lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnn2c1-c1ccc(C(O)C(F)(F)F)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: IENHPOBVKKOOQK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 408.81, ALogP 4.65, HBA 5, HBD 1, PSA 54.18, QED 0.67
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: YCNKUIFVRZSRNL-QZTJIDSGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of recombinant human CYP3A4 by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.35, ALogP 2.88, HBA 6, HBD 2, PSA 113.39, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: CMTAUAIINILRPR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.29, ALogP 4.18, HBA 4, HBD 0, PSA 39.42, QED 0.66
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: IRSPKLHDNRKDAA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 232.35, ALogP 3.22, HBA 3, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1
InChIKey: ZOQPXTUPEZCAGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.39, ALogP 4.36, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MZNLOHVZBNMFKU-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 57.46 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.62, ALogP 3.63, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)c(Br)cn(Cc2ccc(F)cc2)c1=O
InChIKey: ASMJTPOFWQZVFN-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.41, ALogP 5.92, HBA 3, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3nn[nH]n3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: QDOKVLKQKZPGPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.83, ALogP 3.24, HBA 7, HBD 1, PSA 88.41, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.91, ALogP 1.84, HBA 5, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: RJDMKEUKPUTKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 359.23, ALogP 2.57, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCC1)C(=O)O
InChIKey: RKVSHHVBUFXVQV-YUMQZZPRSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 231.25, ALogP 0.06, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: CVFBZTABCOVCDI-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 2.63, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
InChIKey: ZDOBSAPHUUUOHX-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Biochemical assay: measurement of LPA (rat)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 527.43, ALogP 4.24, HBA 5, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YYNRJPQKRZAORR-IRXDYDNUSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.37, ALogP 2.27, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: UQSVESYMRYILGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from human 5-HT5A receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.57, ALogP 4.45, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)o1
InChIKey: IJHKEJHAJRUZLT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: HPOYDHZZGCZYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccn3)cc2)[C@H]1NC(C)=O
InChIKey: JBRWNWAJIMOBAB-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 360.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.54, ALogP 2.82, HBA 6, HBD 3, PSA 105.48, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: ORZXORNJEQILRH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 614.94, ALogP 7.12, HBA 7, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: XLFKECRRMPOAQS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1919.11 nM (pChEMBL 5.71999979019165)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CN1CCCCC(C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: FCCLWZIWIOWYDS-XIAJTGEISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.58, ALogP 3.42, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccccc1
InChIKey: WCLMFPHUQXVXGR-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 208.26, ALogP 2.06, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)s1
InChIKey: NRGDYMQEWRNYAO-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCCC1)C(=O)O
InChIKey: FKSWJLRIKQYTFH-IUCAKERBSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 245.27, ALogP 0.45, HBA 4, HBD 3, PSA 109.85, QED 0.63
Compound (SMILES): CC(COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CN(C)CCNC(=O)[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-FPOVZHCZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)cc1
InChIKey: VKOFOXNLTIKFHE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of PI4K3A (unknown origin) using PI:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 163.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ZWKOTPCHSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of TRPC3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)CC2
InChIKey: FKTRRXZUNCKQOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 276.34, ALogP 3.41, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): Cc1ccc(C#CCN)cn1.Cl.Cl
InChIKey: XSOLMLPFLBXDME-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 146.19, ALogP 0.7, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): Cc1c(Br)cn(Cc2ccc(F)cc2)c(=O)c1C(=O)NC1CCCCCC1
InChIKey: GBQCNXBVFXUOFL-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cells using 2-OG as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by liquid scintillation spectroscopic method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 435.34, ALogP 4.56, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)s1
InChIKey: PBTTXCSQTZVTDM-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.35, ALogP 2.73, HBA 5, HBD 1, PSA 64.69, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Br)cc1Br
InChIKey: NJWAUKHMSHZTLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359, ALogP 1.56, HBA 3, HBD 2, PSA 97.46, QED 0.84
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JUGZPBNQEQTHMX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.73, ALogP 1.87, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: CMTAUAIINILRPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.29, ALogP 4.18, HBA 4, HBD 0, PSA 39.42, QED 0.66
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: IRSPKLHDNRKDAA-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 232.35, ALogP 3.22, HBA 3, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MZNLOHVZBNMFKU-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 20.74 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.62, ALogP 3.63, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3nn[nH]n3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: QDOKVLKQKZPGPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 378.83, ALogP 3.24, HBA 7, HBD 1, PSA 88.41, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 389.91, ALogP 1.84, HBA 5, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: RJDMKEUKPUTKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.23, ALogP 2.57, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CCCC1)C(=O)O
InChIKey: RKVSHHVBUFXVQV-YUMQZZPRSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 231.25, ALogP 0.06, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: CVFBZTABCOVCDI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full-length C-terminal GST-tagged HDAC3 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.48, ALogP 2.63, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
InChIKey: ZDOBSAPHUUUOHX-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Whole blood assay: measurement of LPA (human)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 527.43, ALogP 4.24, HBA 5, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YYNRJPQKRZAORR-IRXDYDNUSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.37, ALogP 2.27, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: UQSVESYMRYILGP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1A receptor after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3494 nM (pChEMBL 5.460000038146973)
Descriptors: MW 419.57, ALogP 4.45, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)o1
InChIKey: IJHKEJHAJRUZLT-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: HPOYDHZZGCZYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccn3)cc2)[C@H]1NC(C)=O
InChIKey: JBRWNWAJIMOBAB-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 592.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 440.54, ALogP 2.82, HBA 6, HBD 3, PSA 105.48, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: ORZXORNJEQILRH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 614.94, ALogP 7.12, HBA 7, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): Cl.Clc1ccc(CCCOCCCN2CCCCC2)cc1
InChIKey: XLFKECRRMPOAQS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 7.014 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.85, ALogP 4.17, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccccc1
InChIKey: WCLMFPHUQXVXGR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 208.26, ALogP 2.06, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)s1
InChIKey: NRGDYMQEWRNYAO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 267.36, ALogP 3.33, HBA 4, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): CC(COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1
InChIKey: AUMJXOXUSGIUCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 339.37, ALogP 3.82, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): CN(C)CCNC(=O)[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-FPOVZHCZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)cc1
InChIKey: VKOFOXNLTIKFHE-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3B (unknown origin) using PI:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ZWKOTPCHSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN4
Assay: Inhibition of TRPC4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)CC2
InChIKey: FKTRRXZUNCKQOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 276.34, ALogP 3.41, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): Cc1ccc(C#CCN)cn1.Cl.Cl
InChIKey: XSOLMLPFLBXDME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 146.19, ALogP 0.7, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): Cl.Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cncnc2)s1
InChIKey: PBTTXCSQTZVTDM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 268.35, ALogP 2.73, HBA 5, HBD 1, PSA 64.69, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Br)cc1Br
InChIKey: NJWAUKHMSHZTLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359, ALogP 1.56, HBA 3, HBD 2, PSA 97.46, QED 0.84
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: CMTAUAIINILRPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 339.29, ALogP 4.18, HBA 4, HBD 0, PSA 39.42, QED 0.66
Compound (SMILES): CCCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: IRSPKLHDNRKDAA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 232.35, ALogP 3.22, HBA 3, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MZNLOHVZBNMFKU-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 40.46 nM (pChEMBL 7.389999866485596)
Descriptors: MW 457.62, ALogP 3.63, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain by isothermal titration calorimetry
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.91, ALogP 1.84, HBA 5, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: RJDMKEUKPUTKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 359.23, ALogP 2.57, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: CVFBZTABCOVCDI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full-length C-terminal GST-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 2.63, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
InChIKey: ZDOBSAPHUUUOHX-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Whole blood assay: measurement of LPA (rat)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 527.43, ALogP 4.24, HBA 5, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: UQSVESYMRYILGP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1B receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 419.57, ALogP 4.45, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): Cl.Cl.Cl.NCc1ccc(-c2cnccc2-c2cccnc2)o1
InChIKey: IJHKEJHAJRUZLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.29, ALogP 2.86, HBA 4, HBD 1, PSA 64.94, QED 0.78
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: HPOYDHZZGCZYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccn3)cc2)[C@H]1NC(C)=O
InChIKey: JBRWNWAJIMOBAB-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 9123.33 nM (pChEMBL 5.039999961853027)
Descriptors: MW 440.54, ALogP 2.82, HBA 6, HBD 3, PSA 105.48, QED 0.52
Compound (SMILES): CN(C)CCNC(=O)[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-FPOVZHCZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ZWKOTPCHSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Br)cc1Br
InChIKey: NJWAUKHMSHZTLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359, ALogP 1.56, HBA 3, HBD 2, PSA 97.46, QED 0.84
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F
InChIKey: CMTAUAIINILRPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 339.29, ALogP 4.18, HBA 4, HBD 0, PSA 39.42, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MZNLOHVZBNMFKU-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: C4LRQ6
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 10028.33 nM (pChEMBL 5)
Descriptors: MW 457.62, ALogP 3.63, HBA 5, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.91, ALogP 1.84, HBA 5, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: RJDMKEUKPUTKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.23, ALogP 2.57, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: CVFBZTABCOVCDI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full-length HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 445.48, ALogP 2.63, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1F)CC12CC3CC(CC(C3)C1)C2
InChIKey: IGZQZELTOHAHNW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.45, ALogP 3.59, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
InChIKey: ZDOBSAPHUUUOHX-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Affinity On-target Cellular interaction: (Inhibition of Autotaxin, whole blood assay) EUB0000318b ENPP2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 527.43, ALogP 4.24, HBA 5, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: UQSVESYMRYILGP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1D receptor after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1767 nM (pChEMBL 5.75)
Descriptors: MW 419.57, ALogP 4.45, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: HPOYDHZZGCZYRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccn3)cc2)[C@H]1NC(C)=O
InChIKey: JBRWNWAJIMOBAB-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: C4LRQ6
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 46686.67 nM (pChEMBL 4.329999923706055)
Descriptors: MW 440.54, ALogP 2.82, HBA 6, HBD 3, PSA 105.48, QED 0.52
Compound (SMILES): CN(C)CCNC(=O)[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: KXYMOVSEAHKZNO-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu1-opioid receptor (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.49, ALogP 2.28, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ZWKOTPCHSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of TRPC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Br)cc1Br
InChIKey: NJWAUKHMSHZTLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359, ALogP 1.56, HBA 3, HBD 2, PSA 97.46, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NC2CCCCC2)cc1Cl
InChIKey: QVLTZDXCCQBDLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 389.91, ALogP 1.84, HBA 5, HBD 4, PSA 121.52, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: RJDMKEUKPUTKRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 359.23, ALogP 2.57, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): O=C(NO)c1ccc(CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: CVFBZTABCOVCDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full-length HDAC1 (1 to 482 residues) expressed in baculovirus using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.48, ALogP 2.63, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]nnc2c1
InChIKey: ZDOBSAPHUUUOHX-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Affinity Biochemical interaction: (Biochemical assay (LPA measurement)) EUB0000318b ENPP2
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 527.43, ALogP 4.24, HBA 5, HBD 2, PSA 100.21, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2ccc(N3CCN(C4CCCC4)CC3)cc2C1
InChIKey: UQSVESYMRYILGP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-Rauwolscine from human adrenergic alpha2A receptor expressed in stable MDCK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.57, ALogP 4.45, HBA 4, HBD 0, PSA 36.02, QED 0.73