lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: OIRZOPQYQZBRHB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 423.49, ALogP 2.61, HBA 6, HBD 1, PSA 94.75, QED 0.69
Compound (SMILES): Cc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)c1
InChIKey: QDBYXSKOJNEYQG-WTQRLHSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 366.51, ALogP 3.78, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4CCCC4C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: VLYUKMZOPSPGPS-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 441.54, ALogP 3.34, HBA 5, HBD 2, PSA 82.5, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)[C@@H](N)Cc2c[nH]cn2)cc1
InChIKey: OQORNHPBEXCGAW-AWEZNQCLSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 288.35, ALogP 0.65, HBA 4, HBD 3, PSA 93.03, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc(-c3ccc(CN[C@H]4CC[C@@H](O)C4)s3)c2)c1
InChIKey: GLCLKGUDXSQMQV-RVSNTGDXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.66, ALogP 5.18, HBA 5, HBD 4, PSA 90.46, QED 0.35
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(C6CCOCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: JZDVDJUAHRWFGW-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 532.61, ALogP 4.82, HBA 10, HBD 1, PSA 118.79, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)c(C)nc5c4)n3)nc2)CC1
InChIKey: BXENBMCFYWCMMY-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 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 472.57, ALogP 4.12, HBA 8, HBD 1, PSA 82.96, QED 0.45
Compound (SMILES): O=C(Nc1cccc(N2CCOCC2)n1)c1ccc([C@@](O)(CO)C(F)(F)F)nc1N1CCC2(CC1)CC2
InChIKey: LXBQBHZVCOAZMX-DEOSSOPVSA-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 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 521.54, ALogP 2.69, HBA 8, HBD 3, PSA 111.05, QED 0.53
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCCCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: DFAWJGMFRBSMJM-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 534.71, ALogP 5.52, HBA 7, HBD 2, PSA 107.53, QED 0.28
Compound (SMILES): Nc1cc(-c2ccc3sccc3c2)cc(N)n1
InChIKey: WFESKHXGCITNHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.69
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: OJSWNBSTDSTLPO-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 = 173.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 473.47, ALogP 2.99, HBA 10, HBD 4, PSA 162.28, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2nc(N)nc(-c3ccccc3)c2C#N)c1
InChIKey: SZQFSZMJTLCNNM-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 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 332.36, ALogP 3.28, HBA 6, HBD 1, PSA 94.05, QED 0.79
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: AQKRJVWNSBVYIZ-UHFFFAOYSA-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 = 8.91 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.48, ALogP 3.59, HBA 6, HBD 3, PSA 104.86, QED 0.34
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](COCc2ccccc2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: SDQKZQAVJGNQJF-GSDHBNRESA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 614.62, ALogP 3.54, HBA 7, HBD 3, PSA 135.72, QED 0.25
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(C(F)(F)c4nncn4C)CC3)c2)nc(C2CC2)n1
InChIKey: OZNPIBOVYXRQOZ-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 424.46, ALogP 3.87, HBA 6, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2cccnc2)[C@@H](O)[C@H]1O
InChIKey: HFITZPAHQARGSO-XZDPQHSOSA-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 339.4, ALogP 1.32, HBA 7, HBD 3, PSA 110.08, QED 0.66
Compound (SMILES): Cc1cc(N(C)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1/C=C/C(=O)O
InChIKey: QFIXWGGOQQEVJG-YRNVUSSQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.49, ALogP 6.18, HBA 4, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3ccccc23)cc1
InChIKey: UNCZMIFVJLNKAJ-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.45, ALogP 4.93, HBA 4, HBD 3, PSA 78.94, QED 0.44
Compound (SMILES): O=C(NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC[C@@H]1CO
InChIKey: OOWYMHRDEXOGEM-IDHHARJASA-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 457.5, ALogP 4.91, HBA 2, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): CC1(C)CN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S(=O)(=O)N1
InChIKey: VYMHXRQVMRBRMZ-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 = 10.32 nM (pChEMBL 7.989999771118164)
Descriptors: MW 485.6, ALogP 2.57, HBA 9, HBD 3, PSA 124.75, QED 0.38
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: VTELDULEAOXXCR-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 = 5284 nM (pChEMBL 5.28000020980835)
Descriptors: MW 343.41, ALogP 1.04, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): CC(C)C[C@H](NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Cl)cc1OCc1ccc2nonc2c1)C(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: TUQOYYNKFUBOBC-SZAHLOSFSA-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 blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 1580.5 nM (pChEMBL 5.800000190734863)
Descriptors: MW 733.69, ALogP 8.47, HBA 8, HBD 3, PSA 135.81, QED 0.09
Compound (SMILES): C=CCC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: XAQHZUWFFBGXRB-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 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 415.52, ALogP 5.03, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: RVBOVQZYZBAOSV-LSEJGAGWSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-COV2 spike protein mediated infection of human ACE2 expressing cells
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 3589.2
Compound (SMILES): Cc1ccc(F)c(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)c1
InChIKey: ZGPJOPWGDZZTHH-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.5, ALogP 1.18, HBA 7, HBD 1, PSA 109.27, QED 0.66
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)Nc1cc(-n2cnc(C)c2)cc(C(F)(F)F)c1
InChIKey: SCCHLRHBQIANEW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human Gal4-fused TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP16 assessed as repressor activity of receptor by measuring decrease in reporter activity measured after 14 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.81, ALogP 4.7, HBA 5, HBD 2, PSA 82.17, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(n1)oc1c(NC3CCC3)ncnc12
InChIKey: YQYYNPJSSNFDBB-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 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 268.32, ALogP 3.35, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4C[C@@H](F)[C@@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: FKYQKEPZOSULON-IEKZBVHVSA-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 517.53, ALogP 3.86, HBA 6, HBD 1, PSA 74.49, QED 0.5
Compound (SMILES): C[C@@H](O)CNC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: RTEONUYKUFUGPQ-AXAPSJFSSA-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 418.42, ALogP 4.61, HBA 3, HBD 3, PSA 74.35, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2cc(-c3ccc(C(F)(F)F)cc3)ncc2F)cc1
InChIKey: GSDMMZNFXXMWET-ZZXKWVIFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 402.35, ALogP 5.2, HBA 3, HBD 2, PSA 62.22, QED 0.36
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(OCC(F)F)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: VZZPXKPSDDZSJI-GFCCVEGCSA-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 481.43, ALogP 4.38, HBA 6, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: NLYAPVAELRSSDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 465.56, ALogP 2.83, HBA 10, HBD 3, PSA 112.47, QED 0.37
Compound (SMILES): CC(C1CC1)N(C)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: JZIAICNDEWWIOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.61, ALogP 3.76, HBA 5, HBD 1, PSA 78.67, QED 0.73
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(-c3cccc4cnn(C)c34)cc2=O)CC1)c1ccccc1
InChIKey: LMBBGTNHFCLGPB-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 485.59, ALogP 3.34, HBA 7, HBD 1, PSA 93.25, QED 0.45
Compound (SMILES): c1cc(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)cn2)c2cn[nH]c2c1
InChIKey: CKKNBAPADBMTKH-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 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 410.53, ALogP 4.85, HBA 4, HBD 3, PSA 74.32, QED 0.36
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3nccc(C#N)n3)CC2)cc1
InChIKey: BGHYNDCDORYHON-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.43, ALogP 2.83, HBA 5, HBD 1, PSA 85.15, QED 0.92
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VJWNPRMPVLCACK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 998.42, ALogP 9.48, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): Cc1cc(-c2cccs2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: ANBPWHFMDWQQML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 397.51, ALogP 6.18, HBA 6, HBD 2, PSA 73.63, QED 0.42
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OC(F)(F)C(F)(F)O5)C4)cccc2o1
InChIKey: DGBBPKHWZGNIOT-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 569.49, ALogP 2.97, HBA 8, HBD 1, PSA 122.41, QED 0.38
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: SYGBGJUAXSCMIQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 426.52, ALogP 3.79, HBA 7, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: QKWOMHVPTCUCFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 551.43, ALogP 5.95, HBA 6, HBD 1, PSA 64.86, QED 0.31
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: ZEIIEAHVFXVYNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.8, ALogP 6.45, HBA 6, HBD 1, PSA 79.26, QED 0.15
Compound (SMILES): Fc1cc(-c2ccc3c(n2)[nH]c2ccncc23)ccn1
InChIKey: JUPWIBZGGFVBCU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [3H]PI-2620 from Tau in human brain homogenate incubated for 60 mins by radioligand binding assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 264.26, ALogP 3.31, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): O=C(NCc1ccc2cc(CNCc3ccccc3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: CKTQBGQXTAOTEX-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 = 9.86 nM (pChEMBL 8.010000228881836)
Descriptors: MW 437.5, ALogP 3.4, HBA 5, HBD 3, PSA 91.29, QED 0.36
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC
InChIKey: UCSYKUAZQWUWGJ-SNVBAGLBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 406.41, ALogP 4.73, HBA 6, HBD 2, PSA 82.29, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(C)(=O)=O)CC3)cc2)nc2c1COC2
InChIKey: URCNUKHUJIZKPS-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 560.68, ALogP 4.27, HBA 9, HBD 1, PSA 120.68, QED 0.4
Compound (SMILES): CCc1cc(OC)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: CKVVLSFBFGURIN-DEOSSOPVSA-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 496.57, ALogP 4.95, HBA 9, HBD 1, PSA 110.2, QED 0.34
Compound (SMILES): O=C(NCc1c(F)cccc1F)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: IAVQJNBHCJJIGA-MUUNZHRXSA-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 508.57, ALogP 4.1, HBA 5, HBD 2, PSA 87.46, QED 0.54
Compound (SMILES): Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc1c[nH]cn1
InChIKey: IOYFYUOBKSQTFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.36, ALogP 3.19, HBA 7, HBD 3, PSA 90.99, QED 0.48
Compound (SMILES): C[C@@H]1CO[C@@H](C)CN1c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: FHCPZGJSYYLRRY-UXHICEINSA-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.67, ALogP 3.91, HBA 8, HBD 3, PSA 102.85, QED 0.52
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)OC(C)(C)C)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: UNIMPQSEQKJNAT-ASVWTAOFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 748.19, ALogP 5.54, HBA 8, HBD 3, PSA 149.13, QED 0.17
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NC2CC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: VLHLMXIKOMVNJZ-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.51, ALogP 5.5, HBA 9, HBD 2, PSA 125.11, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)ncnc43)CC2)cc1
InChIKey: UBDFPPBULIYROT-XBXGTLAGSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.43, ALogP 2.79, HBA 7, HBD 2, PSA 107.95, QED 0.73
Compound (SMILES): COCC1CCN(c2nc(NC(C)(C)CO)cnc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
InChIKey: NGKIPGJTNAROBG-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 548.71, ALogP 2.85, HBA 9, HBD 4, PSA 145.78, QED 0.35
Compound (SMILES): Cc1cc(C)n(-c2nc(N)cc(Nc3ccc(F)c(Cl)c3)n2)n1
InChIKey: QJCKKQAOHOPXCM-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 332.77, ALogP 3.4, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): Cc1conc1C[C@@H](C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ZBYUPJQFQJKKTD-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.4, ALogP 5.51, HBA 3, HBD 0, PSA 46.34, QED 0.58
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12
InChIKey: LZYWVOKHWFMDJU-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.39, ALogP 3.08, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: UWAKJKCVAYLAME-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 324.43, ALogP 3.56, HBA 3, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc32)CC1
InChIKey: QCVHZSZZNBLKBV-ZFLVPXINSA-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 1078.39
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: HRXQGTQIQVBOLN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.49, ALogP 2.52, HBA 8, HBD 1, PSA 108.39, QED 0.61
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4(C3)CC(F)(F)C4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: IIXPKVUTHIPGJC-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 463.49, ALogP 3.34, HBA 5, HBD 2, PSA 82.5, QED 0.48
Compound (SMILES): COc1ccccc1-c1nccc2c1CN(c1ccc(F)cc1)C2=O
InChIKey: ZUDKNNCYJMCVPR-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.35, ALogP 4.06, HBA 3, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccc(Cl)s2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: RFUNMVOREZXJTE-TUSQITKMSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 649.09, ALogP 4.75, HBA 7, HBD 3, PSA 137.39, QED 0.26
Compound (SMILES): NC(=O)CNC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: FEBVZGUNNWWLPO-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 373.38, ALogP 3.57, HBA 2, HBD 3, PSA 70.91, QED 0.64
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4C[C@@H](O)[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: FKYQKEPZOSULON-DURYTUKUSA-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 517.53, ALogP 3.86, HBA 6, HBD 1, PSA 74.49, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCC(O)C(F)(F)F)c1
InChIKey: SCIDLAXLTFGZST-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 572.61, ALogP 3.06, HBA 8, HBD 4, PSA 141.09, QED 0.34
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: USJRBXULTDGILU-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 334.42, ALogP 3.04, HBA 4, HBD 0, PSA 60.23, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(C#N)C2)n1
InChIKey: ALZCTWKWKFMZGT-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 525.64, ALogP 2.11, HBA 9, HBD 3, PSA 151.55, QED 0.47
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12
InChIKey: XSSVQBRBIVEDFV-BOZXGXCHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as reduction in p-nitrophenol release incubated for 30 mins by absorbance based analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.46, ALogP 3.58, HBA 6, HBD 0, PSA 78.9, QED 0.32
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: QKWNZGZXTOQLON-WPUDHWPRSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 11777 nM (pChEMBL 4.929999828338623)
Descriptors: MW 659.77, ALogP -1.23, HBA 10, HBD 9, PSA 257.59, QED 0.06
Compound (SMILES): FC1(F)CC(CNCc2cc3ccc(Cc4cn(-c5cccc6[nH]ncc56)nn4)cc3[nH]2)C1
InChIKey: ZVIAYUOYKHFOPG-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 = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.49, ALogP 4.35, HBA 5, HBD 3, PSA 87.21, QED 0.35
Compound (SMILES): Cc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1F
InChIKey: CBYUCXMJCAPTDE-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 449.53, ALogP 3.27, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: REZHGKKBARSAKU-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 528.68, ALogP 3.4, HBA 8, HBD 2, PSA 116.76, QED 0.56
Compound (SMILES): O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: XBJIOEWUDKVCQA-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 388.84, ALogP 4.16, HBA 6, HBD 1, PSA 90.06, QED 0.39
Compound (SMILES): COc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: JREJWPGPNAQDPQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.63, ALogP 5.47, HBA 9, HBD 4, PSA 144.32, QED 0.24
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1cccc(-c2c(C)nnn2C2CCNCC2)n1
InChIKey: ZTOZKPMRBSUSPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 391.52, ALogP 4.8, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIKey: YBIAPQMODPOASP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 219.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.36, ALogP 3.36, HBA 7, HBD 1, PSA 95.58, QED 0.55
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: HAILZHAXIWTIJY-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 541.95, ALogP 3.6, HBA 5, HBD 3, PSA 113.6, QED 0.43
Compound (SMILES): CCc1cc([C@]2(c3ccc(F)c(-c4cccnc4C(F)F)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIKey: KCAUVZVHEBQUAP-VWLOTQADSA-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/Asn-Leu mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.5, ALogP 4.38, HBA 5, HBD 1, PSA 84.47, QED 0.58
Compound (SMILES): CCCN1CCN(C(=O)c2ccccc2Cl)C(c2ccccc2)C1
InChIKey: YFBXIICBAUENSO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 342.87, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cn1cnnc1[C@@H]1C[C@@H]1c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIKey: JTHLGCZMRQAPGA-ZIAGYGMSSA-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 426.4, ALogP 4.23, HBA 5, HBD 2, PSA 88.49, QED 0.51
Compound (SMILES): CN(OC1CCOC1)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: VYMYKLWMXAXPNQ-UHFFFAOYSA-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 days by QuantiGene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.87, ALogP 2.45, HBA 5, HBD 2, PSA 99.79, QED 0.74
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ncon5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HXXJWEVZPRUIGJ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.45, ALogP 1.21, HBA 7, HBD 1, PSA 108.64, QED 0.76
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(C(F)(F)F)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: UPLIKQBLXGXNNM-UZLBHIALSA-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 449.4, ALogP 2.9, HBA 3, HBD 4, PSA 94.22, QED 0.45
Compound (SMILES): CC(=O)NCCNCc1ccnc(NC(=O)c2cccc(-c3ccccc3)c2Cl)c1
InChIKey: VHAMOVQUBMFFIW-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 = 894.03 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.92, ALogP 3.88, HBA 4, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CNc1ccc2ccc(OCc3cc(-n4cc(Cl)c5c(N)ncnc54)ncn3)cc2n1
InChIKey: IANJGIOSAXNQRI-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 432.88, ALogP 3.62, HBA 9, HBD 2, PSA 116.66, QED 0.43
Compound (SMILES): CNCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: QZUFETMRVADYPX-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 = 100 nM (pChEMBL 7)
Descriptors: MW 451.55, ALogP 2.91, HBA 6, HBD 1, PSA 80.76, QED 0.62
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N
InChIKey: FHQQDTPXSJNQCO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 370.42, ALogP 2.63, HBA 6, HBD 2, PSA 113.38, QED 0.58
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CO)c2)n1)OCC
InChIKey: HRWWSLOOYSKNMT-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 581.58, ALogP 4.31, HBA 11, HBD 2, PSA 155.28, QED 0.26