lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(F)c(-c2nc3cc(C)ccc3n2CC2CCCNC2)c(F)c1
InChIKey: LCDRECFEYCRYIZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 398.46, ALogP 3.65, HBA 4, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(NC1CN(Cc2cnn(Cc3ccc(Cl)cc3)c2)C1)c1cn(C2CC2)nn1
InChIKey: MOWCUCXGYVJUHU-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using N-terminal GST-tagged MAP3K2 and 3H-SAM as substrate for 2 hrs by TopCount NXT plate reader
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 411.9, ALogP 2.13, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): C#CCN(C)CCCOc1cc(NC(=O)CCCCCCCC(=O)NO)ccc1Cl
InChIKey: YQMBYLRCFCVVDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) expressed in mouse GL26 cells using 14C 5-hydroxytryptamine as substrate pre-incubated for 20 mins followed by substrate addition measured after 20 mins by liquid scintillation spectroscopy
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.97, ALogP 3.85, HBA 5, HBD 3, PSA 90.9, QED 0.17
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C1CC1)C(F)(F)F)C2
InChIKey: KMDCSCOBIXDWRO-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 563.56, ALogP 2.54, HBA 8, HBD 3, PSA 151.79, QED 0.4
Compound (SMILES): Cc1c(C(C#N)c2c(F)cccc2F)nc(SC(C)C)[nH]c1=O
InChIKey: HYGDGECYHFFCPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.38, ALogP 3.51, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc4c(c3)CN(C3CC3)C4=O)ncc2Cl)n[nH]1
InChIKey: KLQPGAPPQJPVJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 472.94, ALogP 4.83, HBA 7, HBD 3, PSA 111.72, QED 0.37
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3ccn(C(F)F)c23)[C@H]2C=C[C@@H]1C2
InChIKey: PHCUAEWHJYFSGN-VVVONTASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.55, ALogP 3.89, HBA 7, HBD 3, PSA 118.17, QED 0.42
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: ZXPCBIFWQMMSJO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 561.69, ALogP 4.71, HBA 10, HBD 3, PSA 126.66, QED 0.11
Compound (SMILES): O=C1CCc2cccc(Oc3nc(Nc4ccc(N5CCOCC5)cc4)nc4sccc34)c21
InChIKey: XDYAQAWPAHTQIH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 5.19, HBA 8, HBD 1, PSA 76.58, QED 0.44
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Nc3nc(NCc4ccccc4)c4ncn(C)c4n3)cc2)CC1
InChIKey: NWMPYHZHRRHQCM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 38370 nM (pChEMBL 4.420000076293945)
Descriptors: MW 492.61, ALogP 2.66, HBA 9, HBD 2, PSA 108.28, QED 0.41
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cc(F)c(CO)c(F)c3)c2)CC1
InChIKey: BPYPDENBYSZZKK-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 670.78, ALogP 3.39, HBA 6, HBD 6, PSA 177.71, QED 0.14
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ROEUBNPUSDHXHN-KRZVFRPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 585.83, ALogP 6.57, HBA 5, HBD 2, PSA 109.77, QED 0.33
Compound (SMILES): COCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: OZAHHSBXPYJOTA-DFBJGRDBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.57, ALogP 4.26, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: RRECJRUTBHIJFH-ZGFBMJKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-HS665 from KOR in guinea pig brain membranes
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 596.73, ALogP -0.1, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(C(=O)OC)c[nH]c23)CC1
InChIKey: ZEPVWUQMPAGVEX-JCNLHEQBSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.5, ALogP 2.84, HBA 7, HBD 2, PSA 107.47, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccc(Cl)cc1)B(O)O
InChIKey: CQEDQKOMUWCDED-HNNXBMFYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 317.58
Compound (SMILES): CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2cnc(C#N)cn2)C[C@@H]1C
InChIKey: DAQQIUNLTUJQKB-MEDUHNTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.37, ALogP 2.52, HBA 6, HBD 1, PSA 105.7, QED 0.91
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(F)(F)F)nc2)ccc1N(CCN1CCOCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: GPASQXJAEKUDFC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 561.99, ALogP 5.69, HBA 5, HBD 2, PSA 86.8, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1C[C@H]2CC[C@@H]1O2
InChIKey: RFQDLTYXNINJON-XTBFLFJDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.16
Compound (SMILES): CCC(=O)N1CCC(Cn2c(Cc3ccc(OC)cc3)nc3cc(C)ccc32)CC1
InChIKey: IKEWMYOELJUHNN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 405.54, ALogP 4.59, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccnc(F)c3)C[C@H]2C)c1
InChIKey: AMOHQDAAGKYBKL-HUUCEWRRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.44, ALogP 3.21, HBA 4, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): Fc1cccc(-c2nnn3c2CO[C@H]2CN(Cc4ccccc4)C[C@@H]23)c1
InChIKey: XUDWTQIZHUWYLB-HKUYNNGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): Nc1nc(N2CCN(c3ccccc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: NOUWULVTAWEVHA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor transfected in CHO cell membranes incubated for 60 mins and measured by by scintillation counting assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.46, ALogP 3.26, HBA 8, HBD 1, PSA 84.31, QED 0.59
Compound (SMILES): CC(=O)c1ccc(Cn2nc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: IMOVOYXZIUBHOG-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.4, ALogP 3.39, HBA 5, HBD 2, PSA 101.29, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1OCC(F)(F)F)c1ccccc1NS(=O)(=O)C1CC1
InChIKey: ARUHXRKQCNKZSE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.4, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): OCCCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: HRDCXRKUZFKOKS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.13, ALogP 3.52, HBA 4, HBD 1, PSA 50.94, QED 0.93
Compound (SMILES): C[C@H]1C[C@@H](CSc2nccn2C)CCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIKey: NRQBWJILECLRIY-GJZGRUSLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): C[C@@H](Nc1ccn2ncc(-c3cnn(CCO)c3)c2n1)c1cc(F)ccc1F
InChIKey: LFMSEVITEUIVHU-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK-sub-biotin peptide as substrate incubated for 30 mins followed by treated with ATP and substrate for 40 mins by FRET-based-Z'-lyte kinase assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 384.39, ALogP 3.04, HBA 7, HBD 2, PSA 80.27, QED 0.53
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(=O)NCc3ccc4ccccc4c3)C2)cc1
InChIKey: LFSIYTRGEOCQFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 586.63, ALogP 2.66, HBA 8, HBD 4, PSA 171.27, QED 0.25
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)N(CC#Cc1cccnn1)c1ccccc1
InChIKey: SCSRPWBBDHKGCX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.38, ALogP 5.14, HBA 3, HBD 0, PSA 46.09, QED 0.4
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccccc1)C2)c1ccccc1
InChIKey: NISPCYIDMOQVLW-FKVLARQCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 321.46, ALogP 4.21, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: BFMIBWJNRQASNC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.53, ALogP 4.88, HBA 4, HBD 1, PSA 75.44, QED 0.62
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: DQQXDIWTBGIHBK-LAEJRCJQSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 30270 nM (pChEMBL 4.519999980926514)
Descriptors: MW 740.84, ALogP 6.04, HBA 11, HBD 3, PSA 174.21, QED 0.19
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(CC(=O)N4CCOCC4)cc3)c21
InChIKey: VFYNJLYKBBVUBR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 465.46, ALogP 2.81, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: CDCZVQCGPKISOM-CQURBHOASA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 398.34, ALogP 6.51, HBA 3, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): O=C(CNc1cccc(S(=O)(=O)C(F)(F)F)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: NWJUBZIKABFQKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.49, ALogP 2.45, HBA 7, HBD 3, PSA 120.08, QED 0.49
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2C#N)C1
InChIKey: CQVUPJPUJPAFBY-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.51, ALogP 3, HBA 6, HBD 0, PSA 65.16, QED 0.66
Compound (SMILES): N#Cc1cc(F)cc([C@@H]2N[C@H](CO)Cc3cc(Cl)ccc32)c1
InChIKey: FOCXMVHYNSFKMQ-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.76, ALogP 2.95, HBA 3, HBD 2, PSA 56.05, QED 0.9
Compound (SMILES): Cl.NC[C@H](NC(=O)c1cccc(-c2cccc(O)c2)c1)c1ccccc1
InChIKey: WMPYMSPUYPATIJ-BDQAORGHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 332.4, ALogP 3.49, HBA 3, HBD 3, PSA 75.35, QED 0.67
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(Br)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: ZKXNYQBOXWUOKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 502.43, ALogP 5.6, HBA 5, HBD 1, PSA 58.36, QED 0.35
Compound (SMILES): C#CCN1C(=O)/C(=N/NC(=O)Nc2ccc(S(C)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: CNJDSQKEAOVATR-OQKWZONESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 430.87, ALogP 2.25, HBA 5, HBD 2, PSA 107.94, QED 0.57
Compound (SMILES): C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)CCC3
InChIKey: YIFYPSOXBLAHDB-OAHLLOKOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 492.51, ALogP 4.91, HBA 6, HBD 1, PSA 97.89, QED 0.43
Compound (SMILES): N[C@@H](Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIKey: CBSWOCDXVMRBEZ-LURJTMIESA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 249.23, ALogP -0.83, HBA 4, HBD 4, PSA 129.04, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1C[C@H]2C[C@@H]1CO2
InChIKey: NRWSYGLMFNILAU-RTBURBONSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 651.55, ALogP 6.19, HBA 9, HBD 1, PSA 104.15, QED 0.21
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: OELTXQMOASFHAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 354.57
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5ccc(F)cc5)ccc4=O)cc3c2)cn1
InChIKey: BHDOZTXIOMQUSH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 425.47, ALogP 4.24, HBA 6, HBD 0, PSA 65.6, QED 0.42
Compound (SMILES): CCc1cc2cc(OC)c(OCCCN3CCCC3)cc2nc1N
InChIKey: UQEJBRWZESBFDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 329.44, ALogP 3.25, HBA 5, HBD 1, PSA 60.61, QED 0.79
Compound (SMILES): CN1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: CSHUTMOBESIZLB-JSJNYSNDSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 528.64, ALogP 1.27, HBA 11, HBD 3, PSA 161.38, QED 0.42
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4CC4(F)F)C3)n2n1)C1CC1
InChIKey: XQXRHYUUVNHBAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 373.36, ALogP 1.96, HBA 5, HBD 1, PSA 79.6, QED 0.89
Compound (SMILES): CN1CCN(c2cc(Nc3nc(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)c4sccc4n3)ccn2)CC1
InChIKey: ZLGZKMFWQFIANG-VVVONTASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.61, ALogP 2.67, HBA 9, HBD 3, PSA 112.3, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1C(N)=O
InChIKey: SXIIRFNUAXVKKP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 433.49, ALogP 3.1, HBA 6, HBD 3, PSA 141.06, QED 0.44
Compound (SMILES): C/C(=C1/N=C(Nc2ccccc2)NC1=O)c1ccc2c(c1)OCO2
InChIKey: XEKHAAGMBNNNBX-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.34, ALogP 2.74, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C(O)c1nc(-c2ccc(-c3ccccc3)cc2)[nH]c(=O)c1O
InChIKey: WBTZMLOTPWUTHO-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.29, ALogP 2.51, HBA 4, HBD 3, PSA 103.28, QED 0.69
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCC(=O)NO)n3)c2n1
InChIKey: CMGJPVLKHNPFFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 437.46, ALogP 2.56, HBA 10, HBD 3, PSA 154.21, QED 0.19
Compound (SMILES): Cc1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F
InChIKey: MGNMWQTWYLWJEN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 415.47, ALogP 2.81, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(N)=O
InChIKey: FVKBMPRUARQTFL-DSYPUSFNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP-7 (Leu18 to Lys267 residues) using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 704.19, ALogP 1.63, HBA 8, HBD 6, PSA 213.86, QED 0.13
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCN2CCCCC2)cc1
InChIKey: GOVLNEXCLWEPBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 603.85, ALogP 7.43, HBA 6, HBD 1, PSA 79.7, QED 0.16
Compound (SMILES): COc1ccc2ncc(CNCC3(N4CCCC4)COC3)cc2c1
InChIKey: DBHZQSHREXRVMR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 327.43, ALogP 2.2, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): CCCCCNc1cc(/C=C/c2ccc(N(C)C)cc2)[n+](C)c2ccccc12.[I-]
InChIKey: WHKNXMNUFMJOJB-KLSJZZFUSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.55, ALogP 5.5, HBA 2, HBD 1, PSA 19.15, QED 0.41
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3[C@@H](C1)C2
InChIKey: VPHLBLQNXMWQOL-PKTZIBPZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 670.18, ALogP 8.18, HBA 5, HBD 3, PSA 95.59, QED 0.16
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Oc3ccncc3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: AGNFBPYUUAHHMT-VVGUWLOASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 661.61, ALogP 1.45, HBA 16, HBD 0, PSA 198.38, QED 0.19
Compound (SMILES): COC1CN([C@H]2CC[C@H]([C@@H](C)c3scc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c3C)CC2)C1
InChIKey: CKEIRRVXKZLWHJ-MISYRCLQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 471.67, ALogP 4.28, HBA 5, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C3CCCC3)nc3ccccc32)cc1
InChIKey: WZCQTHPDFFDSOI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 573.76, ALogP 7.58, HBA 6, HBD 1, PSA 90.29, QED 0.19
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC=C4[C@@H](C2)N(CC2CC2)CC[C@]431
InChIKey: OWFYEKYVNYUULA-GOUPZVJSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin) by calcium assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 472.59, ALogP 4.2, HBA 5, HBD 0, PSA 55.15, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCNCC2)n[nH]1
InChIKey: HPYJNDCKRXOAKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 439.47, ALogP 3.42, HBA 8, HBD 4, PSA 108.37, QED 0.36
Compound (SMILES): CCCN1CCN(c2ccc(NC(=O)c3ccccc3Nc3cccc(Cl)c3C)cc2)CC1
InChIKey: IZLXWHZGWLYAHN-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 463.03, ALogP 6.18, HBA 4, HBD 2, PSA 47.61, QED 0.44
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc([N+](=O)[O-])ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: NCXQHNBQBRMVCB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.53, ALogP 4.75, HBA 7, HBD 1, PSA 101.5, QED 0.23
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3c(F)cccc3F)n2)c1
InChIKey: WZGXDZMMBYQTII-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.93, ALogP 4.25, HBA 6, HBD 4, PSA 90.97, QED 0.41
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CC(O)(CN)C3)nn12
InChIKey: HHUKYYTZJWBMFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.39, ALogP 1.12, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1
InChIKey: BLCXDZMASQQXBW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 284.31, ALogP 2.08, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): Cc1ccc(CO[C@H]2CCCN(Cc3cccc(F)c3)C2)cc1
InChIKey: KVOLGCQEWUQCJL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 313.42, ALogP 4.32, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1=CCOc2c(Br)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc2C1
InChIKey: FKDNRFGIZCNPMK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Biological Assay: EZH2 Histone Methyl Transferase Assay: The effectiveness of compounds of the present invention as inhibitors of histone methyl transferases can be readily tested by assays known to those skilled in the art. For example, in vitro histone methyl transferase assays may be conducted with a relevant purified histone methyl transferase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of EZH2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 350 nM of histone peptide substrate (ATKAAR-K(Me2)-SAPATGGVKKPHRYRPG-GK(Biotin), 500 nM S-[methyl-3H]adenosyl-L-methionine (55-85 Ci/mmol), 50 mM Tris-HCl (pH 9.0), 50 mM NaCl, 1 mM dithiothreitol, Tween-20 at 0.01% and fatty-acid free bovine serum albumin at 0.01%, and recombinant EZH2-641F complex (EZH2 Y641F/EED/SUZ12/RbAp48/AEBP2) at 5 nM (>98% purity, BPS Bioscience) or 15 nM (50% purity, in-house). Reaction mixtures were incubated at room temperature for 3 hours, and the reactions were terminated by 0.005% poly-L-lysine solution in 20 mM Tris-HCl (pH 7.5) and 150 mM NaCl. Reaction products were captured by binding to strepavidin-conjugated imaging beads. Incorporation of radioactive methyl group into the histone peptide substrate was determined in Leadseeker (GE Healthcare) by means of scintillation proximity assay.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.3, ALogP 3.57, HBA 3, HBD 2, PSA 71.19, QED 0.75
Compound (SMILES): CN1CC=C(c2cnc(NCC3Cc4cc(F)ccc4O3)n3cnnc23)CC1
InChIKey: GSMZSMZYMPZXHQ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED (unknown origin)
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 380.43, ALogP 2.4, HBA 7, HBD 1, PSA 67.58, QED 0.75
Compound (SMILES): C[C@H]1[C@H](CO)OC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: QPJYAXKFQRBVOU-CABZTGNLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5114 nM (pChEMBL 5.289999961853027)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): COc1cc(/C=C/c2cccc(-c3ccccc3)c2)cc(OC)c1CN[C@](C)(CO)C(=O)O
InChIKey: MHERTWRNBUTCFM-DBQZHCBRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 to 24 hrs by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.53, ALogP 4.47, HBA 5, HBD 3, PSA 88.02, QED 0.4
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
InChIKey: CUPIRLCXNXPTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by UV spectrophotometric analysis
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 516.42, ALogP 4.47, HBA 6, HBD 1, PSA 94.22, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZMHYRFPBRUZUHO-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3281.68
Compound (SMILES): Cn1cc(-c2ccc3[nH]c4c(c3c2)-c2nc(N)ncc2CCC4)cn1
InChIKey: QJSZCMFUNDAQHU-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 330.39, ALogP 3.1, HBA 5, HBD 2, PSA 85.41, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2cccnc2)c2ccccc12
InChIKey: KUZZZPGMVSZGPG-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.39, ALogP 3.26, HBA 7, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): CC(n1c(=O)n(-c2cccc(OC(F)F)c2)c2ccc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O
InChIKey: TUXXQUIBPYSACA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in sf9 insect cell membrane assessed as reduction in 13C18-triolein product formation using 13C oleoyl-CoA as substrate by LC-MS/MS analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.61, ALogP 3.42, HBA 8, HBD 2, PSA 119.63, QED 0.46
Compound (SMILES): CCC(C)Oc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: RAFZVKIKTBRTOH-IBYPIGCZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.71
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2cccc(F)c2F)CC1
InChIKey: OGYKUWFIKQOOPI-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.32, ALogP 3.35, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Oc4cccc5c4C(=O)CC5)c4cc[nH]c4n3)cc2)CC1
InChIKey: OGAUNMYAWNHHHI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 454.53, ALogP 4.37, HBA 7, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): CN1C(=O)C(c2ccccc2Br)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: OJBOPAMRUUOWMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.38, ALogP 2.78, HBA 7, HBD 2, PSA 121.52, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: HSCUANDPQRECEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 451.54, ALogP 3.94, HBA 5, HBD 0, PSA 55.84, QED 0.67
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C(=O)OC[C@H]3CO)n2)c(C(F)(F)F)n1
InChIKey: OWBMLJHHHONAMV-SECBINFHSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5937 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.37, ALogP 0.69, HBA 10, HBD 2, PSA 139.82, QED 0.7
Compound (SMILES): O=c1oc2cc(-c3ccc4nncn4c3)ccc2n1Cc1ccc(F)cc1
InChIKey: PYTMDIIWQQSKLW-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.35, ALogP 3.49, HBA 6, HBD 0, PSA 65.33, QED 0.49
Compound (SMILES): NCc1ccc(Cn2c(CC3CC3)nc3c(N)nc4ccccc4c32)cc1
InChIKey: BTHSKTOKADIHOU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.46, ALogP 3.63, HBA 5, HBD 2, PSA 82.75, QED 0.57
Compound (SMILES): C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(Cl)ccc2S1
InChIKey: SRJLAWQOOBJGLP-ZDUSSCGKSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.76, ALogP 2.12, HBA 4, HBD 2, PSA 74.95, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WWDUVSWFUPRTGG-OXOGCWQMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 2969.59
Compound (SMILES): O=C(Nc1cccc2cnccc12)N1CCC[C@H]1c1nc(-c2ccccc2)cs1
InChIKey: XKTQOXSUQGKKLD-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 400.51, ALogP 5.73, HBA 4, HBD 1, PSA 58.12, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)c1
InChIKey: GKUOGOCWAZEYDB-CPNJWEJPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 521.66, ALogP 6.59, HBA 5, HBD 0, PSA 73.64, QED 0.25
Compound (SMILES): O=C(NC(=S)Nc1cccnc1Cl)C12CC3CC(CC(C3)C1)C2
InChIKey: KACOTWUGEBJOFP-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.89, ALogP 3.76, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CBr
InChIKey: AHTASHQCOAXTTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1-PBD (326 to 603 residues) expressed in Escherichia coli BL21(DE3) rosetta cells using 5-carboxyfluorescein-GPMQSpTPLNG-OH as substrate preincubated for 1 hr followed by substrate addition and measured after 1 to 2 hr by fluorescence polarization assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 283.12, ALogP 3.5, HBA 3, HBD 0, PSA 39.44, QED 0.64
Compound (SMILES): NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UZYOYWPXHATSOJ-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 976.28, ALogP 7.06, HBA 7, HBD 5, PSA 183.04, QED 0.05
Compound (SMILES): CC(C)OC(=O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2Br)cc1OCc1cccnc1
InChIKey: YKEIYDYDPAMUPJ-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 698.01, ALogP 6.5, HBA 9, HBD 2, PSA 108.37, QED 0.15