lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc2cc(-c3cn(Cc4ccc5cc(CNCC6CCC6)[nH]c5c4)nn3)cnc2[nH]1
InChIKey: LJCUKFPQZQITML-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 411.51, ALogP 4.24, HBA 5, HBD 3, PSA 87.21, QED 0.37
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4CC(C4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: VYXSKHFLMHBEGO-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 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.51, ALogP 2.95, HBA 5, HBD 2, PSA 82.5, QED 0.51
Compound (SMILES): COc1cccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)c1
InChIKey: HVKSQMNCIJCXTN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 378.44, ALogP 5.43, HBA 5, HBD 1, PSA 70.83, QED 0.5
Compound (SMILES): C#CCNC(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: UCHRJACITKZMDI-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.25, ALogP 1.16, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): Cc1nn([C@H](C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1cc(-c2ccccn2)on1
InChIKey: KUNVBUDHLMJURG-CYBMUJFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 509.41, ALogP 6.14, HBA 6, HBD 1, PSA 85.84, QED 0.33
Compound (SMILES): COc1ccc(/C=C/c2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: ADNDDFWVJXOSFA-ZHACJKMWSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 329.4, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC(C)(O)CC3)ccn2)c1
InChIKey: YYVPXJFMOTZBBE-QGZVFWFLSA-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 462.55, ALogP 2.8, HBA 7, HBD 2, PSA 113.24, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: FMBPORSTYBRWAD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQSGFRKME-EDANS as fluorogenic substrate preincubated for 10 mins followed by compound addition and measured after 1 hr by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442, ALogP 5.14, HBA 3, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2cc(O)ccc12)N[C@H]1C(=O)NC[C@@H]1O
InChIKey: APYSSCWRYPKBTP-FXAWDEMLSA-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 397.41, ALogP 1.59, HBA 4, HBD 5, PSA 114.45, QED 0.45
Compound (SMILES): Cn1cnnc1[C@H](F)[C@](C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YYNRHRAMEIFAOO-FXAWDEMLSA-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 436.38, ALogP 4.89, HBA 4, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(F)cc1Cl
InChIKey: IIRIFHMVCJJFME-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 368.77, ALogP 1.86, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3COC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: IBZZRRIUAKECLL-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 575.68, ALogP 4.4, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1
InChIKey: BNDJWDAKHPVBQP-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 2.96, HBA 4, HBD 1, PSA 72.26, QED 0.91
Compound (SMILES): CC[C@@H](C)NC(=O)c1ncn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)CC2
InChIKey: IRSASFUVASNTNX-SNVBAGLBSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.39, ALogP 2.88, HBA 4, HBD 2, PSA 79.26, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C4(F)CC4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: CTZHXOMMPMKTRC-LJQANCHMSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 543.67, ALogP 4.14, HBA 7, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: XLEQKAXPJNXRIT-IUKTVIPNSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 652.88, ALogP 5.08, HBA 7, HBD 1, PSA 82.19, QED 0.36
Compound (SMILES): COC(=O)c1ccnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=N[C@H]2c2ccccc2Cl)c1
InChIKey: LIGPGUXHWOBZRO-QFIPXVFZSA-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 516.95, ALogP 4.69, HBA 9, HBD 3, PSA 130.74, QED 0.33
Compound (SMILES): Cc1cc(C2CC2)cc([C@H]2C[C@@H](N(C)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)C2)c1
InChIKey: DGKVXTAHMNCGJL-ZNEYZUKJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HeLa cells using [glycerol-1, 3-3H]-oleoyl glycerol as substrate incubated for 1 hr
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 368.48, ALogP 3.47, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CCC1Cc2cc(C)ccc2C1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: IMKVKAJSEJNBQH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.37, ALogP 3.76, HBA 2, HBD 2, PSA 61.96, QED 0.87
Compound (SMILES): Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NCC(O)(C(F)(F)F)C(F)(F)F
InChIKey: CJMBGYUOORNPLR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.08, ALogP 3.03, HBA 4, HBD 3, PSA 88.24, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)C(F)(F)c1cccc(Cl)c1)c1ccc(OCC(=O)O)cc1)C(=O)C(F)(F)F
InChIKey: VXGDZOCMLVPJOW-URORMMCBSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 730.06, ALogP 4.89, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): NC(=O)c1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIKey: FNMPSWJULHUNOA-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.53, ALogP 1.93, HBA 5, HBD 2, PSA 112.81, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: ROMSYMMYAZBXSV-HBVFRJMZSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2201.67
Compound (SMILES): CCC1CCCN1c1nc(C)nc2[nH]c3c(C4CC4)cccc3c12
InChIKey: IPKXJKUVKGJEDN-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 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 320.44, ALogP 4.68, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)[C@H](c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: KTJLSJPIOOTQQU-NRFANRHFSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 504.98, ALogP 3.81, HBA 9, HBD 4, PSA 135.39, QED 0.3
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1c(O)nn2c(Cl)cccc12
InChIKey: YQTNXUWOGRYXAE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.76, ALogP 5.17, HBA 4, HBD 2, PSA 66.63, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2F)c1
InChIKey: YPTLSWIUMTWZOS-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 = 737.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 309.32, ALogP 2.12, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): CC(=O)NCCNC(=O)[C@@H]1CCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2C)c([N+](=O)[O-])c1
InChIKey: KGDVRKSXDVPAKT-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 530.63, ALogP 4.37, HBA 6, HBD 2, PSA 113.81, QED 0.22
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)CN2CCNCC2)CC4)n1
InChIKey: QXFOCCUYTVSGEO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells 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 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 504.42, ALogP 1.78, HBA 6, HBD 3, PSA 98.29, QED 0.49
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)c(Cl)c12
InChIKey: WIQXJZKFXDGQGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 342.83, ALogP 3.73, HBA 3, HBD 2, PSA 75.01, QED 0.71
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(N)=O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: RGHOLQTZOCEMCP-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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 519.92, ALogP 4.14, HBA 8, HBD 4, PSA 147.53, QED 0.31
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YOVLIEJMNHLASG-IMFRXTJUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1382.6
Compound (SMILES): C=CCOc1nc(-c2ccccn2)cc(-c2ccc(F)cc2)c1C#N
InChIKey: NFTNFCQPOHTZDP-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 331.35, ALogP 4.39, HBA 4, HBD 0, PSA 58.8, QED 0.65
Compound (SMILES): CCO[P@](C)(=O)Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1
InChIKey: RMIUJLWMACFCDS-WWWOGFAISA-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 565.59, ALogP 4.65, HBA 10, HBD 1, PSA 135.05, QED 0.29
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(N(C)C)C3)cc2F)N1CC(C)(C)F
InChIKey: WJDAHKFBNSZJKZ-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.58, ALogP 5.28, HBA 3, HBD 1, PSA 25.51, QED 0.55
Compound (SMILES): CCc1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)cc12
InChIKey: WWKRRLNALXNUQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 293.37, ALogP 3.49, HBA 2, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCc5ccncc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: HNJVTJANLLZWKY-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 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 735.8, ALogP 6.28, HBA 12, HBD 1, PSA 146.73, QED 0.15
Compound (SMILES): COC(=O)C1CN(Cc2ccc(NC(=O)c3cccc(-c4ccccc4)c3Cl)nc2)C1
InChIKey: YEFFNOWIUORZOP-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) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.91, ALogP 4.26, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): CCc1ncc(-n2cc(Cl)c3c(N)ncnc32)cc1COc1ccc2ccc(NC)nc2c1
InChIKey: PSGMAXZVJKEZCU-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 459.94, ALogP 4.78, HBA 8, HBD 2, PSA 103.77, QED 0.38
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccnn5-c5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: DQUWKKBOYUGHKH-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.57, ALogP 3.01, HBA 6, HBD 1, PSA 87.54, QED 0.56
Compound (SMILES): CC(C)CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: NTRFTOZZQLJNGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.56, ALogP 4.44, HBA 5, HBD 0, PSA 72.91, QED 0.64
Compound (SMILES): CN1CC2CCC1CN2c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
InChIKey: OQWSZYKIGMHGJD-LJLLCPEMSA-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 578.56, ALogP 5.25, HBA 6, HBD 0, PSA 57.5, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2cc(C#N)cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: ITHKENFTWLESFW-LJQANCHMSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.67, ALogP 2.55, HBA 9, HBD 3, PSA 147.89, QED 0.45
Compound (SMILES): CNC(=O)CNC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: CYWPKRNNBIVFHP-MQMHXKEQSA-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 401.43, ALogP 4.08, HBA 2, HBD 3, PSA 56.92, QED 0.58
Compound (SMILES): CCN1CCN(c2nc(N)nc3c2ncn3CCCN2CCCC2)CC1
InChIKey: VOZBGKKZIZMDOW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.49, ALogP 1.04, HBA 8, HBD 1, PSA 79.34, QED 0.83
Compound (SMILES): CC(C)Oc1ccc(C=O)cc1
InChIKey: WDANSDASCKBVKH-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 164.2, ALogP 2.29, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CC(O)C(C)NC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: AHDVIMPUEOZDEN-FOUKAVLCSA-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 432.44, ALogP 4.99, HBA 3, HBD 3, PSA 74.35, QED 0.53
Compound (SMILES): COc1ccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3cccc4ccccc34)n2)cc1
InChIKey: FLQGJTVUTXAMQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 20780 nM (pChEMBL 4.679999828338623)
Descriptors: MW 556.67, ALogP 5.07, HBA 9, HBD 2, PSA 110.51, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(C)=O)C(N)=O
InChIKey: UOPPVCKAFJECMI-LFGJDTPTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of RNATES-induced intracellular calcium flux measured after 10 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 5059.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YRJNFJTUXZVAHI-MVRGSUCHSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards GIP receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 3366.79
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc(-c4ccccc4F)cc3)C2)CC1
InChIKey: GVHQVTQOAKUCIF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 433.48, ALogP 3.65, HBA 4, HBD 0, PSA 57, QED 0.63
Compound (SMILES): CC(C)c1ccnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: YVXDFLDMKBTYMP-AWEZNQCLSA-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 30 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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.51, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): CCNC(=N)NC(=O)Nc1c(CC)cc(S(=O)(=O)NCC)cc1CC
InChIKey: NEJPXAFQJAEHPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.78, HBA 4, HBD 5, PSA 123.18, QED 0.37
Compound (SMILES): Cc1ccn(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: NDSBIECDHODWHO-WJKQRCEYSA-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 530.56, ALogP 2.94, HBA 11, HBD 2, PSA 129.37, QED 0.34
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc2c(c1)CCCC2)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: UWBWGPGKQSMCFP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 426.44, ALogP 4.79, HBA 2, HBD 2, PSA 61.96, QED 0.63
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C(C)C)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: XFGMWKHGPZNNJR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 423.51, ALogP 4.06, HBA 6, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cccc(CO)c3)cc2=O)C(C)(C)C1
InChIKey: KGNCMNCYABXHAQ-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 495.66, ALogP 4, HBA 6, HBD 2, PSA 95.66, QED 0.61
Compound (SMILES): COc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1F
InChIKey: SBRFGEZLYOIFDK-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 324.28, ALogP 3.71, HBA 3, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(OC)n2)cc1
InChIKey: YLBKLNXCPDMGOO-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 334.35, ALogP 4.44, HBA 4, HBD 0, PSA 55.14, QED 0.71
Compound (SMILES): CNc1nc2cc(OC[C@H]3O[C@@H](n4cc(-n5ccc(C)n5)c5c(N)ncnc54)C[C@@H]3O)ccc2cc1F
InChIKey: YNBZGQDZBQFFOE-PWRODBHTSA-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 504.53, ALogP 2.96, HBA 11, HBD 3, PSA 138.16, QED 0.32
Compound (SMILES): C[C@H](CO)N(C)C(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KIIYOTJFGFFAPO-IIAWOOMASA-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 445.49, ALogP 4.77, HBA 2, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1
InChIKey: YMBXEBSSLRFPOM-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.84, ALogP 2.83, HBA 7, HBD 2, PSA 121.98, QED 0.67
Compound (SMILES): COC1CN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C1
InChIKey: UHAGQJMSHJQNGK-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 480.61, ALogP 3.13, HBA 8, HBD 3, PSA 102.85, QED 0.53
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(N)=O
InChIKey: APXPUOATHNWDSY-CXBCRSPRSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1253.04
Compound (SMILES): Cc1c(C(=O)NCCCc2cccc(/N=N\c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: RVDXISNWBGIAEN-YHZPTAEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.65, ALogP 6.8, HBA 6, HBD 2, PSA 91.87, QED 0.15
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3[nH]ccc3c2=O)C2(CCCC2)C1
InChIKey: RHXNJJYVULEBEN-ICCFGIFFSA-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 454.62, ALogP 3.85, HBA 5, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NC[C@@H](N)C(=O)O)o2)cc1
InChIKey: KCDFBKJUMIQMFZ-LLVKDONJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.3, ALogP 1.1, HBA 5, HBD 3, PSA 114.79, QED 0.74
Compound (SMILES): CCc1cc(NCCOC)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: AWGOCXNHIILJKD-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.55, ALogP 4.15, HBA 9, HBD 2, PSA 113, QED 0.31
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(N)(=O)=O)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: LDLVGLGTFOIFGC-MRXNPFEDSA-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 = 68.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.6, ALogP 1.98, HBA 8, HBD 2, PSA 130.75, QED 0.66
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CC5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: PYJYPCQUPPXWKE-CXEBNRJLSA-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 464.5, ALogP 3.16, HBA 9, HBD 3, PSA 120.34, QED 0.4
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QUZPAHPBEBDURD-BRWVUGGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.5, ALogP -1.04, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): O=C(c1ccccc1)c1ccc(/N=C/c2ccccc2O)cc1
InChIKey: NJIDMUYXBWZOOT-KGENOOAVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.35, ALogP 4.37, HBA 3, HBD 1, PSA 49.66, QED 0.57
Compound (SMILES): Cn1nc(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)c2cc(F)ccc21
InChIKey: VYIJLJIEJNWIDA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.54, ALogP 1.36, HBA 8, HBD 1, PSA 114.2, QED 0.52
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(Cl)c1OC(C)(C)C(=O)O
InChIKey: UBOFTDCGWGIPEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.85, ALogP 4.3, HBA 6, HBD 1, PSA 86.35, QED 0.58
Compound (SMILES): CCOC1CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: ICMRIVYUAVHOGM-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 431.5, ALogP 2.33, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(C3=CCOC3)cccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: PUCGZEDCDJLYSG-YKSBVNFPSA-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 431.49, ALogP 2.16, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: IJJCUBXHYWZGKM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.78, ALogP 4.14, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC(C(=O)O)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: LQUMICMMMIJYSD-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 541.53, ALogP 3.02, HBA 7, HBD 1, PSA 100.79, QED 0.49
Compound (SMILES): COCC(C)NC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ZOMGBFDQYVJIIB-QUTHESELSA-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 432.44, ALogP 5.26, HBA 3, HBD 2, PSA 63.35, QED 0.56
Compound (SMILES): CCCOc1ncccc1CN(C)c1ccc2[nH]nc(C(=O)O)c2c1
InChIKey: RVGJIJTWOILHDF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 340.38, ALogP 3.08, HBA 5, HBD 2, PSA 91.34, QED 0.69
Compound (SMILES): Cc1cc(Nc2ncnc3cc(NS(=O)(=O)CCO)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)n1
InChIKey: NIFSUIRKHQCFGY-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 587.7, ALogP 4.43, HBA 9, HBD 3, PSA 123.58, QED 0.35
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc(N5CCC5=O)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: ZDXBTYIAQLFXJD-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.06, ALogP 5.45, HBA 5, HBD 1, PSA 87.12, QED 0.27
Compound (SMILES): O=C1CC(C(=O)N2CCNCC2)CC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIKey: IKYOUHDLRGIALP-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 504.98, ALogP 3.26, HBA 8, HBD 3, PSA 111.86, QED 0.5
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1cccc(Cl)c1)CC2=O
InChIKey: RRKBRDBYCHKQPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.82, ALogP 5.39, HBA 3, HBD 0, PSA 35.53, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Br)c(S(=O)(=O)N2CCCC(F)(F)C2)c1)c1ccncc1N1CCC2(CC1)CC2
InChIKey: ITCMTDBFIUELHU-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 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 569.47, ALogP 4.9, HBA 5, HBD 1, PSA 82.61, QED 0.55
Compound (SMILES): COC(=O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: NGQRZANUHUNAHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 455.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 252.27, ALogP 3.02, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3c4cnn(CCc5ccc(C(=O)Nc6ccccc6N)cc5)c4nc(N)n3n2)o1
InChIKey: FVLDYTZUJJMUSG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 493.53, ALogP 3.7, HBA 10, HBD 3, PSA 155.18, QED 0.3
Compound (SMILES): Cc1cc(OC(C)C)nc(-c2n[nH]c(=O)[nH]2)c1
InChIKey: ZEHIBTCERGZRAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 234.26, ALogP 1.26, HBA 4, HBD 2, PSA 83.66, QED 0.84
Compound (SMILES): O=C(O)CCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: MPALXKOTYONGSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 419.39, ALogP 1.87, HBA 9, HBD 2, PSA 118.29, QED 0.59
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cnn(C)c3)nc2n1C
InChIKey: QQIQPTYOVZSTDB-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.42, ALogP 1.89, HBA 9, HBD 2, PSA 113.61, QED 0.74
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nc(C)c(C)s3)c2C#N)cc(OC)c1OC
InChIKey: GVYFPDYOXAOGQW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.7, ALogP 6.56, HBA 10, HBD 0, PSA 90.15, QED 0.13
Compound (SMILES): C[C@@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: WCLGKJIZQOWDKZ-IBGZPJMESA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 563.67, ALogP 4.07, HBA 7, HBD 3, PSA 114.87, QED 0.44
Compound (SMILES): O=c1[nH]nc(-c2ccccn2)[nH]1
InChIKey: DVWNVWACWAWYOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 316227.77 nM (pChEMBL 3.5)
Descriptors: MW 162.15, ALogP 0.16, HBA 3, HBD 2, PSA 74.43, QED 0.63