lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccnc(N4CCOCC4)c3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: BUZQLQAPFVMMQY-HJOCRKTISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.57, ALogP 3.35, HBA 8, HBD 3, PSA 118.29, QED 0.42
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(C2=CCOCC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: GNSHQIFUTUYDDJ-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.49, ALogP 4.54, HBA 6, HBD 0, PSA 73.14, QED 0.53
Compound (SMILES): CC(=O)N1C=Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIKey: FWUPOBWZOCAFFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 443.5, ALogP 3.96, HBA 6, HBD 1, PSA 70.59, QED 0.75
Compound (SMILES): CN(c1ncnc2[nH]c3cc(-c4ccccc4)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: FKNNNKOOCZSEHI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 5112 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.53, ALogP 4.59, HBA 5, HBD 1, PSA 71.84, QED 0.52
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCCC3O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: AFZMZLHHVUIZBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 586, ALogP 6.72, HBA 6, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C(N5CCCC5)C(F)(F)F)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: LBECKOGLOGWBRZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 579.54, ALogP 5.2, HBA 6, HBD 0, PSA 63.49, QED 0.38
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)c(OC)c1
InChIKey: KPMUSOQFDJSLDU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 407.49, ALogP 3.01, HBA 7, HBD 3, PSA 109.78, QED 0.3
Compound (SMILES): CCC(=O)N(CC1(N2CCN(C(CO)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: JCFNHEKNLJEKFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 520.6, ALogP 3.74, HBA 6, HBD 1, PSA 69.14, QED 0.57
Compound (SMILES): Cl.NC1=N[C@@]2(c3cccs3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIKey: WWZSBINBHKTCQF-HDWCWOBCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assay
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.43, ALogP 2.07, HBA 7, HBD 1, PSA 67.4, QED 0.91
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(F)ccc3o2)cc1
InChIKey: FYTPLJCHGCIWHT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 3.15, HBA 4, HBD 3, PSA 83.37, QED 0.44
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(O)C2)CN3)c1F
InChIKey: UHMMACJZVKJFLR-SFTDATJTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.9, ALogP 3.42, HBA 5, HBD 3, PSA 91.48, QED 0.65
Compound (SMILES): OCCCNc1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: NMUOPBMRTBMZGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 302.77, ALogP 3.07, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cnc[nH]1
InChIKey: SPUWCPMVVGFCLA-WNKABWIMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 436.51, ALogP 1.48, HBA 6, HBD 4, PSA 110.71, QED 0.58
Compound (SMILES): NCc1n[nH]c(=O)c2ccc(-c3cccnn3)cc12
InChIKey: OCALHEYWVDHKAT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 0.84, HBA 5, HBD 2, PSA 97.55, QED 0.7
Compound (SMILES): CCc1cc(N(C)C)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1.O=C(O)C(F)(F)F
InChIKey: YJQOVUSOIJWEKA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 439.52, ALogP 4.15, HBA 8, HBD 1, PSA 94.98, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2=O
InChIKey: NCHOEXFBJYYHOD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 555.72, ALogP 5.45, HBA 8, HBD 1, PSA 93.81, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: SBRYXJVVIAPQEF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 575.73, ALogP 5.8, HBA 6, HBD 2, PSA 94.64, QED 0.45
Compound (SMILES): COC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccc(F)cc4o3)=N[C@@H]2c2ccccc2Cl)c1
InChIKey: FCTJFJYSHYKOGX-JOCHJYFZSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 534.94, ALogP 4.83, HBA 9, HBD 3, PSA 130.74, QED 0.31
Compound (SMILES): CCCCCCCCSc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: AFZUGVIEBVWBSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 399.56, ALogP 6.4, HBA 3, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: LQLRSQUXALIZHJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.51, ALogP 4.77, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PGXCWMYOJILGFY-SVENNQHVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1506.78
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(-c4ccc(Br)cc4)c3n2)cn1)NO
InChIKey: ZEPNOKSTCPQGJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 484.36, ALogP 4.19, HBA 8, HBD 3, PSA 109.89, QED 0.19
Compound (SMILES): Cc1ccc2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: QMVQHFCXSBAHPD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 222.29, ALogP 3.9, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Cc1nnc2c(NCCCN3CCC(F)(F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: MMNMOVIEDRHEDO-ISJGIBHGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.66, ALogP 3.23, HBA 8, HBD 2, PSA 107.76, QED 0.42
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCC1C1CC1
InChIKey: LDGQECQCSDVZBV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.62, ALogP 3.9, HBA 5, HBD 1, PSA 78.67, QED 0.73
Compound (SMILES): CC(C)c1ccc(/N=N\c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1
InChIKey: UNSPUYCQJAYVEX-ZIADKAODSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 446.55, ALogP 7.09, HBA 5, HBD 1, PSA 80.48, QED 0.34
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCC(O)CC3)c(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: GDJVSRQIFDLGDM-CGDLVVIGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 609.78, ALogP 4.85, HBA 6, HBD 2, PSA 103.08, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ATGLTAWWBBIBGJ-YBXQHBQBSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to recombinant SARS-COV2 S-RBD incubated for 5 mins by microscale thermophoresis analysis
Measurement: Kd = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 2778.93
Compound (SMILES): OCCOCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: LFOXSTPPEXOYIT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of IDO2 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 485.27, ALogP 1.43, HBA 11, HBD 4, PSA 155.74, QED 0.11
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: WEPQJDKQHHQJDE-HXUWFJFHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 534.67, ALogP 2.46, HBA 10, HBD 3, PSA 108.29, QED 0.42
Compound (SMILES): COc1ccc(OC)c2c1NC13CN(C(=O)CO)CCC21Nc1c3ccc(Cl)c1Cl
InChIKey: OEXZPWWDMPKHNY-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.32, ALogP 3.18, HBA 6, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)NCC(=O)NC3CCCCC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: ZVXUAGLTBUQZTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 545.64, ALogP 4.11, HBA 7, HBD 3, PSA 131.54, QED 0.33
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cc([N+](=O)[O-])ccc1Cl)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: ZPBAYYLTKSQPGE-UDSSINMLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.89, ALogP 3.83, HBA 8, HBD 0, PSA 100.37, QED 0.28
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3ccsc3)cc2=O)CC1)c1ccccc1
InChIKey: CMXLTIZAZLIIAY-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 437.57, ALogP 3.52, HBA 6, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CCCCCCCCCSc1ncc(C(=O)O)c(=O)[nH]1
InChIKey: XCYIDOVEKZFAQM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human N-terminal His6-tagged KDM2A (M1 to P517 residues) expressed in insect cells using H3K36(Me2) as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by Alphascreen assay
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 298.41, ALogP 3.31, HBA 4, HBD 2, PSA 83.05, QED 0.39
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: GQTSZCILMYLHHC-WVQMWBIHSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 662.86, ALogP 4.57, HBA 6, HBD 4, PSA 153.36, QED 0.22
Compound (SMILES): Nc1ncnc2c(-c3cncc(COc4ccc5ccc(N6CCC6)nc5c4)c3)c[nH]c12
InChIKey: KALZQXWJRNGZQP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.48, ALogP 3.94, HBA 7, HBD 2, PSA 105.84, QED 0.44
Compound (SMILES): Cc1ccc2nc3c4ccccc4c(NCCCCCCC(=O)NO)nn3c(=O)c2c1
InChIKey: LPUWDBAPXOMBLU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 419.49, ALogP 3.57, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C(F)F)o2)cc1
InChIKey: JUZCRGOYQBKYMU-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.26, ALogP 3.43, HBA 3, HBD 2, PSA 71.34, QED 0.91
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Br)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: OCVHBTQRAKSBDE-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 565.36, ALogP 4.85, HBA 8, HBD 4, PSA 141.74, QED 0.27
Compound (SMILES): CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](C)CC1
InChIKey: IABNEMZFAGHVLK-UKMLZYKCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.49, ALogP 1.51, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nccs2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: MQTZNXMJQAAJDM-MUGJNUQGSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 621.77, ALogP -0.72, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): Nc1nc(SCc2ncc[nH]2)nc(-c2ccccc2)n1
InChIKey: XYPHNPGHZMKQGS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 284.35, ALogP 2.14, HBA 6, HBD 2, PSA 93.37, QED 0.71
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)CO4)ccc2F)N=C1N
InChIKey: VDFJROHWAHSCGE-NHCUHLMSSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 530.5, ALogP 2.96, HBA 8, HBD 2, PSA 132.97, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NC(COCc1cn(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nn1)C(=O)NCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: VCVPMJJSSIKMNU-WVLWANPTSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to human GST-tagged PARP-1 ART domain (788 to 1014 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 30 mins by microscale thermophoresis analysis
Measurement: Kd = 12080 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1562.21
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cc2cnc(-c3ccccc3)[nH]c2=O)CC1)c1ccccc1
InChIKey: HWGAMKPBIMCJSG-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.54, ALogP 3.53, HBA 4, HBD 2, PSA 86.29, QED 0.63
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cn[nH]c3)nc2n1C
InChIKey: LLGXZQPPWONZHF-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 337.39, ALogP 1.88, HBA 8, HBD 3, PSA 124.47, QED 0.67
Compound (SMILES): COC(=O)CCCNC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: SUAGSSCPAACYFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 227.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.35, ALogP 0.41, HBA 5, HBD 3, PSA 127.59, QED 0.52
Compound (SMILES): [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6CC(C)(N)C6)ncc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIKey: NRLQMZILGUDIAP-KRJDLQJASA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TLR8 by cell based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.63, ALogP 2.37, HBA 9, HBD 1, PSA 103.77, QED 0.57
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1Cl
InChIKey: ZGCJQUJPEBQTJO-VFNNOXKTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 20679 nM (pChEMBL 4.679999828338623)
Descriptors: MW 309.79, ALogP 3.06, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): C[C@H]1Cn2cnc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1ccc(F)c(C#N)c1
InChIKey: OZIBIXCYSAMOHV-WDEREUQCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.39, ALogP 3.01, HBA 5, HBD 2, PSA 103.05, QED 0.72
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(Cl)c1
InChIKey: DXPZZYLMEJOKPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.78, ALogP 2.96, HBA 7, HBD 2, PSA 111.86, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cccc(-c2ccc(N)nc2)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HICMTJPLOPENMK-LBPRGKRZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 86840 nM (pChEMBL 4.059999942779541)
Descriptors: MW 462.86, ALogP 4.76, HBA 4, HBD 3, PSA 97.11, QED 0.51
Compound (SMILES): CC(=O)OCC(=O)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: MFVZCSQUWYSGQH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 568.3, ALogP 6.22, HBA 5, HBD 1, PSA 71, QED 0.35
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: BDUMPWXYBZWXTO-VXUPGSCNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.39, ALogP -2.48, HBA 8, HBD 5, PSA 168.41, QED 0.38
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(C2=CC(=O)OC2)C3)ccc2c1COC2=O
InChIKey: WJLWVTZSDBXNKW-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK-293 cells by voltage clamp electrophysiology assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.47, ALogP 1.45, HBA 7, HBD 1, PSA 96.38, QED 0.73
Compound (SMILES): CCNc1ccc2ccc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: GNSMIXHZQZKXIM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 445.91, ALogP 4.61, HBA 8, HBD 2, PSA 103.77, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(-c2cn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)cc2-c2ccccc2)c1
InChIKey: BTGHWBBTFLLGND-RUZDIDTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 563.7, ALogP 5.69, HBA 5, HBD 2, PSA 91.64, QED 0.29
Compound (SMILES): CC(C)OC1CN(C(=O)NC2CCCCC3C=C(c4ccnc(Nc5cnn(C)c5)n4)C=CC32)C1
InChIKey: XXIOOQODOSHJLA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.61, ALogP 3.9, HBA 7, HBD 2, PSA 97.2, QED 0.66
Compound (SMILES): COC(=O)CNC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: INVFFBYTRZEAOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 287.3, ALogP -0.37, HBA 5, HBD 3, PSA 127.59, QED 0.65
Compound (SMILES): CCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
InChIKey: OQUMCVQSAWPKMT-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 612.66, ALogP 5.77, HBA 11, HBD 1, PSA 139.35, QED 0.21
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: HSQICHSQBZNXIC-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 421.82, ALogP 3.89, HBA 6, HBD 2, PSA 131.55, QED 0.46
Compound (SMILES): O=C(O)Cn1nc(Cc2nc3cc(Cl)c(OCC(F)F)cc3[nH]2)c2ccccc2c1=O
InChIKey: TWTNNHPLJUYSNI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 448.81, ALogP 3.25, HBA 6, HBD 2, PSA 110.1, QED 0.45
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: QIZADITWMZMFLB-MJZVOSTQSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin) assessed as chromogenic substrate hydrolysis using CS-31(02) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 643.1, ALogP 2.89, HBA 9, HBD 3, PSA 162.65, QED 0.21
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1
InChIKey: NFJBREDEMVGORP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibitory Activity Assay: The kinase activity was measured using QuickScout Screening Assist (trademark) MSA (commercially available kit manufactured by Carna Biosciences, Inc.) by mobility shift assay (MSA) method. The substrate of the kinase reaction was an FITC-labeled SRCtide peptide included in the kit. An assay buffer [20 mM HEPES, 0.01% Triton X-100 (trademark), 2 mM dithiothreitol, pH 7.51 was used and adjusted at 4 uM substrate, 20 mM MgCl2 and 120 um and 100 um ATP, which are ATP concentrations close to Km value of wild type and C481S mutant BTK respectively, to obtain a substrate mixture solution. The enzyme solution was also prepared by diluting the wild type or C481S mutant BTK to 0.28 nM using the assay buffer. The 10 mM solution of the test compound in DMSO was further diluted with DMSO to 10 levels of the concentration (0.00003 mM, 0.0001 mM, 0.0003 mM, 0.001 mM, 0.003 mM, 0.01 mM, 0.03 mM, 0.1 mM, 0.3 mM, 1 mM), each of which was subjected to a 25-fold dilution with the assay buffer to obtain the drug solutions (4% DMSO solutions). 5 uL of the drug solution or a control solution (4% DMSO-assay buffer), 5 uL of the substrate mixture solution, and 10 uL of the enzyme solution were mixed in the wells of a polypropylene 384-well plate and allowed to react at room temperature for 1 hour, and then quenched by adding 60 ??L of the termination buffer included in the kit. Subsequently, the quantities of the substrates (S) and the phosphorylated substrate (P) in the reaction solution were measured using LabChip EZ Reader II system (manufactured by Caliper Life Sciences) according to the protocol of the assay kit.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 593.66, ALogP 4.79, HBA 7, HBD 3, PSA 133.37, QED 0.27
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC[C@H](S(C)(=O)=O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: UUJXSHBZXQJJFO-UQBPGWFLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 615.6, ALogP 4.59, HBA 7, HBD 0, PSA 88.4, QED 0.36
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: NGOMNLMIXONWQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.34, ALogP 2.22, HBA 9, HBD 2, PSA 155, QED 0.39
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: BUAMEGRAPHLCJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.99, ALogP 4.4, HBA 4, HBD 3, PSA 69.81, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)c1ccc(OCc2cncc(-n3ccc4c(N)ncnc43)c2)cc1N
InChIKey: FTQROLYRMOLXPX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 446.52, ALogP 1.85, HBA 9, HBD 3, PSA 137.21, QED 0.35
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4c(-c5ccoc5)ccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: XRCUQWHXCGQOHW-GYBCYKPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 480.56, ALogP 4.05, HBA 8, HBD 1, PSA 93.73, QED 0.38
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)C/C(=C\C4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: WPCLCSAXSXEBAP-PPOKSSTKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 4948 nM (pChEMBL 5.309999942779541)
Descriptors: MW 597.81, ALogP 6.76, HBA 5, HBD 1, PSA 66.37, QED 0.17
Compound (SMILES): Cc1c(C(=O)NCc2ccc(/N=N\c3ccccc3)cc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: UMJJQNIXCOMJGY-MVJHLKBCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 481.6, ALogP 6.37, HBA 6, HBD 2, PSA 91.87, QED 0.19
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OPGRGKVSHSPEOI-CHKFEDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3ccccc3)nc3sccn23)n1)c1ccc(O)cc1
InChIKey: FEWMZSLBPULECY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 492.59, ALogP 3.62, HBA 9, HBD 3, PSA 121.51, QED 0.28
Compound (SMILES): c1ccc([C@]2(CCNCc3ccc4ccccc4c3)CCOC3(CCOC3)C2)nc1
InChIKey: ARBKLHQHKKFTLB-DCWQJPKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.54, ALogP 4.62, HBA 4, HBD 1, PSA 43.38, QED 0.61
Compound (SMILES): O=C1CCCCCCCCOC[C@@H](C(=O)NCc2cccc3ccccc23)NC(=O)[C@H](CC(=O)N2CCCC2)N1
InChIKey: MHEYMSNMIQKFIA-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.7, ALogP 3.2, HBA 5, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): CNC(=O)CCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: VPXUFRGMPIQLIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 432.44, ALogP 1.53, HBA 9, HBD 2, PSA 110.09, QED 0.58
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccccc2C(=O)O)nc1C
InChIKey: NWUNBMFWSQDORR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 87268.4 nM (pChEMBL 4.059999942779541)
Descriptors: MW 300.32, ALogP 2.74, HBA 4, HBD 3, PSA 104.21, QED 0.81
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIKey: DGWJNQHPEZUJAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 408.95, ALogP 4.33, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1cc(Cl)cc(Cl)c1
InChIKey: PAZRMYRDSOCPQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 341.2, ALogP 4.57, HBA 4, HBD 1, PSA 75.59, QED 0.74
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(OC(F)(F)F)n2)c1
InChIKey: YVZUEPYKHNHSFE-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 424.41, ALogP 3.61, HBA 8, HBD 1, PSA 94.82, QED 0.6
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccco1
InChIKey: MSWFMEAKMSUXBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 262.27, ALogP 2.86, HBA 5, HBD 1, PSA 88.73, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1cnn2cccnc12)c1cc2cc(Cl)cc(C(=O)O)c2o1
InChIKey: YZKSSMUQCVHHEA-VIFPVBQESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING cytoplasmic domain (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 384.78, ALogP 3.32, HBA 6, HBD 2, PSA 109.73, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: JMMFXMBFEIZQJX-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.91, ALogP 4.9, HBA 7, HBD 3, PSA 104.44, QED 0.4
Compound (SMILES): Cc1ccc2nc3c4ccccc4c(NCCCCCCCC(=O)NO)nn3c(=O)c2c1
InChIKey: PTPYOCUPCYUHTG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 433.51, ALogP 3.96, HBA 7, HBD 3, PSA 108.62, QED 0.12
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(cnn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: WVBOZPAZZRCIEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.43, ALogP 5.18, HBA 4, HBD 1, PSA 56.15, QED 0.41
Compound (SMILES): CC(CO)CN(C)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: DJOLWWBENMZSKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 330.82, ALogP 3.34, HBA 4, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): Cc1cn([C@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-SECBINFHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: NAV1.5 Eurofins SafetyScreen (Other)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CSc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIKey: VATRPVZFYDKZHK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 290.37, ALogP 2.29, HBA 6, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(Cl)c5c(N)ncnc54)n3)cc2n1
InChIKey: GXIYKFWSYLTAGK-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.89, ALogP 4.22, HBA 8, HBD 2, PSA 103.77, QED 0.43