lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: AZQPECLSYJSZBG-HQBANKMBSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 3929.33
Compound (SMILES): CC(C)(O)C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1
InChIKey: FNUBWOUKUKFFBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 22.66 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.46, ALogP 2.81, HBA 9, HBD 2, PSA 97.56, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccccc3O)cc2)CC1
InChIKey: JLXNRYJYNANFLI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 311.39, ALogP 2.4, HBA 4, HBD 2, PSA 55.81, QED 0.85
Compound (SMILES): O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1CN1CCOCC1
InChIKey: LBLGMVCPRZTJIF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 501.41, ALogP 3.5, HBA 5, HBD 1, PSA 68.88, QED 0.59
Compound (SMILES): O=C(O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)Oc2ccc3ccccc3c2)[C@@H]1c1ccccc1
InChIKey: XDPUIEAUXGVEOS-VEYUFSJPSA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of fluorescent probe ANS from FABP7 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.48, ALogP 5.64, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QJFIQWBYVBTISQ-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 1.993 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3925.39
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: SYWHJNMLFZEZSO-HQOMRLKYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 1208.48
Compound (SMILES): Cc1cc(-c2nccn2Cc2cccc(Cl)c2)cn(C)c1=O
InChIKey: DZYBKFPPZFVJKL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.79, ALogP 3.26, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)NC(C4CCOCC4)CO5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: IGNYMGBSLHUODJ-ABUZLUSGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 890.08, ALogP 8.69, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CC(C)Cc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: UNILCGKEUKJHBD-QLKFWGTOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 876.09, ALogP 9.01, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): O=C1Nc2cccc(NCc3ccccc3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: XTTFYFSIKHGJHO-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 366.42, ALogP 4.67, HBA 3, HBD 3, PSA 69.81, QED 0.46
Compound (SMILES): Cc1cccc(Cn2ccnc2-c2cc(C)c(=O)n(C)c2)n1
InChIKey: KVNZWKKVOXSVOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.36, ALogP 2.31, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(N4CCCCC4)cc3)nn2)cc1F
InChIKey: IDHAZZFTZAUQFA-UULHHVIKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) assessed as luminescent signal by MAO-Glo-assay
Measurement: IC50 = 22.78 nM (pChEMBL 7.639999866485596)
Descriptors: MW 409.48, ALogP 4.18, HBA 5, HBD 1, PSA 45.98, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: RUVCUCQKAWYQMQ-HQBANKMBSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 2.579 nM (pChEMBL 8.59000015258789)
Descriptors: MW 3929.33
Compound (SMILES): CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1
InChIKey: DAUDXPVXEQTMAS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 312.37, ALogP 2.86, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c(O)c1Cc1ccc(C(=O)NO)cc1
InChIKey: OSCISYXQNMXGKF-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00395
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.43, ALogP 3.59, HBA 5, HBD 3, PSA 87.38, QED 0.49
Compound (SMILES): CN(CCN)Cc1ccccc1OC1CCC(C2CCCCC2)CC1.Cl.Cl
InChIKey: XSJXZFDLZKRQBP-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.54, ALogP 4.6, HBA 3, HBD 1, PSA 38.49, QED 0.79
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c(F)c1
InChIKey: GYWUGOJRWNXSRG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.09, ALogP 6.87, HBA 3, HBD 1, PSA 53.43, QED 0.38
Compound (SMILES): Cc1cn(Cc2ccc(C(=O)NO)cc2)c2c1C(=O)CCC2
InChIKey: IZLGNCMIDPMWEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 298.34, ALogP 2.48, HBA 4, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: BBLJBMCWEICNEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 481.69, ALogP 7.8, HBA 4, HBD 3, PSA 79.62, QED 0.14
Compound (SMILES): CCc1nn(-c2ccccc2)c(O)c1Cc1ccc(C(=O)NO)cc1
InChIKey: KVTNZOVWMWHYGV-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00395
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 337.38, ALogP 2.85, HBA 5, HBD 3, PSA 87.38, QED 0.49
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3ccc(F)c(COc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@H]1C
InChIKey: VKWIHMTWSHPULS-NLFFAJNJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 551.62, ALogP 5.26, HBA 6, HBD 0, PSA 80.56, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)C(=O)CCC3)cc1
InChIKey: KXFHZVBCVGZDRX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.37, ALogP 3.47, HBA 4, HBD 2, PSA 71.33, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccco4)n3c2)cc1)N1CCOCC1
InChIKey: OWXKIXPMTVEDCR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.41, ALogP 3.73, HBA 5, HBD 0, PSA 59.98, QED 0.55
Compound (SMILES): COc1cc(Br)c(Cc2cc(OC)c(OC)cc2CC(=O)OC(C)(C)C)cc1OC
InChIKey: BWWDVYDIORRFFV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.38, ALogP 4.96, HBA 6, HBD 0, PSA 63.22, QED 0.5
Compound (SMILES): O=C(CCO)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(O)cc1
InChIKey: OITNOFIJLQANTO-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 1.15, HBA 5, HBD 5, PSA 118.89, QED 0.48
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YHLRNCOOANDVPL-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 563.68, ALogP 0.99, HBA 7, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MMLADKNFJYWPPD-JNNGBPQHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 2.522 nM (pChEMBL 8.600000381469727)
Descriptors: MW 3996.48
Compound (SMILES): C[C@H](C[C@H](COC(=O)CCC(=O)O)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: STDLDNSJNOVMBK-NVXWUHKLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(N3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate preincubated for 5 mins followed by enzyme addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.47, ALogP 2.52, HBA 7, HBD 4, PSA 151.26, QED 0.22
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)CCC4)cc1C
InChIKey: LYUFGKGLXWIYOL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.58, ALogP 5.42, HBA 4, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CCCCCCCCCC[C@@H]1OC(=O)[C@H]1CCCCS(=O)(=O)CCCN(C)C
InChIKey: NHXPDCZIJAVTAO-SFTDATJTSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of APT2 (unknown origin)
Measurement: IC50 = 36.74 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.66, ALogP 4.6, HBA 5, HBD 0, PSA 63.68, QED 0.24
Compound (SMILES): CC(=O)Nc1cn(Cc2ccccc2)c(-c2cc(C)c(=O)n(C)c2)n1
InChIKey: ZPROLVPYRKGCNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.4, ALogP 2.56, HBA 5, HBD 1, PSA 68.92, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)nc2[nH]c(-c3ccco3)nc12
InChIKey: IDHOYORMDSDHSP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 267.25, ALogP 2.46, HBA 6, HBD 2, PSA 106.76, QED 0.58
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(N5CCC(NC(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1
InChIKey: ONYDOUQLFUMDET-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF method
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 711.76, ALogP 4.25, HBA 11, HBD 2, PSA 152.92, QED 0.21
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(Nc2cc[nH]n2)n1
InChIKey: DBLFZOYAMXZIIS-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.46, ALogP 1.2, HBA 8, HBD 2, PSA 113.1, QED 0.8
Compound (SMILES): O=C(CCO)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(O)cc1
InChIKey: KUSXZGOFPSNVOW-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 1.92, HBA 4, HBD 5, PSA 114.45, QED 0.41
Compound (SMILES): Cc1c(-n2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: WHFBWYFJWAZUEF-SGEDCAFJSA-N
Target: Sterol 24-C-methyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74198
Assay: Inhibition of N-terminal His-tagged Candida albicans SC5314 Erg6 extracted from Escherichia coli BL21 (DE3) methyltransferase activity using zymosterol as substrate pre-incubated for 15 mins followed by substrate addition by liquid scintillation counter analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 517.45, ALogP 6, HBA 6, HBD 0, PSA 44.22, QED 0.29
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCBr)cc3)nc3ccccc3c2[nH]1
InChIKey: QGTBWMMTJZRZBV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 573.62, ALogP 10.02, HBA 3, HBD 2, PSA 53.6, QED 0.09
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cnn2cccnc12
InChIKey: SDAWLASLQATTNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 433.47, ALogP 2.63, HBA 9, HBD 1, PSA 107.94, QED 0.52
Compound (SMILES): Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C/CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIKey: LXVFWKZFKJJWAG-ZNCZZGRESA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 3a NS4B
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 749.93, ALogP 4.49, HBA 9, HBD 3, PSA 173.1, QED 0.38
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ncnc5c4)n3)ccc2nn1C
InChIKey: LMIPCDJYZXYYLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 493.62, ALogP 4.59, HBA 9, HBD 1, PSA 87.89, QED 0.38
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: OUFWUTDTAQRRHQ-IRZJEQJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in HEK293T cells assessed as reduction in transcriptional activity incubated for 24 hrs by britelite plus reagent based plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.46, ALogP 2.5, HBA 7, HBD 2, PSA 116.28, QED 0.69
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: AZBVXAVQXYAGRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 48.58 nM (pChEMBL 7.309999942779541)
Descriptors: MW 477.01, ALogP 6.62, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): Cc1cc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)sc1C(=O)O
InChIKey: LTSOBYXPCKLBMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 430.31, ALogP 6.24, HBA 4, HBD 1, PSA 59.3, QED 0.39
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(NC(=O)c3cc(CN4CCC[C@H](C(F)F)C4)cn4ccnc34)c2)C[C@H](CC#N)C1
InChIKey: CQJNVVBDDJGGGZ-LPYGGDLBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal His-tagged human Cbl-b (40 to 426 residues) expressed in Escherichia coli by measured for 90 mins by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 558.64, ALogP 4.8, HBA 8, HBD 1, PSA 104.14, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XKHIUYOJVKAQOB-UOIYDVPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 4196 nM (pChEMBL 5.380000114440918)
Descriptors: MW 562.75, ALogP 6.7, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCO[C@H](CO)C3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: UZFUFXSYUAZZHY-NRFANRHFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 547.57, ALogP 1.89, HBA 11, HBD 3, PSA 151.27, QED 0.39
Compound (SMILES): CCCc1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sccc3n12
InChIKey: ZCHYBOLTFUVTGH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 2.7, HBA 7, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: MBWDNCFTSFBVMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 692.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 530.56, ALogP 5.66, HBA 7, HBD 2, PSA 111.67, QED 0.24
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: RKXBOYRQFZRSIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 76.53 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.59, ALogP 6.36, HBA 4, HBD 3, PSA 79.04, QED 0.26
Compound (SMILES): CC#C[C@H](C)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: XXDSWZGTJRNCFS-WOGXIUBCSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.5, ALogP 4.96, HBA 5, HBD 0, PSA 52.71, QED 0.52
Compound (SMILES): CC1(C)OC(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5=CC(=O)NC5=O)C[C@H]5O[C@]54[C@]3(C)OC(=O)C[C@@H]12
InChIKey: JJYZQYADYGJYFC-HLLCGYOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as decrease in LPS/nigericin induced LDH level preincubated with LPS for 4 hrs followed by compound addition for 1 hr in presence nigericin by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 469.53, ALogP 2.36, HBA 7, HBD 1, PSA 111.3, QED 0.36
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: CVCGIAOEUWSTTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CO
InChIKey: NENXVTSQHXVLQX-IZEXYCQBSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 657.82, ALogP 3.68, HBA 7, HBD 4, PSA 143.13, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(/C=C2/C(=O)Nc3cc(Br)ccc32)=N/O)cc1
InChIKey: NSJSUQKRPXMKFM-HTEVKJSXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human full length-His6 tagged PIM2 (1 to 311 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 399.24, ALogP 4.34, HBA 4, HBD 2, PSA 70.92, QED 0.35
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC2
InChIKey: COSBNQKTXUSEBS-IAPHJPDBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl (1-212) (unknown origin) using BIOTIN-AHXAHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 803.96, ALogP 4.48, HBA 8, HBD 5, PSA 173.19, QED 0.19
Compound (SMILES): COc1ccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)cc1OC
InChIKey: RZKSNYDZEBHGRR-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 39.95 nM (pChEMBL 7.400000095367432)
Descriptors: MW 625.13, ALogP 6.74, HBA 9, HBD 2, PSA 110.73, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Br)c1
InChIKey: MAKJAAVKIUGEGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.63
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cc4ccccc4[nH]3)nn2)nc(N)n1
InChIKey: ICRWSIWOAUIZIU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 654.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): O[C@H]1C[C@H]2CN(C3CCN(c4ccccn4)CC3)[C@@H](Cc3ccc(Cl)cc3)CN2C1
InChIKey: JRMGQDCSKBEGQE-VABKMULXSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(thiazol-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from mouse His-tagged CHI3L1 incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.99, ALogP 3.07, HBA 5, HBD 1, PSA 42.84, QED 0.81
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4N(C)Cc4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JWWJNSMQQWWBTI-CFHHNRIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 644.78, ALogP 7.74, HBA 5, HBD 0, PSA 34.17, QED 0.25
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCN(C)C2=O
InChIKey: HWCLVYMLMCUNOE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of NanoBRET LRRK2 (unknown origin) G2019S mutant expressed in HEK293 cells by NanoBRET TE Intracellular Kinase Assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 367.33, ALogP 2.75, HBA 6, HBD 2, PSA 79.38, QED 0.81
Compound (SMILES): OC1CCN(Cc2ccc(Oc3ccc(-c4ccn[nH]4)cn3)cn2)CC1
InChIKey: UZAUVYWHEDBLBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by microfluidic patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.41, ALogP 2.62, HBA 6, HBD 2, PSA 87.16, QED 0.73
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(N3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: JPKVSVJCEXNAHM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 819.98, ALogP 7.9, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: SAZHLQZZFNTCTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 495.72, ALogP 8.19, HBA 4, HBD 3, PSA 79.62, QED 0.13
Compound (SMILES): C[N+](C)(CF)CCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1.O=S(=O)([O-])c1ccccc1
InChIKey: FJCNQPXUEKAOJB-NTISSMGPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.5, ALogP 2.5, HBA 5, HBD 1, PSA 95.32, QED 0.34
Compound (SMILES): Cc1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: FOOFXFVHHJQMHA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 786.91, ALogP 8.54, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(C)c1
InChIKey: QGFNKROAVUEZNT-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNC1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48547
Assay: Inhibition of KV3.1 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.48, ALogP 4.48, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COc1cc2ncnc(-c3c[nH]nc3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)c2cc1OC
InChIKey: UBFGEBRNWJXDQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 507.55, ALogP 4.87, HBA 7, HBD 1, PSA 102.46, QED 0.34
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XFZPSYUZYVINBQ-DITTUNGRSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1907.14
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCCO)c2n1
InChIKey: AERYQRKQXPKHAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 463.97, ALogP 4.69, HBA 7, HBD 2, PSA 92.93, QED 0.37
Compound (SMILES): COc1cc(SCC#N)c(OC)cc1CCN.Cl
InChIKey: RKUYTGHKUYHKDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 252.34, ALogP 1.82, HBA 5, HBD 1, PSA 68.27, QED 0.78
Compound (SMILES): COc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(S(N)(=O)=O)C1
InChIKey: UHFBJBPMIVQTBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 438.94, ALogP 2.26, HBA 5, HBD 2, PSA 114.62, QED 0.67
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CC(C)N.Cl
InChIKey: HCCOZNHQVYNTAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 295.33, ALogP 3.21, HBA 4, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): CCc1oc2cccc(Cl)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: ILLKLBYQVUHQGS-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR V30M mutant (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 552.53, ALogP 5.79, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN(C)C)nc4)cc3c21
InChIKey: WJGVVHLQSBDKMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT-474 cells incubated for 140 mins by ELISA
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.52, ALogP 4, HBA 7, HBD 0, PSA 65.18, QED 0.41
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: OLNHAHLRJOZMDQ-OAHLLOKOSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 565.01, ALogP 5.36, HBA 11, HBD 1, PSA 130.47, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: AJYHWJQROXMRFQ-INIZCTEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.21
Compound (SMILES): CCNc1nc(-c2ccc(I)cc2)nc2ccccc12
InChIKey: ZJVIOKMYYACBDT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate preincubated with enzyme for 5 mins followed by fluorescent substrate and NADPH addition and measured after 50 mins by EROD assay
Measurement: IC50 = 968.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.21, ALogP 4.33, HBA 3, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(CCCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: OKQAXSQTMANCAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.77, ALogP 9.16, HBA 4, HBD 3, PSA 79.62, QED 0.12
Compound (SMILES): CCc1nn(C(C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: NOJWCSGBIZNRSH-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) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 2145 nM (pChEMBL 5.670000076293945)
Descriptors: MW 418.89, ALogP 3.97, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: LXCURVGCNPAVES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 639.2, ALogP 5.73, HBA 10, HBD 2, PSA 114.43, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](CCC(=O)O)NC1=O
InChIKey: KSFYNFUHCCFSPV-ISDJWDENSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 584.76, ALogP 3.55, HBA 5, HBD 5, PSA 153.7, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: NDUKTSGGKIBARA-IYBDPMFKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 492.58, ALogP 2.74, HBA 7, HBD 1, PSA 119.08, QED 0.65
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: LBLOWVFFWIQMSQ-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 614.63, ALogP 1.97, HBA 11, HBD 4, PSA 174.9, QED 0.12
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1
InChIKey: FZHAMMSCJANXDB-PKTZIBPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 5036 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.57, ALogP 3.09, HBA 5, HBD 2, PSA 100.45, QED 0.58
Compound (SMILES): O=C1NCCOCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: SXVMAWWNAHHYKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.74, ALogP 0.77, HBA 7, HBD 4, PSA 116.85, QED 0.57