lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/CyclinT using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4ccccc4)sc3n2)c1
InChIKey: BCYGXPUZEWFUON-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.45, ALogP 3.96, HBA 7, HBD 2, PSA 85.95, QED 0.56
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)O2)cc1
InChIKey: NJIRXSZMTROSSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 8404 nM (pChEMBL 5.079999923706055)
Descriptors: MW 421.86, ALogP 2.4, HBA 6, HBD 1, PSA 105.14, QED 0.82
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccc2Cl)CC1
InChIKey: LYIQUWYQHYIKHH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed a decrease in BCL10 cleavage after 24 hrs by ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.24, ALogP 4.38, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=S(=O)(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: LCPWJZAHIFVQEN-ONEGZZNKSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 520.06, ALogP 4.66, HBA 6, HBD 0, PSA 71.33, QED 0.33
Compound (SMILES): COc1ccc(-c2ccccc2)cc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: LQKXEYFFONHVCM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.45, ALogP 4.66, HBA 5, HBD 2, PSA 90.13, QED 0.49
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(C)sc2n1
InChIKey: QFOUQHHFGBJWPI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 301.38, ALogP 2.6, HBA 7, HBD 2, PSA 85.95, QED 0.77
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: ZNUDAHYSTUPCDA-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 480.03, ALogP 5.19, HBA 4, HBD 0, PSA 53.51, QED 0.46
Compound (SMILES): Cc1cc(-c2cnc3[nH]ccc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: GUINRVXRHQCRST-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.69, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(C(F)(F)F)c1
InChIKey: TWYNUYIAZBTJDJ-QAQDUYKDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 601.71, ALogP 5.62, HBA 6, HBD 3, PSA 125.46, QED 0.36
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(C(F)F)c1Cl
InChIKey: WSERDBMTQCXVFU-WKILWMFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 604.14, ALogP 5.8, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCC6)CC3)c2c1
InChIKey: CCBFOQGVIFFPHI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.62, ALogP 4.8, HBA 5, HBD 2, PSA 84.97, QED 0.4
Compound (SMILES): N#Cc1cccnc1N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: ANBNOJMYLJLOKF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed a decrease in BCL10 cleavage after 24 hrs by ELISA
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.8, ALogP 3.6, HBA 4, HBD 1, PSA 69.02, QED 0.91
Compound (SMILES): CC1=C(CSC(=S)N2CCCCC2)C(=O)c2ccccc2C1=O
InChIKey: STAFOGVMELKGRI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 345.49, ALogP 3.89, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CN(C)CCCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: BKLXEFIQIATWPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.49, ALogP 5.67, HBA 4, HBD 2, PSA 56.84, QED 0.36
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2C)c2ccc(OC)cc2C)cc1
InChIKey: MYCVXSNMMSWHHG-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 533.67, ALogP 5.43, HBA 6, HBD 1, PSA 77.46, QED 0.33
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1Cl)c(O)c2=O
InChIKey: RWCACWKLMSUOFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.79, ALogP 1.94, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): Cc1c(OCCN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: PSLDQEIGOZTJMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.55, ALogP 4.02, HBA 5, HBD 2, PSA 93.47, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccccc4)nc32)c1
InChIKey: BERVEUDGOSUAAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 414.43, ALogP 2.35, HBA 8, HBD 2, PSA 110.91, QED 0.49
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(C#N)c4)c3c2)n1
InChIKey: BEGMGTVTJSZGTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 382.47, ALogP 4.14, HBA 5, HBD 2, PSA 80.63, QED 0.52
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: CSUBRHWUDSGMKY-QOIMHMMJSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to biotin labeled recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells by biolayer interferometry analysis
Measurement: Kd = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 696.92, ALogP 4.93, HBA 7, HBD 5, PSA 155.31, QED 0.1
Compound (SMILES): S=C(NCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: SONOIFBDDFSBMQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 502.84, ALogP 5.41, HBA 2, HBD 4, PSA 48.12, QED 0.25
Compound (SMILES): C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21
InChIKey: FJAOGFGHTPYADT-SFHVURJKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.48, ALogP 7.46, HBA 6, HBD 1, PSA 89.17, QED 0.27
Compound (SMILES): C[C@@]1(C(=O)O[C@@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-VWNXMTODSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccccc3)nn2)cc1O
InChIKey: GNYHLKQXSHLPDU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 471.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.34, ALogP 0.91, HBA 7, HBD 3, PSA 130.23, QED 0.6
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)C1CCN(c2ncccc2Cl)CC1
InChIKey: MWGUQKCGKFUPHW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed a decrease in BCL10 cleavage after 24 hrs by ELISA
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.29, ALogP 3.22, HBA 7, HBD 1, PSA 88.83, QED 0.7
Compound (SMILES): CO/N=C1\CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: VJSJQQNZCOIINF-BCPRUYEDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.54, ALogP 3.31, HBA 6, HBD 1, PSA 83.87, QED 0.79
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(C)sc3n2)c1
InChIKey: IFUSHKGAHYCHIQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 301.38, ALogP 2.6, HBA 7, HBD 2, PSA 85.95, QED 0.77
Compound (SMILES): COc1ccccc1CNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIKey: HVZPCGTUZWSNSB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 405.45, ALogP 3.48, HBA 6, HBD 2, PSA 80.93, QED 0.44
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)(C)O)C2)nc2ccccc21
InChIKey: BWXJQSHHZGLMLF-UXHICEINSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.62, ALogP 3.31, HBA 6, HBD 2, PSA 79.62, QED 0.55
Compound (SMILES): Cc1cc(-c2nccnc2N)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VDRQLLHYWSMVRB-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 2.79, HBA 4, HBD 1, PSA 72.11, QED 0.95
Compound (SMILES): CCOc1cncc(-c2ccc3[nH]cc(-c4ccccc4)c3c2)n1
InChIKey: MZNGTWBZXZXJGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.69, HBA 3, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: GGCDGPMTTKKELW-KJHBKDRRSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.48, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): N#Cc1ccc2[nH]cc(C(=O)CCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: LEYMEDHZFBBEFS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.63, ALogP 4.83, HBA 6, HBD 2, PSA 102.04, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccc(cc2)SC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NKSOIRAZKJHNSQ-SXXMFYQFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human kidney vasopressin V2 receptor expressed in HEK293 cell membrane after 1 hr by scintillation counting method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1082.32
Compound (SMILES): O=C(Nc1nc2cccc(Cl)c2[nH]1)c1ccccc1
InChIKey: UYANATZTFXSNEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in cell membranes after 60 mins by beta-scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VVZPRTIRPLMIAE-RQBKSZSXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1081.33
Compound (SMILES): Cc1nc2c(N)nc(Nc3ccccc3)nc2s1
InChIKey: JXMVGWKOLQYAPP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 257.32, ALogP 2.72, HBA 6, HBD 2, PSA 76.72, QED 0.74
Compound (SMILES): S=C(NCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZANCSQLPJBFDPM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 516.87, ALogP 5.8, HBA 2, HBD 4, PSA 48.12, QED 0.22
Compound (SMILES): Nc1cccnc1N1CCC(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)CC1
InChIKey: XRLOYXFJBUUMBI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed a decrease in BCL10 cleavage after 24 hrs by ELISA
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 398.86, ALogP 2.15, HBA 8, HBD 2, PSA 114.85, QED 0.69
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1S(C)(=O)=O)c(O)c2=O
InChIKey: YHWFNVSJZVKCNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.44, ALogP 0.69, HBA 8, HBD 2, PSA 127.59, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)CS(=O)(=O)F
InChIKey: NMPLEZOMBFJCJD-FWEHEUNISA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 605.78, ALogP 2.23, HBA 7, HBD 5, PSA 173.48, QED 0.14
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(OC(F)(F)F)c4)c3c2)n1
InChIKey: QJBCIQXUAPWXJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.46, ALogP 5.16, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=C(NCc1ccc(F)cc1S(=O)(=O)N1CCOCC1)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: WSCAFQQOJGOICA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum and 10% human serum albumin
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 520.58, ALogP 1.64, HBA 8, HBD 2, PSA 130.83, QED 0.61
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)ccc1-c1ccccc1
InChIKey: URICGOHQZDVMJG-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 524.71, ALogP 3.52, HBA 6, HBD 1, PSA 76.04, QED 0.46
Compound (SMILES): Cc1c(CN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: KASDTXOUSYBOPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 426.52, ALogP 4.14, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc3c(=O)c4ccccc4oc23)cc1OC.Cl
InChIKey: KBIZDGVNDNERHK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 106.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 449.5, ALogP 3.54, HBA 7, HBD 2, PSA 90.16, QED 0.28
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NCC(N)=O
InChIKey: CZDZZPIQDHMNJS-ZRBLBEILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 636.68, ALogP -0.03, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc(OCc3ccccc3)c2)nn1)C(=O)NO
InChIKey: HWJCWGXHJDEXFW-QFIPXVFZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human PLC/PRF/5 cells using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 466.54, ALogP 2.62, HBA 7, HBD 4, PSA 130.4, QED 0.25
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ncccc2o1
InChIKey: PLKUOGQAYYNHLT-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 324.34, ALogP 2.6, HBA 6, HBD 2, PSA 91.49, QED 0.56
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: MFXVNPUAZXWGLT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): C[C@]12CC[C@H](C(F)F)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: UXJLMBOKOQNNEP-DQRQSMIGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 403.52, ALogP 4.19, HBA 4, HBD 1, PSA 62.28, QED 0.82
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCC(C)(C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: LQIMYRLGJBRBMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 597.8, ALogP 6.1, HBA 6, HBD 2, PSA 116.67, QED 0.34
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1
InChIKey: CIIVUDIZZJLXCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 381.48, ALogP 4.11, HBA 5, HBD 0, PSA 45.15, QED 0.53
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: UDFDEEOQQQUXBN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 511.67, ALogP 5.11, HBA 6, HBD 2, PSA 87.48, QED 0.26
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(F)c4)c3c2)n1
InChIKey: OXTPERZFYREBFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.45, ALogP 4.4, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(F)c(COc2ccc(Cl)c(Cl)c2)cc1F
InChIKey: RQIRAWYTRPXHHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells after 45 mins by scintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.23, ALogP 3.54, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CC2)c2ccccc12)C(F)(F)F
InChIKey: FMKRUXVKAZQWTL-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 615.72, ALogP 4.45, HBA 7, HBD 2, PSA 122.3, QED 0.39
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: DLBMFLKYVCPNBQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c3ccc(-c4cncc(N5CCNCC5)n4)cc23)cc1
InChIKey: JNOYDDQBVMUSBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.44, ALogP 4.72, HBA 4, HBD 2, PSA 56.84, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(N)c6c(nc5c4)CCCC6)CC3)c2c1
InChIKey: HWDQXPMNXUIVDI-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cc(C2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): O=C(NO)c1cccc2c1CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: ZLVLSTLRFFQNOK-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 322.37, ALogP 2.29, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1
InChIKey: SEGBKNMSWABOBA-VWNXMTODSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 526.68, ALogP 2.17, HBA 8, HBD 1, PSA 101.82, QED 0.45
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(N)cc4F)c3c2)n1
InChIKey: QVLFSPWFBBQTFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.47, ALogP 3.99, HBA 5, HBD 3, PSA 82.86, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(C(F)(F)F)cc3)O2)cc1
InChIKey: HXTBGAXRNAXQBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 455.41, ALogP 2.77, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(S(C)(=O)=O)cc4)c3c2)n1
InChIKey: HYTFYLWLSNWHGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 435.55, ALogP 3.67, HBA 6, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1ccc(C(F)(F)F)cn1
InChIKey: LKTXDGRWJDTGPL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.33, ALogP 3.47, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N[C@@H]5CCCN(C)C5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: BLEXFAVHCWOELK-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 130.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 524.68, ALogP 4.16, HBA 10, HBD 3, PSA 97.37, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FNUGQFWBEQQYTP-HKITYUSYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human kidney vasopressin V2 receptor expressed in HEK293 cell membrane after 1 hr by scintillation counting method
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1096.34
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1ccc(C(F)(F)F)cn1)C2
InChIKey: IPSMKDVVNSAVIF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 323.27, ALogP 2.74, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(F)c(F)c3)o2)cc1
InChIKey: AZQFCMJDNRLROF-QHCPKHFHSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 540.36, ALogP 6.36, HBA 6, HBD 1, PSA 85.84, QED 0.26
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC(C(C)(C)C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: NKUTUPAMPBDAJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 611.83, ALogP 6.35, HBA 6, HBD 2, PSA 116.67, QED 0.31
Compound (SMILES): CN(C)CCOc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: ACPNKTFJVNAQNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 426.44, ALogP 5.25, HBA 4, HBD 1, PSA 54.04, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1
InChIKey: RFDVEAHRRMEOHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 296.33, ALogP 3.14, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3C(C)=O)CC2)c1
InChIKey: HGSDRALPNYWENA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 464.56, ALogP 4.29, HBA 7, HBD 0, PSA 72.22, QED 0.27
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIKey: YBTHMLBUJBBJME-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 557.78, ALogP 5.66, HBA 6, HBD 3, PSA 108.39, QED 0.33
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cc2ccccc21
InChIKey: WXKSQSDEXOSWHB-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of human serum albumin by ELISA
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 498.67, ALogP 3, HBA 6, HBD 1, PSA 76.04, QED 0.51
Compound (SMILES): C=CC(=O)N[C@@H]1CCCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WEFQZVAPJGXAMW-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 163.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 564.7, ALogP 3.93, HBA 10, HBD 3, PSA 114.44, QED 0.27
Compound (SMILES): Clc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: JGJMPZRJULZCQL-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 447.97, ALogP 4.26, HBA 6, HBD 0, PSA 45.89, QED 0.55
Compound (SMILES): COc1ccccc1Nc1ncc(F)c(-c2ccc(C(=O)O)c(C(C)C)c2)n1
InChIKey: CNCIHPWJSBLKSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.41, ALogP 4.86, HBA 5, HBD 2, PSA 84.34, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: RHJVXRZDRSZJEL-FWEHEUNISA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of human 20S immunoproteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 699.89, ALogP 2.44, HBA 8, HBD 7, PSA 221.67, QED 0.04
Compound (SMILES): C[C@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 10192 nM (pChEMBL 4.989999771118164)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3[nH]1)C2
InChIKey: WPCDPURYAICIPJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 294.31, ALogP 2.2, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccsc2)cc1
InChIKey: FIMGDGAVMNCSGS-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 475.61, ALogP 4.9, HBA 5, HBD 1, PSA 59, QED 0.49