lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1)OCCCCCCCCCCCCCC.Cl
InChIKey: UMMJDFSVJWUREF-RVACUMEASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 746.18, ALogP 11.33, HBA 6, HBD 3, PSA 111.91, QED 0.06
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: KHIWVHWOVLFXIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.5, ALogP 3.78, HBA 8, HBD 2, PSA 127.41, QED 0.4
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
InChIKey: OQKZCHBURWTIEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR Del E746/A750 mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.55, ALogP 4.28, HBA 9, HBD 3, PSA 141.55, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JXVNVBAOGBNUED-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.45, ALogP 1.24, HBA 6, HBD 3, PSA 127.59, QED 0.58
Compound (SMILES): CN(C)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: CAPJNGZFHIACFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.39, ALogP 5, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: RFYULPDZVNQRPF-BDSADFTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1195.87
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: DCZQJUHUIQZOIB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QYENXTYKACLCGO-BZSNNMDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Abz-SVTLQSG-Y(NO2)-R as substrate incubated for 10 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.48, ALogP 1.54, HBA 5, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1-n1cc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIKey: BWMZWTSNHQZTLZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 405.91, ALogP 4.06, HBA 6, HBD 0, PSA 74.08, QED 0.65
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)c2)CC1
InChIKey: CAQPJACOYCYQDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: QZOBWRFYLHQNFG-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.52, ALogP 2.26, HBA 6, HBD 3, PSA 96.27, QED 0.69
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCSCC4)cn3)ncc2Cl)c1
InChIKey: LZJJKANATVKZKL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1482 nM (pChEMBL 5.829999923706055)
Descriptors: MW 466.92, ALogP 5.58, HBA 7, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): Cc1cc(/C=C2\Oc3cc(OCCC(C)C)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: UYYPOQGMTWWDEV-XKZIYDEJSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 438.52, ALogP 5.59, HBA 5, HBD 1, PSA 82.06, QED 0.54
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CC3(C#N)CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QBKPVUOATLEJDS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 589.51, ALogP 4.12, HBA 6, HBD 2, PSA 127.57, QED 0.49
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: NRQBIXPRZQFYDO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition West Nile virus NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 440.55, ALogP 4.91, HBA 6, HBD 2, PSA 86.2, QED 0.42
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C)c1
InChIKey: QKAPFUYAAPPCDI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin O-deethylation by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.4, ALogP 3.55, HBA 4, HBD 2, PSA 75.6, QED 0.7
Compound (SMILES): NC(=O)C1CN(C(=O)c2ccc(CCl)cc2)c2ccccc2O1
InChIKey: MMOXXAQFPVOMJL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 330.77, ALogP 2.32, HBA 3, HBD 1, PSA 72.63, QED 0.88
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(N4CCOCC4)c3c2)cnc1Cl)c1ccccc1
InChIKey: LXWMLQCBWUVOFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 481.97, ALogP 3.98, HBA 7, HBD 1, PSA 97.31, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCC/C=C\COc3cccc2c3)cc1OC
InChIKey: YBURQPQNUVSQHI-GTKPNJOPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13
InChIKey: BEXKSZVHHBDOBF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using Luciferin-ME as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.61, ALogP 3.46, HBA 8, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)C(F)(F)F
InChIKey: YJTHKEYGLMPNKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 414.46, ALogP 2.88, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Cc1c(NC(=O)Oc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: DUMTXAWBOUWTDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped- flow CO2 hydration assay
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 346.36, ALogP 3, HBA 5, HBD 2, PSA 111.63, QED 0.76
Compound (SMILES): Fc1c(-c2cncc(C(F)F)c2)ccc2ncc3nnc(C4CCOCC4)n3c12
InChIKey: MARCOVIACRTERD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(Br)cc2)cc1
InChIKey: GUMARMMVWUYAHQ-MFOYZWKCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki = 7184 nM (pChEMBL 5.139999866485596)
Descriptors: MW 382.24, ALogP 1.86, HBA 4, HBD 2, PSA 101.62, QED 0.62
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NC[C@H](C)c1ccccc1
InChIKey: VCBVQPPOGCHJKE-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 390.58, ALogP 2.55, HBA 4, HBD 4, PSA 101.35, QED 0.25
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCNCC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: FSEJTXYPUWBYGR-SZMVWBNQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.56, ALogP 3.97, HBA 6, HBD 3, PSA 75, QED 0.7
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H](C(C)C)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: YFLILZVOXOWUIT-QLXARGDVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 591.93, ALogP 6.31, HBA 3, HBD 3, PSA 72.69, QED 0.3
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: BQSAJTFFAAGPLU-ZCIWVVNKSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 504.59, ALogP 3.35, HBA 10, HBD 4, PSA 140.57, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NPTYEQVKIVHBRN-HVRNLMOBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 765.92, ALogP 0.75, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Cc1cc(CNC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)ncc1-c1cn(C)nc1C
InChIKey: FBOYGPXCZNJDGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 428.32, ALogP 4.82, HBA 4, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): CC(=O)NCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ZEJCAGXTFKSKNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.8, ALogP 2.92, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): COc1cc2c(cc1OCCCCCCC(=O)O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIKey: MIFZWMQBSLOWDW-IBGZPJMESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.39, HBA 6, HBD 2, PSA 115.06, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: ZJGZDAGZMPYZKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 540.69, ALogP 5.39, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: CWGGAJOYHPQCLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 506.58, ALogP 2.97, HBA 8, HBD 3, PSA 98.31, QED 0.53
Compound (SMILES): CCC(C)(NC(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12)C(=O)O
InChIKey: ATBPUXQNMPYSAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.81, ALogP 4.88, HBA 3, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FOYLSLPDWIFBSQ-WLYMSNLHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 930.17, ALogP 0.95, HBA 12, HBD 9, PSA 280.52, QED 0.04
Compound (SMILES): COc1cc2nc(-c3cc(C)oc3C)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: ITJOEFMVQWOXCL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 532.6, ALogP 4.37, HBA 10, HBD 3, PSA 134.87, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Oc5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: OLGHHCBVTKMRAO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Mus musculus
UniProt: P06151
Assay: Inhibition of recombinant mouse LDHA expressed in BL21 gold (DE3) using sodium pyruvate as substrate preincubated for 10 mins followed by sodium pyruvate and NADPH addition
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 733.74, ALogP 5.44, HBA 11, HBD 4, PSA 216.27, QED 0.12
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCNC(=N)NCCC[C@H](C(=O)N[C@@H](CCCCNC(=O)c2cnco2)C(N)=O)NC1=O
InChIKey: VFXVWVOWASHEBB-XKDOBVCESA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) by In-gel fluorescence analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 813.91, ALogP -1.23, HBA 12, HBD 11, PSA 321.09, QED 0.11
Compound (SMILES): COc1ccc2c(c1)c1cnccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: BTQBWKICBNYTJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.55, ALogP 6.42, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Cl)n2)cc1
InChIKey: CAHNFGYWMWNXMR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 435.84, ALogP 4.86, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(C(F)(F)F)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LJQWXHLFMZEXSX-BNZUBNTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 630.75, ALogP 7.72, HBA 5, HBD 1, PSA 42.96, QED 0.28
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)C1CC(C)=CC(C3)C1.Cl
InChIKey: KCMWKNABWVNMDK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 280.37, ALogP 3.82, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCCCCCCCCCCCCCC.Cl
InChIKey: VUYOPQQDOWYVNL-MXXQITSTSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin) in HEK-Blue-hTLR2 cells assessed as inhibition of TNFalpha-induced NFkappaB activation pretreated for 2 hrs followed by incubation with TNFalpha for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 835.22, ALogP 12.68, HBA 6, HBD 3, PSA 123.19, QED 0.06
Compound (SMILES): COc1cc2c(NCC3CCC(C(=O)NO)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: OQXGDFSYMGTLHG-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/human N-terminal GST-agged NCOR2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 536.67, ALogP 5.4, HBA 8, HBD 3, PSA 109.09, QED 0.17
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C2c3ccccc3-c3ccccc32)cc1
InChIKey: PYZJPEWEPWYUCV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.59, ALogP 4.8, HBA 3, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1
InChIKey: MMYWILWEDPWJHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 576.7, ALogP 7.05, HBA 7, HBD 0, PSA 70.21, QED 0.21
Compound (SMILES): COc1ccccc1C1CC1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KUSJEHNHUDFZIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 378.47, ALogP 3.7, HBA 4, HBD 2, PSA 63.35, QED 0.56
Compound (SMILES): CO[C@H]1CC[C@@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1
InChIKey: JPOWZUHXAXNZNE-XFHMXUHZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.44, ALogP 4.95, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCn1cnc(NC(=O)c2cc3c(nc2OC)nc(C(O)(c2ccc(OC(F)F)cc2)c2ccccc2F)n3CC)n1
InChIKey: FBWCQYAZODUEFO-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into histones by microbeta scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 581.56, ALogP 4.35, HBA 10, HBD 2, PSA 129.21, QED 0.25
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCC(C)(C)O)ccc3C)cnc2N)s1
InChIKey: GLNUMAOLJXQNNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.59, ALogP 2.91, HBA 8, HBD 3, PSA 131.09, QED 0.51
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2N)c1
InChIKey: OIVIUWLZJLMQOZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.5, ALogP 3, HBA 8, HBD 1, PSA 109.33, QED 0.68
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3ccccc3)CC2)N1
InChIKey: GYKPTYVBUHPMNZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fluorescent substrate using as TBIS-1 substrate incubated for 180 mins by biochemical assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.36, ALogP 0.32, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: DHXAFRBSJGTAFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.03, ALogP 3.44, HBA 9, HBD 1, PSA 113.32, QED 0.39
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: MKUKBCVJQXCFKM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 518.03, ALogP 5.58, HBA 6, HBD 1, PSA 102.67, QED 0.29
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)noc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: LXRITECWUGVGTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.55, ALogP 1.96, HBA 11, HBD 3, PSA 132.54, QED 0.48
Compound (SMILES): O=C(O)c1cc2cc3cc(C(=O)O)c(=O)oc3c(Br)c2oc1=O
InChIKey: SRBKHPHEDINVQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.09, ALogP 2.06, HBA 6, HBD 2, PSA 135.02, QED 0.51
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOCCCCOc3cccc2c3)cc1OC
InChIKey: PWZDMYVESVBPLA-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 787.99, ALogP 8.64, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): O=c1cc(N2CCOCC2)nc(N2CCCCC[C@@H]2Cc2ccccc2)[nH]1
InChIKey: VMAXCDSINZOJPZ-GOSISDBHSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.48, ALogP 2.6, HBA 5, HBD 1, PSA 61.46, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: UMKHMAZNAYZVDJ-OSMGYRLQSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Mixed inhibition of human KDM4D expressed in Escherichia coli BL21(DE3) using H3(1-21)K9me3 peptide and varying concentrations of 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Michaelis-Menten plot based analysis
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 489.57, ALogP 4.87, HBA 7, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)cc2)ncn1
InChIKey: SIIQKZPELCBJKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.48, ALogP 5.25, HBA 5, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nn2)CC1
InChIKey: XYXQHAUYFPXZQW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 464.88, ALogP 4.18, HBA 8, HBD 2, PSA 82.1, QED 0.58
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c(OC)c1
InChIKey: NKSSXIHSTUHZMZ-QFEZKATASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1544.9 nM (pChEMBL 5.809999942779541)
Descriptors: MW 511.59, ALogP 3.03, HBA 9, HBD 2, PSA 137.9, QED 0.28
Compound (SMILES): O=C(CCn1c2ccccc2c2c[n+](Cc3ccccc3)ccc21)N1c2ccccc2Sc2ccccc21.[Br-]
InChIKey: XMDNJVWLAXFRON-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.66, ALogP 7.35, HBA 3, HBD 0, PSA 29.12, QED 0.23
Compound (SMILES): CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)c1occc1CNc1ccc2nccnc2c1
InChIKey: WHELPQVBBOUXAO-XMMPIXPASA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.53, ALogP 3.63, HBA 6, HBD 3, PSA 116.15, QED 0.35
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(-n3cc(Cl)ccc3=O)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: LKBCBNMJZSQUQN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV08
Assay: Agonist activity at mouse APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 572.04, ALogP 3.94, HBA 10, HBD 1, PSA 129.72, QED 0.32
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCc3cn(CCOc4ccc(Cn5c(-c6ccc(O)cc6)c(C)c6cc(O)ccc65)cc4)nn3)c2)cs1)C1CCCCC1
InChIKey: PCWWNMMGAIOQTB-AUERFDFKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 995.22, ALogP 8.37, HBA 15, HBD 4, PSA 195.19, QED 0.04
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)cc1Br
InChIKey: BPLPIBNWDLPUKP-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Inhibition of tracer K5 binding to NanoLuc-fused CASK (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 610.35, ALogP 4.85, HBA 7, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2C(F)(F)F)n1
InChIKey: GRBXPEMNWYLEBF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 100 uM of conjugated bilirubin by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: JBPWXWQIGDWQHR-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 535.03, ALogP 4.95, HBA 8, HBD 3, PSA 121.5, QED 0.25
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CN(C)C3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GVCDBKPGHJYKCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Mus musculus
UniProt: Q00993
Assay: Inhibition of Axl in mouse BaF3 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 603.63, ALogP 3.37, HBA 10, HBD 1, PSA 114.59, QED 0.34
Compound (SMILES): CN(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)C)cc3O2)cc1
InChIKey: RUTGPFSWZCDEEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.41, ALogP 3.22, HBA 7, HBD 1, PSA 105.61, QED 0.82
Compound (SMILES): O=C(CCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NCZVCWOBWGTWOF-WYDIPWKSSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 893.14, ALogP 6.98, HBA 8, HBD 2, PSA 123.76, QED 0.16
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)F)c3)cc2)ncn1
InChIKey: BAIIHZVEJPNISD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.41, ALogP 4.99, HBA 5, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIKey: TXBGDTQRPFRGCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.51, ALogP 6.17, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: IHRNFMHTWFASRH-GFMRDNFCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.35, ALogP 4.44, HBA 5, HBD 2, PSA 95.83, QED 0.39
Compound (SMILES): CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1
InChIKey: XNGZKSWSWBHYTL-XMHGGMMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 472.63, ALogP 6.04, HBA 5, HBD 1, PSA 53.01, QED 0.19
Compound (SMILES): O=C(O)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: OUULRLPHNTXISN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 monomer transfected in HEK293T cells cotransfected with pFR-Luc-NBRE incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.64, HBA 3, HBD 1, PSA 63.33, QED 0.79
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3cccc(F)c3)ncnc12
InChIKey: DXXQAWREKCQJCS-QGZVFWFLSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residues) co-expressed with N-terminal His-tagged human recombinant INCENP (803 to 918 residues) in baculovirus infected Sf21 cells incubated for 90 mins by mobility shift assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.41, ALogP 2.73, HBA 5, HBD 2, PSA 84.14, QED 0.7
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3ccc(Cl)cc3)C2=O)cc1
InChIKey: HTBOZNXCGZWEQI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for incubated for 1 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 8263.9 nM (pChEMBL 5.079999923706055)
Descriptors: MW 463.92, ALogP 4.03, HBA 4, HBD 2, PSA 89.95, QED 0.31
Compound (SMILES): Cc1ncoc1-c1c(-c2cccc(C#N)c2)nc(N)c2nc(C(N)c3c(F)cccc3F)nn12
InChIKey: KZAQSNJJLYBWHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: HTRF Assay: Assays were conducted in black low volume 384-well polystyrene plates (Greiner 784076-25) in a final volume of 10 μL. Test compounds were first serially diluted in DMSO and 100 nl added to the plate wells before the addition of other reaction components. The final concentration of DMSO was 1%. Tag-Lite® Adenosine A2A labeled cells (CisBio C1TT1A2A) were diluted 1:5 into Tag-lite buffer (CisBio LABMED) and spun 1200 g for 5 mins. The pellet was resuspended at a volume 10.4× the initial cell suspension volume in Tag-lite buffer, and Adenosine A2A Receptor Red antagonist fluorescent ligand (CisBio L0058RED) added at 12.5 nM final concentration. 10 ul of the cell and ligand mix was added to the assay wells and incubated at room temperature for 45 minutes before reading on a PHERAstar FS plate reader (BMG Labtech) with HTRF 337/620/665 optical module. Percent binding of the fluorescent ligand was calculated; where 100 nM of A2A antagonist control ZM 241385 (Tocris 1036) displaces the ligand 100% and 1% DMSO has 0% displacement. The % binding data versus the log of the inhibitor concentration was fitted to a one-site competitive binding model (GraphPad Prism version 7.02) where the ligand constant=12.5 nM and the ligand Kd=1.85 nM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 458.43, ALogP 3.53, HBA 9, HBD 2, PSA 144.94, QED 0.42
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: WLSANAFJWRJWKJ-ORXGBHRDSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat CD73 using [3H]-AMP as substrate by radiometric assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 528.09, ALogP -1.9, HBA 9, HBD 6, PSA 208.61, QED 0.18
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C[C@H]1C(C)C
InChIKey: VCTZIJNTBXMQFE-XFTNXAEASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 523.81, ALogP 4.9, HBA 3, HBD 3, PSA 72.69, QED 0.36
Compound (SMILES): Cc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XTYXCGMXPNCPGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.41, ALogP 1.37, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: QCXSPEMRGSBSEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: IC50 = 150.95 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.36, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: MTLHOQCTPRLPPO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.47, ALogP 2.64, HBA 8, HBD 0, PSA 99.34, QED 0.51
Compound (SMILES): COC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ADCQXLGQCAVTEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 194.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 377.42, ALogP 0.85, HBA 6, HBD 3, PSA 127.59, QED 0.61
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@H](C)NC(=O)C2CN(C)C2)[nH]1
InChIKey: KNJNHAKAIGYVER-LBPRGKRZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cells co-expressing His6-tagged SMRT (1 to 899 residues) using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.44, ALogP 2.37, HBA 5, HBD 2, PSA 83.14, QED 0.73
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1
InChIKey: QTUKOVCDDVJCPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Human 5-HT1A Receptor Binding Assay: Human HEK-293 cell homogenates (36 μg protein) were incubated at 22° C. for 60 minutes with 0.3 nM [3H]8-0H-DPAT (Perkin-Elmer) in the absence or presence of the test compound in a buffer solution containing 50 mM Tris-HCl (pH 7.4), 10 mM MgSO4, 0.5 mM EDTA and 2 μg/ml aprotinine.The non-specific binding value was determined by incubating the same mixture in the presence of 10 μM 8-OH-DPAT, which was used as the standard reference compound and tested in each experiment at several concentrations to obtain a competition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filter (GF/B, Packard) presoaked with 0.3% PEI and rinsed several times with ice-cold 50 mM Tris-HCl using a 96-sample cell harvester (Unifilter, Packard). The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control radioligand specific binding.Data AnalysisBinding assay of [3H] 8-OH-DPAT (0.3 nM) with 5-HT1A receptor in human HEK-293 cell was tested by scintillation proximity assay of membrane. The test compounds were required to be tested at least three times in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value, and then calculated by ChengPrusoff equation to obtain Ki value, and Ki was the inhibition constant.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 477.57, ALogP 4.69, HBA 6, HBD 1, PSA 81.2, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NC(=O)C6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: MKNAYVRLGXNUMN-KRSIGYQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 242.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 540.7, ALogP 5.44, HBA 5, HBD 1, PSA 60.03, QED 0.51
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCC(=O)NO)(C3)C2
InChIKey: CWIKVVHAHBDBDR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.5, ALogP 3.7, HBA 3, HBD 3, PSA 78.43, QED 0.35