lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QDYYRHYWJPWOTC-XMXDSBKRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1926.27
Compound (SMILES): C[C@@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: KMISDZBMEULERS-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 578.76, ALogP 3.52, HBA 7, HBD 4, PSA 144.91, QED 0.36
Compound (SMILES): COc1ccc(-c2cncc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: BVNNUYPDXMUKRO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 587.7, ALogP 4.41, HBA 7, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): Cn1cc(CNC(=O)O[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)nn1
InChIKey: NUMZSHMOGMYEIG-WJYNOGRTSA-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 455.44, ALogP 4.55, HBA 5, HBD 2, PSA 84.83, QED 0.46
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-QOBDIHAISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 91.83 nM (pChEMBL 7.039999961853027)
Descriptors: MW 873.07, ALogP -1.96, HBA 11, HBD 12, PSA 346.15, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: HISOUZQWCABVPP-WRRUFYKTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 668.8, ALogP -3.4, HBA 10, HBD 12, PSA 316.97, QED 0.04
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)c(F)c4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: KKSZQDMWWJVJRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 530.58, ALogP 4.01, HBA 8, HBD 1, PSA 97.44, QED 0.3
Compound (SMILES): Cc1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: PYKSTHOEYVRSEC-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 = 101 nM (pChEMBL 7)
Descriptors: MW 500.45, ALogP 4.2, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1
InChIKey: CSAHAYJPZNQPCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 367.45, ALogP 2.64, HBA 6, HBD 2, PSA 79.38, QED 0.86
Compound (SMILES): O=C(NC1CNC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
InChIKey: LNNLALAKVYCIRQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect cell expression system in presence of CEC substrate measured by fluorescence plate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.37, ALogP 1.7, HBA 5, HBD 2, PSA 75.5, QED 0.43
Compound (SMILES): O=c1ccccn1CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: UCYJQHLDEQRRRO-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 1.83, HBA 5, HBD 1, PSA 63.03, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3(O)[C@H]4CC[C@H]3CN(Cc3ccccc3)C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: JEWWUZVPCPSEAK-LQJZCPKCSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 607.67, ALogP 8.62, HBA 3, HBD 2, PSA 60.77, QED 0.2
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(N)c1
InChIKey: KTYRQYPBFZLKKF-ZETCQYMHSA-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 235.32, ALogP 1.65, HBA 6, HBD 1, PSA 69.62, QED 0.82
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(NC(=O)Cc4nccs4)ccc23)c1
InChIKey: HSNSUEFVVSNSGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.6, ALogP 5.14, HBA 5, HBD 2, PSA 72.94, QED 0.32
Compound (SMILES): CC(C)C(CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: CFLLDFNJEYEQLV-LEWLWEGZSA-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 430.47, ALogP 4.88, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: IOQMJIYXKLVIRA-HVCNVCAESA-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 706.11, ALogP 5.18, HBA 7, HBD 3, PSA 139.9, QED 0.18
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(N[C@H]6C[C@@H](N)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: JIGZQWHXOPRBAM-NZGLATFDSA-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 560.59, ALogP 1.93, HBA 13, HBD 4, PSA 177.07, QED 0.23
Compound (SMILES): CC(C)(O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)n1
InChIKey: LUDYTZQXKPBFSJ-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.65, ALogP 4.24, HBA 6, HBD 3, PSA 111.63, QED 0.53
Compound (SMILES): O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1
InChIKey: NCIFTFPQZBACJB-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 670.12, ALogP 3.57, HBA 10, HBD 3, PSA 166.83, QED 0.23
Compound (SMILES): CC(C)(CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JQXQQHRLGHDCRT-HDJSIYSDSA-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 416.44, ALogP 4.63, HBA 2, HBD 3, PSA 65.12, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: IGIOHDJSWRFHRB-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 559.73, ALogP 3.98, HBA 8, HBD 4, PSA 132.89, QED 0.36
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(C)ncnc12
InChIKey: MCTCMKHODIKRHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 229.31, ALogP 3.16, HBA 4, HBD 0, PSA 38.67, QED 0.59
Compound (SMILES): O=C(N1CCC(O)(Cn2ccc3ccncc3c2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: DKAPBTKHGGMZAA-GMMLNUAGSA-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 502.62, ALogP 3.59, HBA 6, HBD 1, PSA 87.9, QED 0.59
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: ZKAVPUJCEULUIW-AEVYOOLXSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.43, ALogP 0.7, HBA 11, HBD 4, PSA 153.46, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC([C@H](C)O)C2)n1
InChIKey: YXXSUAKCYWUNOI-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 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 544.68, ALogP 1.97, HBA 9, HBD 4, PSA 147.99, QED 0.37
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccc(Cl)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: AKXAGSMBUAJBFC-GKCIPKSASA-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 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 541.95, ALogP 3.6, HBA 5, HBD 3, PSA 113.6, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cc(OCc2cn(CCO)nn2)cc(OCc2cn(CCO)nn2)c1)C(N)=O
InChIKey: DDYKGIVUUJIFBS-GXTUYBNASA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1965.29
Compound (SMILES): CCNc1ccc2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: MGYPBJZTLRUCSX-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 489.59, ALogP 4.56, HBA 9, HBD 2, PSA 112.36, QED 0.34
Compound (SMILES): COc1cc(N(C)CCN(C)C)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: HKXIFKFURVTPEE-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 466.59, ALogP 2.15, HBA 9, HBD 3, PSA 99.06, QED 0.44
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: ZIQDYSGRPXRJLF-QHCPKHFHSA-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 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.5, ALogP 5.2, HBA 5, HBD 1, PSA 92.91, QED 0.38
Compound (SMILES): CCOc1cc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2cc1F
InChIKey: XUPDHLLJHKURRW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 445.5, ALogP 5.47, HBA 5, HBD 3, PSA 88.17, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: TUBKYOKLJIXJLU-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 511.5, ALogP 5.6, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): C[C@@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(N3CC(F)(F)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: PABIJYBKZGVHHY-KRWDZBQOSA-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 nM (pChEMBL 7.170000076293945)
Descriptors: MW 535.62, ALogP 3.29, HBA 7, HBD 3, PSA 114.87, QED 0.48
Compound (SMILES): CCCN(CCC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: FRJXYROFLQMPJY-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 = 527.9 nM (pChEMBL 6.28000020980835)
Descriptors: MW 299.4, ALogP 1.99, HBA 3, HBD 2, PSA 92.5, QED 0.84
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCCCN(C)C)ncc2c1
InChIKey: XUZGLJHOFPPBEF-KRWDZBQOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.61, ALogP 4.64, HBA 7, HBD 4, PSA 93.54, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: ILVHCVVAHRJFCP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 534.43, ALogP 3.59, HBA 7, HBD 6, PSA 181.97, QED 0.18
Compound (SMILES): CN(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(=O)NCc1cn(C)cn1
InChIKey: WWJHPAXOEKGLAU-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 481.52, ALogP 5.32, HBA 3, HBD 2, PSA 65.95, QED 0.39
Compound (SMILES): Cc1ccc(/N=N\c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1
InChIKey: WMNPFYSBCBJSHJ-RQZHXJHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 418.49, ALogP 6.27, HBA 5, HBD 1, PSA 80.48, QED 0.42
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)OCCCO6)CC4)ccc3C2=O)C(=O)N1
InChIKey: CNFNRBXTXHAUHB-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 489.57, ALogP 2.99, HBA 6, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccnc(F)c4F)cc3F)n2)cc1
InChIKey: NTIDNPBUCIWDHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 436.37, ALogP 5.45, HBA 6, HBD 2, PSA 86.52, QED 0.32
Compound (SMILES): CC(=O)N1CCC(Oc2cccc3cnc(Nc4cnn(C)c4)nc23)CC1
InChIKey: UHCBMMKCQYHWNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.43, ALogP 2.5, HBA 7, HBD 1, PSA 85.17, QED 0.76
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(N3CCC(F)CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: HPLJKBKFBAMWES-SETSBSEESA-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 552.7, ALogP 2.95, HBA 7, HBD 2, PSA 93.94, QED 0.61
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3COC3)nc2N2CCC3(CC2)CC3)c1
InChIKey: SFBUWXHAINRYLJ-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 513.66, ALogP 3.6, HBA 7, HBD 3, PSA 112.66, QED 0.52
Compound (SMILES): CCOC(=O)CC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: GULORFZLOFLDRY-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 422.57, ALogP 4.32, HBA 4, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): CN(C)Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: GYLYZCJMCWPNGZ-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 447.54, ALogP 2.31, HBA 8, HBD 1, PSA 98.06, QED 0.57
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: CXBJHJKWSXRHJC-WWKQKWDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1571.81
Compound (SMILES): COc1cc(N(C(=S)NCCCn2cncc2C)C2CCCCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: YGGDUHOLKMQEPM-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 550.77, ALogP 5.68, HBA 7, HBD 2, PSA 90.46, QED 0.21
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2coc(C(F)(F)F)n2)c1
InChIKey: ACGZQFYRCCOVOY-SNVBAGLBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.34, ALogP 3.42, HBA 6, HBD 1, PSA 85.84, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)Nc1ccc2c(c1O)S(=O)(=O)CC=C2
InChIKey: ZXHVXVYEKBHVGU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 399.25, ALogP 4.14, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ONOJPMPISJRECC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.43, ALogP 3.81, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@@H](C)CC(=O)N3)CCC2
InChIKey: XZQSPHYHBYGJPB-INIZCTEOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human CREBBP by alpha screen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.53, ALogP 3.41, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1)[C@@H](C)OP(=O)(O)O
InChIKey: BOSAPELIHBBTDT-WOWOAPDMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 866.93, ALogP -3.12, HBA 14, HBD 10, PSA 334.22, QED 0.03
Compound (SMILES): Cl.Cl.NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNCCN4)ccc23)c1
InChIKey: JBQACFCHVSXQNN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 608.71, ALogP 2.61, HBA 7, HBD 4, PSA 121.49, QED 0.3
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CNC(=O)Cc4cccc(N5CCC5)n4)c3)c3ncnc(N)c23)n1
InChIKey: YFTYGMNQQCMAMX-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 494.56, ALogP 2.26, HBA 10, HBD 2, PSA 132.67, QED 0.35
Compound (SMILES): Clc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN3CCCC3)cc2)cc1
InChIKey: SPBCLBNPFGRVRW-KARKAFJISA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity towards FOXM1 (unknown origin) measured by FRET assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.16, ALogP 8.63, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): CC(=O)N[C@H]1Cc2cccc(c2)OC/C=C/COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)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)NC1=O
InChIKey: AHQQBAGWGZGDSP-XKAFMRQESA-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 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1618.96
Compound (SMILES): CN(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: OXKRVGZLVQWDHU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 381.89, ALogP 2.71, HBA 4, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CC(CC(=O)N[C@H]1CCNC1=O)c1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIKey: NFTLLEITAGWWNE-KLLZUTDZSA-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 3.75, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3Cl)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: WXUOMYZUSKPSJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 569.02, ALogP 5.39, HBA 9, HBD 2, PSA 120.26, QED 0.17
Compound (SMILES): O=C1CCCc2c1cnn2CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: KVEBTYDUTXLPGE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.41, ALogP 1.75, HBA 5, HBD 0, PSA 58.44, QED 0.86
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: KOOJGNOHZXCBLG-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 24710 nM (pChEMBL 4.610000133514404)
Descriptors: MW 490.4, ALogP 5.47, HBA 4, HBD 0, PSA 47.36, QED 0.33
Compound (SMILES): O=C(Nc1ccnc(N2CC(F)C2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: LDCGFGYMTCMTBD-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 504.59, ALogP 2, HBA 8, HBD 3, PSA 127.76, QED 0.5
Compound (SMILES): N#CCCN1CCC2CCN(c3ncnc4[nH]c5cc(F)ccc5c34)C2C1
InChIKey: XCDBSWDDKSJURQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 2668 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.43, ALogP 3.06, HBA 5, HBD 1, PSA 71.84, QED 0.77
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1SC[C@@H](N)[C@H]1O
InChIKey: MEYWNRDHEXYZIX-VISXPRAWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from recombinant human A1 adenosine receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 266.33, ALogP -0.2, HBA 8, HBD 3, PSA 101.88, QED 0.69
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCCC(O)(CO)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: CRVOFYHTWSOKLB-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 = 114.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 524.67, ALogP 2.62, HBA 9, HBD 5, PSA 134.08, QED 0.35
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CCCC3)nccc12
InChIKey: AWTONMHYTKKOJL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 283.4, ALogP 4.06, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CN1C(=O)N/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O
InChIKey: JRTWICWVHKUZKO-UKTHLTGXSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 311.3, ALogP 1.7, HBA 4, HBD 2, PSA 91.64, QED 0.67
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC(F)(F)C(O)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: BWRPLKYLVIZODK-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 577.55, ALogP 3.71, HBA 7, HBD 1, PSA 83.72, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cnc(C(F)(F)F)[nH]c1=O
InChIKey: GHQJFPAODGNUHF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 415.37, ALogP 4.03, HBA 4, HBD 2, PSA 84.08, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cc(C(O)c3ccccc3)[n+]([O-])cc2C1
InChIKey: OPDNEMLZOBZWHA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.49, ALogP 2.76, HBA 6, HBD 1, PSA 110.58, QED 0.37
Compound (SMILES): CC(C)C1CCN(c2nc(NC(C)(C)CO)cnc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
InChIKey: FRCVYHMRCROVGI-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 546.74, ALogP 3.86, HBA 8, HBD 4, PSA 136.55, QED 0.37
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3cccc(Cl)c3)c2c1
InChIKey: YIFWBBGLPXYSFV-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 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.88, ALogP 3.83, HBA 3, HBD 4, PSA 85.29, QED 0.3
Compound (SMILES): COc1cccc(-c2cccc(-c3ccc(CNCCO)c(OC)n3)c2C)c1
InChIKey: UGWXAAXHNQTDBD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 378.47, ALogP 3.82, HBA 5, HBD 2, PSA 63.61, QED 0.58
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)cc1C1CC1
InChIKey: FNQRSRPFLBESTI-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 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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.52, ALogP 4.5, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(-n2nc3c(=O)[nH]nc(N)c3c2-c2oc3cc(C(=O)Nc4ccccc4)ccc3c2C)cc1
InChIKey: SQABTHYHZJAOQS-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human DDR1 (492 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 533.55, ALogP 4.62, HBA 8, HBD 4, PSA 160.93, QED 0.25
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2cccc(S(N)(=O)=O)c2)nc1C
InChIKey: CELALJBVZFNKGL-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 = 4338.7 nM (pChEMBL 5.360000133514404)
Descriptors: MW 335.39, ALogP 1.69, HBA 5, HBD 3, PSA 127.07, QED 0.79
Compound (SMILES): CCc1cc(N2CCC2)nc2cc(OCc3cncc(-n4cc(C5CCCO5)c5c(N)ncnc54)c3)cc(F)c12
InChIKey: IYLVXRPTRVAFJZ-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 539.62, ALogP 5.29, HBA 9, HBD 1, PSA 104.21, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CC5CCNC5C4)c3)cc2C1
InChIKey: JBFLDGZCGFUJFI-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 = 1 nM (pChEMBL 9)
Descriptors: MW 543.65, ALogP 3.32, HBA 8, HBD 2, PSA 111.8, QED 0.38
Compound (SMILES): O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1)c1sc(-c2ncccn2)nc1C(F)(F)F
InChIKey: FGPQIEDRTXLBES-HNNXBMFYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.93, ALogP 4.08, HBA 7, HBD 1, PSA 80.24, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
InChIKey: UVPXCTIIUXCMDY-RRPNLBNLSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 540.67, ALogP 2.47, HBA 4, HBD 6, PSA 163.19, QED 0.08
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C(=O)O)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: ZKJBVLDYYTVASX-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 461.52, ALogP 2.53, HBA 5, HBD 2, PSA 107.02, QED 0.66
Compound (SMILES): Cn1c(=O)cc(NCC2CC2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIKey: OYHXEQCKPQBDTG-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 423.86, ALogP 3.72, HBA 7, HBD 3, PSA 120.04, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccccc3O)c2)cc1
InChIKey: MCVBYWZUEUNVKU-AATRIKPKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): CCCCCC(C)Nc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: XWOMWZCPRWXHCS-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.64, ALogP 7.31, HBA 9, HBD 2, PSA 125.11, QED 0.18
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: RJGNSMAVUQZRFP-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.57, ALogP 4.51, HBA 6, HBD 1, PSA 102.31, QED 0.33
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C6CCC6)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: GSRCYPIFXNPTQQ-VGSCBBJJSA-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 542.6, ALogP 2.89, HBA 12, HBD 4, PSA 158.39, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIKey: WNYCRTODSXZWIK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.56, ALogP 4.06, HBA 9, HBD 1, PSA 126.33, QED 0.42
Compound (SMILES): Cc1cc2c(N)ncnc2n1[C@@H]1C[C@H](COc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: KCXCAOWMLVLPML-HSGBFHSBSA-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 420.47, ALogP 1.81, HBA 9, HBD 4, PSA 145.33, QED 0.39
Compound (SMILES): CCc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: IJLQNVHOZCJBTN-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 469.6, ALogP 4.76, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc([C@](O)(CO)C(F)(F)F)nc2N2CCC3(CC2)CC3)n1
InChIKey: ZYRMMCJZPJZNTL-XMMPIXPASA-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 = 115.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 571.62, ALogP 2.93, HBA 8, HBD 4, PSA 144.75, QED 0.4
Compound (SMILES): Cc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: YOUQMOHIKRNATM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.42, ALogP 2.54, HBA 7, HBD 2, PSA 113.29, QED 0.62
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)Cc2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: QTDIENUOCLKLPR-RXYZOABWSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 555.98, ALogP 3.53, HBA 5, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NCCO)cc2N2CCC3(CC2)CC3)c1
InChIKey: IFYDJEUTCHTOAE-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 564.73, ALogP 2.67, HBA 7, HBD 4, PSA 144.91, QED 0.37