lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=Cc1ccc2c(n1)N(C(=O)Nc1cc(NC3CCCC3)c(C#Cc3ccccn3)cn1)CCC2
InChIKey: ZTXVXYNNPMYKHW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.55, ALogP 4.42, HBA 6, HBD 2, PSA 100.11, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC3(CO)COC3)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: ZQUZJQHGMYONJO-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 543.62, ALogP 3.22, HBA 9, HBD 3, PSA 115.74, QED 0.48
Compound (SMILES): COc1cccc2c(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c[nH]c12
InChIKey: ZVYYEBZBCYBVSK-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 4952 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.86, ALogP 3.52, HBA 3, HBD 4, PSA 85.29, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: UFSJKVLRNFFCNR-SFHVURJKSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 549.64, ALogP 3.6, HBA 7, HBD 3, PSA 114.87, QED 0.46
Compound (SMILES): COC1=C(Cc2ccc(-c3cn(C)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1
InChIKey: ZIPDAVWUASGEPT-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 486.55, ALogP 4.46, HBA 6, HBD 1, PSA 88.84, QED 0.43
Compound (SMILES): O=C(NCCNS(=O)(=O)c1cc(-c2ccccc2Oc2ccc(O)c(O)c2)cs1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GKKQHNVETDYPOL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 661.6, ALogP 6.76, HBA 7, HBD 5, PSA 136.99, QED 0.08
Compound (SMILES): C=CCc1cn([C@@H]2O[C@H](COc3ccc4ccc(NC)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: HFPAIYWAULVIGY-FGSUIDRYSA-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 462.51, ALogP 2.03, HBA 10, HBD 4, PSA 140.57, QED 0.3
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)c(OC)c(Cl)c1
InChIKey: PKQRPCRLIZVQTF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.02, ALogP 2.41, HBA 7, HBD 1, PSA 97.41, QED 0.53
Compound (SMILES): CC(=O)Nc1ccnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: OIHVMSQPIZRQMT-LBPRGKRZSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 396.48, ALogP 3.27, HBA 7, HBD 2, PSA 101.8, QED 0.62
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCC(F)(F)C2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: MVPBOBIRBSFTGU-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 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 476.55, ALogP 3.74, HBA 5, HBD 1, PSA 82.61, QED 0.71
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3OCC(F)(F)F)c(=O)[nH]1
InChIKey: JPJLZIKQFHEQOK-CZQZYHMKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 731.57, ALogP 3.09, HBA 16, HBD 4, PSA 214.12, QED 0.22
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC2(CC(Cl)C2)C1
InChIKey: QLFSRGFDQVONIG-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.9, ALogP 2.26, HBA 6, HBD 2, PSA 95.91, QED 0.76
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: QZUXPAVXISHPQR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 512.59, ALogP 3, HBA 9, HBD 2, PSA 145.29, QED 0.37
Compound (SMILES): CCc1cc(N2CCNCC2)c2ccc(OCc3cncc(-n4cc([C@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: LXBOZBAICMRCQS-MUUNZHRXSA-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 550.67, ALogP 4.35, HBA 10, HBD 2, PSA 116.24, QED 0.31
Compound (SMILES): CCOCCN(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: ZYXAAXBATAHUSA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.58, ALogP 4.87, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)c1
InChIKey: IXTMPOJLWTVNJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 561.65, ALogP 4.4, HBA 10, HBD 2, PSA 157.29, QED 0.16
Compound (SMILES): Cc1cnc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: FCZAULLMVOUZRJ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 512.49, ALogP 4.99, HBA 6, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3CN)cc2=O)C(C)(C)C1
InChIKey: XELIOLHDKQYBOZ-QYWNIODHSA-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 494.68, ALogP 3.97, HBA 6, HBD 2, PSA 101.45, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(C)(F)CC2)n1
InChIKey: JFARSZKBZGPJGR-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 560.7, ALogP 3.48, HBA 8, HBD 3, PSA 127.76, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(F)c(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c1
InChIKey: OUCDNSRNVVOKPA-RUZDIDTESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 438.55, ALogP 4.85, HBA 6, HBD 2, PSA 70.51, QED 0.57
Compound (SMILES): Cl.O=C(CCc1ccc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QIPXIYNGOIKTSJ-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 463.58, ALogP 2.4, HBA 5, HBD 4, PSA 97.82, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: VTHVPYFGFCBBJH-WJOKGBTCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.66, ALogP 6.41, HBA 6, HBD 2, PSA 103.51, QED 0.26
Compound (SMILES): CCC(CC)C(=O)OCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(CC)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: PODJJDFZEXASEU-FIDMBHLCSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 918.74, ALogP 4.24, HBA 24, HBD 2, PSA 299.82, QED 0.1
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C3(O)COC3)cc(C(F)(F)F)n2)c1
InChIKey: JRGOTCSPPUSINK-CYBMUJFWSA-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 461.44, ALogP 3.05, HBA 7, HBD 2, PSA 102.16, QED 0.59
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NCC2CCOCC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: XKZFSKKBDJBVMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 536.59, ALogP 5.76, HBA 10, HBD 2, PSA 134.34, QED 0.27
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: MOXBYMQBYZTOJA-AREMUKBSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.56, ALogP 5.06, HBA 6, HBD 2, PSA 85.07, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)N1CCC(O)(Cn2cnc(-c3ccncc3)cc2=O)C2(CCCC2)C1
InChIKey: BJLJFYVXMVVFGT-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 473.58, ALogP 3.21, HBA 6, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCOCC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: LSIJAXHCLDROTC-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 513.52, ALogP 3.34, HBA 7, HBD 0, PSA 72.72, QED 0.52
Compound (SMILES): C[C@H]1CNC(=O)[C@H]1NC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIKey: JKLVAXZSPYTWKK-WLRWDXFRSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.42, ALogP 3.44, HBA 2, HBD 3, PSA 73.99, QED 0.6
Compound (SMILES): CC(=O)Nc1ccccc1-c1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIKey: XOFKTUMHSAQUOR-HXUWFJFHSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 488.59, ALogP 3.42, HBA 6, HBD 2, PSA 104.53, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2CCC3C(c4ccccc4)=CC=CC32)ccc1CNCCO
InChIKey: XSNNGLLCSODHQL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) binding
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 404.51, ALogP 3.26, HBA 4, HBD 2, PSA 61.8, QED 0.7
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCN(CC4CCOCC4)CC3)nc(=O)c2c1
InChIKey: MWFVMBXDGNNVFA-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 468.56, ALogP 1.52, HBA 10, HBD 0, PSA 122.95, QED 0.47
Compound (SMILES): COC(=O)c1ccc2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c2c1
InChIKey: XJNHTGJJXVRLCE-BRJLIKDPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.87, ALogP 3.3, HBA 4, HBD 4, PSA 102.36, QED 0.22
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CCC(F)(F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: GZDRGWUQGIQZIK-MRXNPFEDSA-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 519.52, ALogP 5.18, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(O)CC2)n1
InChIKey: QZMKLALZHYRIBJ-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 544.68, ALogP 2.11, HBA 9, HBD 4, PSA 147.99, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XDKNPICIRWTIKQ-WBWUMMAUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1346.54
Compound (SMILES): COc1cnc(C#N)c(-c2cn(Cc3ccc4cc(CNCC56CC(F)(C5)C6)[nH]c4c3)nn2)c1
InChIKey: TXZOQASEGFIUHP-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 457.51, ALogP 3.73, HBA 7, HBD 2, PSA 104.44, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KTXAEFBBMKNZQD-FGTNARQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 17338.04 nM (pChEMBL 4.760000228881836)
Descriptors: MW 873.07, ALogP -1.96, HBA 11, HBD 12, PSA 346.15, QED 0.03
Compound (SMILES): O=C(NCc1ccc2cc(CN3CCC4(CCO4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: WTVHEYXDICICGS-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 443.51, ALogP 2.47, HBA 6, HBD 2, PSA 91.73, QED 0.49
Compound (SMILES): CCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: RTKBIHCZDFXHLC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human Gal4-fused TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP16 assessed as repressor activity of receptor by measuring decrease in reporter activity measured after 14 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.48, ALogP 6.18, HBA 5, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2cc(Br)ccc2n1
InChIKey: IGDFRIZPUIBTAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.35, ALogP 6.19, HBA 4, HBD 1, PSA 50.7, QED 0.41
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N=S(C)(C)=O)ncc3c2=O)C2(CCCC2)C1
InChIKey: NYARNVXIFUGCMJ-ADRQNKRLSA-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 543.61, ALogP 3.26, HBA 8, HBD 1, PSA 117.75, QED 0.62
Compound (SMILES): C/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LXRNYIQOWFBVSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 489, ALogP 2.45, HBA 4, HBD 1, PSA 112.95, QED 0.52
Compound (SMILES): O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: KXCOKRBRUWINCT-JSXFGMRASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 782.67, ALogP 8.4, HBA 8, HBD 0, PSA 104.48, QED 0.07
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(Cc4ccco4)c(=O)c23)C1
InChIKey: WZPMLZHTAAYDCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 543.07, ALogP 4.7, HBA 8, HBD 1, PSA 97.44, QED 0.28
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)CC2)C3=O)ccc2c1COC2=O
InChIKey: OKLZGZLAIKNUEF-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by whole cell voltage clamp electrophysiology assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.5, ALogP 2.26, HBA 6, HBD 1, PSA 87.15, QED 0.75
Compound (SMILES): C/C=C/CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIKey: IMVSOTHSTUMFCM-REMYHPOOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 14.36 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.51, ALogP 2.6, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CC(CO)CC2=O)C2(CCCC2)C1
InChIKey: KZEOCLKGDJZSCM-PEJQNEDZSA-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 434.62, ALogP 2.96, HBA 4, HBD 2, PSA 81.08, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(Br)cc3)c(CCC(=O)N[C@H]3CCNC3=O)c2c1
InChIKey: UOUKGCFYJSFPGH-IBGZPJMESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 440.34, ALogP 3.84, HBA 2, HBD 3, PSA 73.99, QED 0.56
Compound (SMILES): CC(NC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12)C1CCCCN1
InChIKey: VORPUQUERNOFFJ-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.48, ALogP 3.26, HBA 5, HBD 2, PSA 75.5, QED 0.52
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCCC(=O)NO)cc34)C21
InChIKey: IMSDFCYKOKGWPD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in Baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.54, ALogP 4.29, HBA 5, HBD 3, PSA 97.9, QED 0.25
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCS(=N)(=O)CC5)ccc4c3)c2c1
InChIKey: JCBMNKGAZMDVPY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 483.6, ALogP 4.42, HBA 6, HBD 2, PSA 109.94, QED 0.44
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)C(F)(F)c2ccccc2C(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: JVGGONASBLQRGK-JCVJZEPNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 730.65, ALogP 5.12, HBA 6, HBD 4, PSA 139.62, QED 0.17
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(Cl)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: ZBESMNQCHAPWSK-UHFFFAOYSA-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 525.4, ALogP 4.15, HBA 9, HBD 4, PSA 135.39, QED 0.29
Compound (SMILES): O=C(C(O)c1cccc2[nH]ncc12)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: TVLPNKMXJADITG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.52, ALogP 1.21, HBA 7, HBD 2, PSA 125.06, QED 0.54
Compound (SMILES): C#CCOc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1
InChIKey: IKRFYUHWTVWQEK-UHFFFAOYSA-N
Target: GMP synthase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P49915
Assay: Inhibition of recombinant human GMPS
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 342.78, ALogP 3.13, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): Cn1cnnc1[C@@H](F)[C@](C)(F)c1cccc(N2Cc3c(cc(C4CC4)cc3C(F)(F)F)C2=O)c1
InChIKey: NPLJWYBSJBJZDL-NFBKMPQASA-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 476.45, ALogP 5.77, HBA 4, HBD 0, PSA 51.02, QED 0.44
Compound (SMILES): O=C(Cc1ccnc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F
InChIKey: AXBUMCBXVFLCCQ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 496.45, ALogP 3.18, HBA 7, HBD 2, PSA 126.83, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCCNC(=O)c2ccc(C(=O)NCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c1=O
InChIKey: HEXFQTFYFUJVNO-LICLKQGHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1121.13
Compound (SMILES): COc1cc(NC(=O)NCc2ccc3[nH]cnc3c2)ccc1OCCCCc1ccnc(N)c1
InChIKey: NPMOTXQAXIHZEQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 460.54, ALogP 4.27, HBA 6, HBD 4, PSA 127.18, QED 0.26
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2cccc(OCC=C)c2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: BONKRSIPIQDBOH-ZBLUHYOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1647.01
Compound (SMILES): O=C(Cc1ccnc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(OCC(F)(F)F)n2)cc1
InChIKey: YZFMRDQAGHJMER-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 508.48, ALogP 2.96, HBA 8, HBD 2, PSA 136.06, QED 0.45
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: BKHOJGMTSRXENO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 494.54, ALogP 6.46, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCCC(F)(F)F)c1
InChIKey: HOTSEQCYNKZNBN-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 556.61, ALogP 4.09, HBA 7, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: ADPLAAPGYKOMIV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.42, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1690.67
Compound (SMILES): CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1
InChIKey: HVEKUPRTCOLYET-GUDVDZBRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 1.299 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.65, ALogP 6.14, HBA 7, HBD 2, PSA 105.82, QED 0.39
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(S(C)(=O)=O)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: SVCDFQBGIFGUEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 4572 nM (pChEMBL 5.340000152587891)
Descriptors: MW 459.52, ALogP 2.34, HBA 8, HBD 1, PSA 120.49, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccc(-n6ccnc6)cc5C4)cc3)n2)cc1OC
InChIKey: FEBMJDUYFJOCCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 694.75, ALogP 5.49, HBA 12, HBD 1, PSA 142.43, QED 0.2
Compound (SMILES): COc1cccc(CCNC(=O)[C@@H](N)Cc2c[nH]cn2)c1
InChIKey: IMEBAGQVBBJXTI-AWEZNQCLSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 288.35, ALogP 0.65, HBA 4, HBD 3, PSA 93.03, QED 0.7
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: ORWPAMLRFHZVKN-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 28.21 nM (pChEMBL 7.550000190734863)
Descriptors: MW 508.65, ALogP 5.94, HBA 10, HBD 0, PSA 90.15, QED 0.15
Compound (SMILES): CCc1cc(OC)cc2c(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c[nH]c12
InChIKey: DVUWLFAGWQRUIP-LGJNPRDNSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 397.91, ALogP 4.08, HBA 3, HBD 4, PSA 85.29, QED 0.28
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N3CCCCC3)c(-c3ccccc3)cc2=O)CC1
InChIKey: HYWCUGKNNQOOSO-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 547.74, ALogP 5.1, HBA 5, HBD 1, PSA 82.85, QED 0.52
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIKey: XWDMEBQLOHVEDO-COQUQQDQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 653.07, ALogP 1.29, HBA 15, HBD 3, PSA 175.58, QED 0.23
Compound (SMILES): CC1(C)CN(C(=O)c2c[nH]nc2C2CCCCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIKey: XTZBOEOITDXOFE-UHFFFAOYSA-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 507.61, ALogP 4.12, HBA 6, HBD 2, PSA 104.11, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIKey: ZJOODAFPLSLHSN-INIZCTEOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 546.98, ALogP 5.66, HBA 4, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): CC1(O)CC(C(=O)N2CCN(C(=O)[C@H]3C[C@H](c4c(-c5ccc(F)cc5)[nH]c5c(F)cc(F)cc54)C3)CC2(C)C)C1
InChIKey: BVPPPWOLAFEETA-FJQNINCESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 553.63, ALogP 5.36, HBA 3, HBD 2, PSA 76.64, QED 0.46
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: OHLWVOXZENUVRX-YMPZKCBVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.67, ALogP 7.52, HBA 4, HBD 2, PSA 98.45, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: HICYSEQMCDSKPJ-FQEVSTJZSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 577.7, ALogP 4.38, HBA 7, HBD 3, PSA 114.87, QED 0.43
Compound (SMILES): COC1(CNC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)CCOC1
InChIKey: DRDSEXNGIYLHHD-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.51, ALogP 4.74, HBA 3, HBD 2, PSA 63.35, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccn1
InChIKey: VVEIDYMCCJERQO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.4, ALogP 3.72, HBA 4, HBD 2, PSA 79.78, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(N[C@@H](C)CO)n1
InChIKey: RHJMLSKOGXCCNG-INIZCTEOSA-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 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.6, ALogP 2.61, HBA 8, HBD 3, PSA 124.52, QED 0.56
Compound (SMILES): COc1cccc(NC(=S)NCCNS(=O)(=O)c2sccc2-c2ccc(C)cc2Oc2ccc(O)c(O)c2)c1
InChIKey: PLRTWULLAABEFX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 585.73, ALogP 5.2, HBA 8, HBD 5, PSA 129.15, QED 0.1
Compound (SMILES): COC(=O)CNC(=O)CN(Cc1cn(CCCOc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn2)Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn2)Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn2)S3)nn1)C(=O)CCCCCn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIKey: FJRUANAZHZBDTA-IKTJQNAASA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) binding to HIV gp120 by surface plasmon resonance analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 3219.7
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIKey: QQKLXBDJXKFVHG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human hexa-His tagged MPS1 (515 to 795 residue) expressed in Escherichia coli BL2I-DE3 cells incubated for 4 hrs in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.54, ALogP 4.46, HBA 7, HBD 3, PSA 101.89, QED 0.55