJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using measured by Ellman's method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 275.4, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: QBXFJFXCMHVPEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.56, ALogP 3.35, HBA 6, HBD 0, PSA 71.33, QED 0.63
Compound (SMILES): CC(C)N1CCC(Nc2ncc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: UEXIGTLAFDRBTP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 446.56, ALogP 4.4, HBA 7, HBD 3, PSA 105.4, QED 0.47
Compound (SMILES): CCCNNC(=O)CCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: GZWSDASEAKPFPR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rate at 1 uM by HTRF assay relative to control
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 474.65, ALogP 5.41, HBA 5, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: MKIWPRSCQBOGAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17010 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.29, ALogP 3.44, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: LBRHQNIJINIXJA-RWCBSEKZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1713.1
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3ccc(C(=O)O)cc3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: LNZIVKDZIOJMRW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.5, ALogP 4.04, HBA 7, HBD 2, PSA 111.15, QED 0.39
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: CUIMAUYVGDAQTB-BGEYZXCQSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.57, ALogP 5.4, HBA 4, HBD 0, PSA 50.5, QED 0.62
Compound (SMILES): COc1ccc(C2CCOC3(CCN(Cc4ccccc4)CC3)C2)cc1
InChIKey: HQTUDLJBKVDORI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 351.49, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CC(N(C)C)C1
InChIKey: QIUYUGLREYNZCG-MCZWQBSQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 151.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 592.75, ALogP 4.97, HBA 7, HBD 3, PSA 116.63, QED 0.28
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: JMWXHUQNAHWMSJ-FQEVSTJZSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 450.56, ALogP 3.85, HBA 5, HBD 3, PSA 100.19, QED 0.41
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccc(C(F)(F)F)cc3)nn2)(Cc2cn(CCC#N)c3ccccc23)C(=O)O1
InChIKey: QRBKURZQFFOTAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 13870 nM (pChEMBL 4.860000133514404)
Descriptors: MW 551.53, ALogP 4.76, HBA 9, HBD 0, PSA 112.03, QED 0.24
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCC(CCNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: RJPLTANLNLUKFN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 663.78, ALogP 5.49, HBA 10, HBD 2, PSA 144.33, QED 0.21
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1c2ccccc2nc2ccccc12
InChIKey: VCJXXLSLTQECTC-WYMPLXKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.34, ALogP 6.02, HBA 3, HBD 2, PSA 49.31, QED 0.18
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccccc1Cl.O=C(O)C(=O)O
InChIKey: PARJCVZXZSPSPV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 333.82, ALogP 4.14, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): Cn1cc(-c2cnc(C(=O)NCC(=O)O)nc2)nn1
InChIKey: SBLJDFHMPQMLLZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 262.23, ALogP -0.91, HBA 7, HBD 2, PSA 122.89, QED 0.73
Compound (SMILES): CCc1cc(Nc2ccc(Cl)cc2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: MSBHHIBPILDGSD-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 905.34 nM (pChEMBL 6.039999961853027)
Descriptors: MW 465, ALogP 5.76, HBA 6, HBD 2, PSA 73.39, QED 0.48
Compound (SMILES): C=CC[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: GOBXFVIKNYPEAP-BHVANESWSA-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 794.82, ALogP 6.82, HBA 9, HBD 7, PSA 236.05, QED 0.05
Compound (SMILES): c1csc(C2CNCO2)c1
InChIKey: ZEKCIGUKWWCEBM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 6405 nM (pChEMBL 5.190000057220459)
Descriptors: MW 155.22, ALogP 1.37, HBA 3, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(N3CCN(C(=O)C4CCCC4)CC3)ccc21
InChIKey: ZFFLWRVBLAUCFD-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 europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 496.68, ALogP 3.65, HBA 4, HBD 0, PSA 64.17, QED 0.61
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccc(N3CCOCC3)nc2)cc(-c2cnn(C)c2)c1
InChIKey: PVWNMDYWGYTAKO-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 568.72, ALogP 4.73, HBA 8, HBD 1, PSA 84.75, QED 0.3
Compound (SMILES): C=CC(=O)Nc1c(F)cc(-c2ccc3nc(CC(=O)Nc4cc(C5CC5)[nH]n4)cn3n2)cc1F
InChIKey: ASAWXCUQBWKFCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 118.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.45, ALogP 3.58, HBA 6, HBD 3, PSA 117.07, QED 0.36
Compound (SMILES): CN(C)C(=O)CC[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: CRXARDSVGPBWKL-PMACEKPBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 565.69, ALogP 1.46, HBA 7, HBD 5, PSA 180.16, QED 0.13
Compound (SMILES): CCn1nc(-c2cnc(N)c(OC(F)F)c2)c2ccn([C@@H]3CCC(F)(F)C[C@@H]3OC)c(=O)c21
InChIKey: CRPLYULVRFEDKV-HIFRSBDPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.44, ALogP 3.84, HBA 8, HBD 1, PSA 97.19, QED 0.55
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)CN(S(N)(=O)=O)CC3)n1
InChIKey: UDKCNOAXOKHJDM-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.56, ALogP 3.73, HBA 7, HBD 2, PSA 134.23, QED 0.52
Compound (SMILES): Cc1scc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)c1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: GZJYVPDHAGOTBV-XQMNMJJSSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1544.72
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(C(N)=O)c1C
InChIKey: HRPSGRQIPAVBOT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition measured upto 60 mins by absorbance based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.57, ALogP 4.8, HBA 6, HBD 2, PSA 98.49, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: NFAYVGBJYKNDKE-HSZRJFAPSA-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 605.77, ALogP 3.92, HBA 11, HBD 1, PSA 119.92, QED 0.4
Compound (SMILES): COc1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: YLHAMSWWZJWFQE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.75, ALogP 4.08, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccnc(Oc4ccccc4Cl)c3)ccc21
InChIKey: RWSNCYQIKGZQAK-UHFFFAOYSA-N
Target: Ribosome biogenesis protein WDR12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZL7
Assay: Binding affinity to WDR12 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.94, ALogP 3.91, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIKey: ZEDCZMOBCNMHMV-NVQRDWNXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV nsp14
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 493.93, ALogP 0.26, HBA 11, HBD 3, PSA 180.48, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IWFOJKNRJMZVKO-RSFKBIFASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 759.53, ALogP 5.86, HBA 10, HBD 4, PSA 146.8, QED 0.16
Compound (SMILES): CC(C)N1CN(C)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: MUJYPCUBAJOKTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.39, ALogP 1.15, HBA 6, HBD 2, PSA 94.88, QED 0.79
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CCO)c2)cc(-c2cnn(CCO)c2)c1
InChIKey: AETMQRRLAHSASA-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.67, ALogP 3.14, HBA 9, HBD 3, PSA 117.67, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Br)c4)C3)N3CCN=C23)cc1
InChIKey: OTTRHTDZIWULNP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 31.51 nM (pChEMBL 7.5)
Descriptors: MW 510.39, ALogP 2.74, HBA 6, HBD 2, PSA 88.48, QED 0.48
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)cc1/C=C/c1cccc(Br)c1
InChIKey: GFTVZUYMAREBBT-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 588.51, ALogP 5.27, HBA 9, HBD 1, PSA 88.41, QED 0.28
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NS(C)(=O)=O
InChIKey: ITALOWYCFIPJSE-GFCCVEGCSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.94, ALogP 3.52, HBA 8, HBD 2, PSA 128.1, QED 0.57
Compound (SMILES): COc1ccc(C2CC2)cc1-n1cc(NS(=O)(=O)c2ccccc2)nn1
InChIKey: JSCAJCBHIKCQJK-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.43, ALogP 2.95, HBA 6, HBD 1, PSA 86.11, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cn1
InChIKey: PPPWRWPWPVDVQS-FQEVSTJZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 520.9, ALogP 4.11, HBA 5, HBD 4, PSA 120.42, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)c(N)c(F)c(F)c4Cl)c(Cl)cc23)CC1
InChIKey: LTNRXTXKLLNURB-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 672.95, ALogP 6.41, HBA 8, HBD 1, PSA 121.14, QED 0.11
Compound (SMILES): O=C(O)CCCOc1c(O)ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc12
InChIKey: BIASOBWBHVZVHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.42, ALogP 5.44, HBA 6, HBD 2, PSA 98.36, QED 0.38
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NCCO)n1
InChIKey: XYFMJRJGMZARFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.52, ALogP 1.96, HBA 8, HBD 3, PSA 129.45, QED 0.49
Compound (SMILES): Nc1nc(OCc2cccs2)c2nc[nH]c2n1
InChIKey: WDUFMAVWDXZOMA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 7145.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 247.28, ALogP 1.58, HBA 6, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1
InChIKey: QVQGXULNTLKXOT-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.63, ALogP 6.17, HBA 5, HBD 3, PSA 82.03, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)SOS(N)(=O)=O)cc1
InChIKey: WILAFWLFORTPRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human CA VB-catalysed CO2 hydration activity assessed as inhibition constant pre-incubated for 15 mins by stopped-flow instrument method
Measurement: Ki = 462.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 262.31, ALogP 1.4, HBA 5, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCOCC3)C[C@@H]2C1
InChIKey: USZWIHLKWIQQRF-FNLKRUPLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 405.55, ALogP 3.67, HBA 6, HBD 0, PSA 48.11, QED 0.67
Compound (SMILES): CC[C@H](c1cn(-c2ccc(C(=O)OC)cc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: WQHWXGCEKKRZRH-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): CC(C)(O)c1csc(S(=O)(=O)NC(=O)Nc2c(-c3ccc([N+](=O)[O-])cc3)ccc3c2CCC3)c1
InChIKey: JRJIAHCKLWXPTR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.59, ALogP 4.55, HBA 7, HBD 3, PSA 138.64, QED 0.33
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: ADLBOSLAWNVKDS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.68, ALogP 3.53, HBA 7, HBD 3, PSA 127.76, QED 0.33
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6cnco6)CC5)C4)ccc23)c1
InChIKey: UPDDHJGPQYJFMP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 689.28, ALogP 5.47, HBA 8, HBD 3, PSA 127.65, QED 0.19
Compound (SMILES): CCCCNC(=O)C(c1ccc2cn[nH]c2c1)N(CC(C)CC)C(=O)Cn1cc(-c2cc(C)ccc2C)nn1
InChIKey: QTDGESBRABCOOV-UHFFFAOYSA-N
Target: BAG family molecular chaperone regulator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95817
Assay: Binding affinity to full length recombinant human BAG3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.69, ALogP 4.97, HBA 6, HBD 2, PSA 108.8, QED 0.25
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(N3CCOCC3)cc12)c1cccnc1
InChIKey: IXTZHPRXOYKKRP-XCVCLJGOSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of human HK2 transfected in Escherichia coli BL21 (DE) incubated for 10 mins
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 518.55, ALogP 3.91, HBA 9, HBD 0, PSA 124.64, QED 0.16
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(S(C)(=O)=O)c4)n3)cc21
InChIKey: YTOJWSXRLGOHTQ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 422.51, ALogP 3.31, HBA 6, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC(c5cccc6c5OCC6)CC4)n3-2)OCCO1
InChIKey: ZKZWLFGTTIDVFP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 478.98, ALogP 4.08, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](CNS(C)(=O)=O)c1ccc(Cl)cc1
InChIKey: SDMOLAQRFHFFJK-QIJUGHKUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 (unknown origin) by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.01, ALogP 3.41, HBA 5, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: VQGIWZRZBCJEEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 181.9 nM (pChEMBL 6.739999771118164)
Descriptors: MW 367.37, ALogP 4.51, HBA 4, HBD 0, PSA 30.93, QED 0.75
Compound (SMILES): COC1CCN(Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4cn[nH]c(=O)c34)ccc2C2CCOCC2)C1
InChIKey: ZJSHKXKJODJBPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 569.64, ALogP 4.63, HBA 9, HBD 2, PSA 109.67, QED 0.29
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)cc(-c3cc(CC=C)ccc3O)c2O[C@@H]2C[C@@H](C(C)C)C=C[C@]2(C)O)c1
InChIKey: MNWWVJBJRJRJBI-HTCQTMOXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 550.74, ALogP 8.35, HBA 4, HBD 3, PSA 69.92, QED 0.21
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(=O)N3CCCC(c4ccccc4)C3)cn2)c1
InChIKey: GKWBIKXTEODSBT-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 376.42, ALogP 2.99, HBA 5, HBD 1, PSA 88.32, QED 0.76