lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1cnn(C)c1
InChIKey: KPSHXQVDEXBDGN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 501.55, ALogP 4.21, HBA 7, HBD 2, PSA 106.21, QED 0.28
Compound (SMILES): Cl.O=C(C1CCCCC1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: IDUWJCFUZDVWLJ-NXCGSPNESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 15.92 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.53, ALogP 4.76, HBA 7, HBD 1, PSA 77.63, QED 0.43
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cc[nH]n2)c1
InChIKey: DOTMETKGAZXQGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.43, ALogP 3.45, HBA 6, HBD 2, PSA 118.41, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1-c1ccc(=O)n(C)c1
InChIKey: YKVZKNIQKVSEKM-QVYRIUEQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 601.71, ALogP 5.58, HBA 7, HBD 3, PSA 132.15, QED 0.21
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCCC2)o1
InChIKey: CARRQGAZAGIFEM-GOSISDBHSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 437.5, ALogP 3.68, HBA 7, HBD 3, PSA 111.88, QED 0.38
Compound (SMILES): C[C@@](O)(CS(N)(=O)=O)c1cccc(-c2nnn(Cc3cc(OC(F)(F)F)ccc3F)n2)n1
InChIKey: VSUGVLBZWPQVTR-MRXNPFEDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO-K1 cells preincubated for 3 mins followed by incubation under atrial fibrillation-mimicking condition at 5 Hz with -85 mV holding potential for 12 sec by automated Qpatch electrophysiological recording
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 476.41, ALogP 1.32, HBA 9, HBD 2, PSA 146.11, QED 0.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: BOJAQYDAZQCOEL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 630.83, ALogP 5.98, HBA 9, HBD 0, PSA 89.1, QED 0.18
Compound (SMILES): CN1CCC(c2cnc(Nc3ccc(C(F)(F)F)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: QOKOGKCNUUDSBT-UAPYVXQJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 449.52, ALogP 4.76, HBA 6, HBD 3, PSA 73.31, QED 0.61
Compound (SMILES): c1cc2c(cc1-c1cnc3[nH]nc(-c4ccc(N5C[C@H]6C[C@@H]5CO6)cc4)c3c1)CC[C@@H](N1C3COCC1C3)CC2
InChIKey: DRKSPDYQZHTBJK-YPNHQHCKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 533.68, ALogP 4.99, HBA 6, HBD 1, PSA 66.51, QED 0.37
Compound (SMILES): Nc1ccc2c(c1)B(O)OCC2
InChIKey: FAFYNSWNCDQADT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.99
Compound (SMILES): COc1ccccc1-c1c(C#N)c(N)nc(N2CCCCC2)c1C#N
InChIKey: BCJZXQWGXVXKPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.4, ALogP 3.07, HBA 6, HBD 1, PSA 98.96, QED 0.93
Compound (SMILES): CNC1=NC(=O)C2(CCc3ccccc32)c2nc(C(F)(F)F)ccc21
InChIKey: MUYPSFZAYLARDO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(F)cc1
InChIKey: BMMXZYRRXRNFEB-KBWFTWAXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.53, ALogP 6.69, HBA 3, HBD 1, PSA 55.12, QED 0.25
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: WCYASGGKPSDZRF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 537.61, ALogP 5.32, HBA 7, HBD 2, PSA 88.61, QED 0.47
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc(F)cc2)c2ccccc21.[Br-]
InChIKey: ROKHYHDEGJTHKB-YCBFMBTMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 294.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 615.57, ALogP 7.59, HBA 2, HBD 2, PSA 49.94, QED 0.14
Compound (SMILES): Cc1ccc(CC2OC(=O)c3cc(N4CCNCC4)ccc32)c(C)c1
InChIKey: WMSXGMWLQDMOOP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.44, ALogP 3.17, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=Cc1cc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)ccc1O
InChIKey: HUPDVGBRGJGDPU-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 446.51, ALogP 3.25, HBA 7, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C)c1ccccc1
InChIKey: COOLGHDLAFAEMD-OJJQZRKESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 478.64, ALogP 2.73, HBA 4, HBD 4, PSA 99.33, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OCCCOc1cc(CCCCC)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: CRSNGRVEKZRZAJ-LETRWZBTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 697.06, ALogP 13.05, HBA 4, HBD 0, PSA 36.92, QED 0.1
Compound (SMILES): CN1CCC(Nc2nc(-c3ccc(N)nc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: UPGNTRMFOLFBGZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 434.59, ALogP 3.07, HBA 8, HBD 2, PSA 88.13, QED 0.59
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)Nc1ccccc1N
InChIKey: RKJJCCBRQWCFTF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 83.61 nM (pChEMBL 7.079999923706055)
Descriptors: MW 552.72, ALogP 6.91, HBA 6, HBD 3, PSA 98.5, QED 0.11
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(C5COC5)c4n3)cc1)C2
InChIKey: RSAUFDDBTGISOB-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.46, ALogP 2.64, HBA 7, HBD 1, PSA 58.45, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)nn2)cc1
InChIKey: GKIVYFLVOJLQPE-CQSZACIVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 447.45, ALogP 1.1, HBA 8, HBD 2, PSA 140.64, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C(=O)OCc1ccc2ccccc2n1)c1cccc2ccccc12
InChIKey: XEVNMIRSPARRNQ-MQAYTSPESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 600.68, ALogP 5.26, HBA 6, HBD 3, PSA 126.49, QED 0.11
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChIKey: KVGREMXAKITSOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.41, ALogP 2.33, HBA 5, HBD 2, PSA 91.92, QED 0.5
Compound (SMILES): COC[C@@H](C)NC(=O)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: UURZRKLYBNNENH-QGZVFWFLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.56, ALogP 5.26, HBA 7, HBD 2, PSA 94.6, QED 0.49
Compound (SMILES): CCCCN1CCC(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)CC1
InChIKey: BWTGCCCAUDAJNX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 385.51, ALogP 3.86, HBA 5, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCCOC)n1
InChIKey: JBYAIZYNVIRCFO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 295.42, ALogP 4.11, HBA 4, HBD 1, PSA 51.58, QED 0.59
Compound (SMILES): CSc1ccccc1C(=O)NCCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: XKQSMFCWDCBDBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.74, ALogP 4.83, HBA 5, HBD 2, PSA 81.75, QED 0.22
Compound (SMILES): Cc1nc(CC2CCN(c3ccc(F)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: KDFXKHRJXMHXCN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.43, ALogP 1.9, HBA 6, HBD 3, PSA 115.65, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)[nH]c3c2CCc2ccccc2-3)cc1
InChIKey: MKOJBIOAVJWOIO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.44, ALogP 5.44, HBA 1, HBD 2, PSA 53.09, QED 0.65
Compound (SMILES): O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(Cc3nnc4n3N=C(c3nn(-c5ccccc5)cc3C(=O)c3ccc5ccccc5c3)CS4)nnc2SC1
InChIKey: WDZGPEAXLWZUHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by luminescence kinase assay
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 885.01, ALogP 8.32, HBA 16, HBD 0, PSA 155.92, QED 0.12
Compound (SMILES): O=C(c1ccc(Nc2nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3o2)cc1)N1CCC[C@H]1CO
InChIKey: VNTJPSXVXBCOHQ-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 > 375 nM (pChEMBL 6.426000118255615)
Descriptors: MW 586.65, ALogP 2.69, HBA 12, HBD 2, PSA 142.21, QED 0.33
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1cccc(Cl)c1
InChIKey: BMAGUPXTIUPNCX-CQSZACIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 150.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.9, ALogP 5, HBA 4, HBD 2, PSA 61.02, QED 0.56
Compound (SMILES): CCc1cccc2c1c(=O)nc1n2-c2cc(C3CCNCC3)ccc2C12CCCCC2
InChIKey: YQDJPXCVTNNGJC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.57, ALogP 4.98, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): CC(C)Oc1ccn2c(-c3csc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: VRROYHVIHJDCJK-KBPBESRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 375.47, ALogP 3.36, HBA 7, HBD 2, PSA 63.48, QED 0.72
Compound (SMILES): Cc1nc(O[C@H]2CC[C@@H](N(C)C)CC2)c(C(=O)N[C@@H]2CCCN(c3nn(-c4ccc(C(N)=O)c(F)c4)c4ncnc(N)c34)C2)s1
InChIKey: RAFTXFWICBMHEO-GGPKGHCWSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of GST-tagged human SGK1 using fluorescein labelled ATP-competitive probe by homogeneous time-resolved fluorescence (HTRF) binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 636.76, ALogP 3.05, HBA 12, HBD 3, PSA 170.41, QED 0.26
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1CC1OC(=O)c2cc(N3CCNCC3)ccc21
InChIKey: NZZLBGFNNMGAIP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.4, ALogP 3.76, HBA 5, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Cc1cccc(CNc2nc3c(c(=O)[nH]2)CN(Cc2cccc(C#N)c2)[C@H](C)C3)c1
InChIKey: LHELPBVBVYMKRN-QGZVFWFLSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 399.5, ALogP 3.51, HBA 5, HBD 2, PSA 84.81, QED 0.69
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: ACGJFLHIFCDLPJ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 317.39, ALogP 1.99, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(C3CCCO3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: POHILYOUUDSDAS-UXMRNZNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 450.58, ALogP 3.05, HBA 6, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)ccc3OC)c12
InChIKey: IIFCCEWBZBDLAS-VXKWHMMOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.66, ALogP 4.07, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2c(OC)cccc12)c1ccccc1
InChIKey: NSTNGGRFLRHWAC-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 428.51, ALogP 6.24, HBA 3, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIKey: HFIAIPYHPUZJIU-QPJJXVBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 15970 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.34, ALogP 3.34, HBA 5, HBD 1, PSA 71.95, QED 0.84
Compound (SMILES): Cc1c(C#N)c(N)nc(N2CCCCC2)c1C#N
InChIKey: LJRMSRFRTOYVSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 241.3, ALogP 1.71, HBA 5, HBD 1, PSA 89.73, QED 0.81
Compound (SMILES): SC[C@@H](Cc1ccccc1)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCCC2)nn1
InChIKey: RTLYSADFDDWWQA-FPSALIRRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured every 5 secs for 10 mins by fluorimetry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.64, ALogP 5.13, HBA 7, HBD 2, PSA 61.2, QED 0.43
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(Cl)nc4)c4ncnc(N)c34)ccc2o1
InChIKey: RGTQMQDOJYPXMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.81, ALogP 2.9, HBA 9, HBD 2, PSA 134.56, QED 0.45
Compound (SMILES): CO[C@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: OJTGJRAKRGEDPI-LLVKDONJSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of C-terminal human full length wild type MALT1 (329 to 824 residues) extracted from baculovirus infected Sf21 cells using Ac-Leu-Arg-Ser-Arg-Rh110-dPro incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.34, ALogP 4.02, HBA 7, HBD 2, PSA 113.75, QED 0.57
Compound (SMILES): Cc1c(-c2ccc3n2Cc2ccc(C(C)(C)O)cc2NC3=O)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: XUFJRVFVWHDNGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 524.55, ALogP 4.44, HBA 6, HBD 3, PSA 109.12, QED 0.32
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: QGNODQGAUQFGFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1022.04
Compound (SMILES): COc1ccc(-c2nnc(N(C)[C@@H]3CCCN(C)C3)c3nccn23)c(O)c1
InChIKey: FXXXJMQDFITZTI-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 368.44, ALogP 2.04, HBA 8, HBD 1, PSA 79.02, QED 0.75
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](N)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: RKUNIHKIXKHKQL-CYBMUJFWSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 405.47, ALogP 1.6, HBA 9, HBD 2, PSA 123.66, QED 0.51
Compound (SMILES): CC(C)N1CCC(Nc2nc(-c3ccc(F)cc3)nc3c2ncn3CCCN2CCCC2)CC1
InChIKey: ZGAWEUXVHLIPJB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 465.62, ALogP 4.4, HBA 7, HBD 1, PSA 62.11, QED 0.53
Compound (SMILES): N.N.O=P(O)(O)OC[C@H]1CN(Cc2ccc(F)nc2F)C[C@@H]1O
InChIKey: GGCWNYNDTBQKIE-BPRGXCPLSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 324.22, ALogP 0.26, HBA 5, HBD 3, PSA 103.12, QED 0.53
Compound (SMILES): Cc1noc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: RIHAUZKEFBPHOX-HBGVWJBISA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.99, ALogP 6.44, HBA 6, HBD 3, PSA 130.76, QED 0.32
Compound (SMILES): CO[C@@H](C)c1c(NC(=O)Nc2cnc3c(c2)COc2ccnn2-3)cnc2cc(Cl)nn12
InChIKey: BSWZCXJUPPMPMF-JTQLQIEISA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human full length His-tagged MALT1 (1 to 824 residues) infected in baculovirus infected Insect cells using Ac-LRSR-AMC as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.85, ALogP 3.21, HBA 9, HBD 2, PSA 120.49, QED 0.5
Compound (SMILES): NC(=O)[C@@H](N)CCCNCNCCCSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MKQKDFMSNUVWKO-ZMQIFIKISA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 483.6, ALogP -2.12, HBA 13, HBD 7, PSA 212.48, QED 0.11
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(-c4ccc5c(c4)OCO5)nc4ccsc34)ccc2n1
InChIKey: SKSTWKWCCUYBDF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.49, ALogP 5.27, HBA 8, HBD 2, PSA 95.18, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)NC4CCN(Cc5ccccc5)CC4)C=C[C@@]31CCN(C)C2
InChIKey: AUHJFZLZTXKJNB-QECWJDIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE measured after 10 mins by Ellman's method
Measurement: IC50 = 369.83 nM (pChEMBL 6.429999828338623)
Descriptors: MW 503.64, ALogP 4.25, HBA 6, HBD 1, PSA 63.27, QED 0.62
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3ccc(OCc4ccccc4)cc3)n2)C1
InChIKey: FDVSHIANJSKMHR-LJQANCHMSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.58, ALogP 3.13, HBA 9, HBD 3, PSA 135.36, QED 0.42
Compound (SMILES): Nc1cccc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O.[Na+]
InChIKey: HRWODAAUJJETKM-PNRIWTGUSA-M
Target: Biotin--[acetyl-CoA-carboxylase] ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6YFP0
Assay: Binding affinity to Mycobacterium tuberculosis BPL assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 569.67, ALogP -1.09, HBA 11, HBD 7, PSA 209.93, QED 0.1
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2cc(C(F)(F)C(F)(F)F)ccc21
InChIKey: NQHOUKMPKIMJJD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.33, ALogP 3.47, HBA 3, HBD 1, PSA 54.35, QED 0.75
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(Cl)c(Nc2ccsc2C(=O)O)c(Cl)c1
InChIKey: LPPYVZNSYHOKKW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.27, ALogP 5.5, HBA 4, HBD 3, PSA 78.01, QED 0.56
Compound (SMILES): N#Cc1ccc(OCc2nccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: BAMHIFBZXKZSMQ-IBGZPJMESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 578.63, ALogP 4.01, HBA 11, HBD 1, PSA 135.62, QED 0.29
Compound (SMILES): C=CS(=O)(=O)N1CCC(CNc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: OZDWETDBTNJZPM-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.58, ALogP 3.59, HBA 9, HBD 3, PSA 135.36, QED 0.42
Compound (SMILES): C[C@@]12CC/C(=C/CO)C[C@H]1CCc1ccccc12
InChIKey: HMLMODSANHDPOK-ZMRGCFQXSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 242.36, ALogP 3.61, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCC3)C1
InChIKey: RNMZAJDQUZRCLD-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 ATPase (unknown origin) by ADP-Glo luminescent assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 392.43, ALogP 3.86, HBA 5, HBD 2, PSA 61.28, QED 0.83
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: BDYPOULOEKYZQF-ZMTVJDMPSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 527.67, ALogP 6.38, HBA 5, HBD 1, PSA 66.93, QED 0.27
Compound (SMILES): O=C1CCc2ccc(-c3ccnc4[nH]ccc34)cc2CN1c1ccccc1
InChIKey: AOLFZRLIBFPKES-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.43, ALogP 4.71, HBA 2, HBD 1, PSA 48.99, QED 0.57
Compound (SMILES): O=C(CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1)Nc1ccc(F)cc1
InChIKey: VWEVBZINTUVWOA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.57, ALogP 6.12, HBA 6, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c1
InChIKey: WBYGGOLUKKQQDV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 375.36, ALogP 1.02, HBA 6, HBD 3, PSA 142.53, QED 0.64
Compound (SMILES): CC(C)OC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccnc1
InChIKey: OYOSMKDITKQNPZ-MUUNZHRXSA-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) protein-protein interaction preincubated for 15 mins followed by PD-1-Eu addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 639.97, ALogP 6.72, HBA 7, HBD 2, PSA 89.91, QED 0.16
Compound (SMILES): CCCCc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: PTOYNVRNWPWPLY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.51, ALogP 4.86, HBA 4, HBD 1, PSA 51.58, QED 0.69
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CN1CCC(C(=O)Nc2ccccc2N)C1
InChIKey: UGOIKDWKIATDOV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 492.62, ALogP 5.78, HBA 5, HBD 2, PSA 80.48, QED 0.32
Compound (SMILES): CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCOCC5)CC4)cc3)CC2)n1
InChIKey: IZYKAMLGSJWIIA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.64, ALogP 4.53, HBA 7, HBD 0, PSA 80.93, QED 0.56
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(N[C@H]3CCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1cccc(Br)c1
InChIKey: RESLLEBSJRPIIU-BXKJMJEDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.45, ALogP 4.19, HBA 8, HBD 1, PSA 102.24, QED 0.42
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1CO
InChIKey: MCTFWHKMGAFQIE-JVZYCSMKSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 assessed as decrease in hmdUMP hydrolysis preincubated for 30 mins followed by hmdUMP addition measured after 30 mins in presence of NADH
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.2, ALogP -2.27, HBA 8, HBD 5, PSA 171.31, QED 0.36
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3ccccc3n2)n1
InChIKey: LJEQCGVTZTZTON-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 355.42, ALogP 3.42, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CCC(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: URCUCYNBNZTFMX-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 555.61, ALogP 4.97, HBA 8, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): Cc1cccc(Cn2nc(C(=O)NCCCCCCC(=O)NO)c3c2-c2ccc(-c4c(C)noc4C)cc2CC3)c1
InChIKey: FONRPJRCDPZTNQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCCc2cccc(Cl)c2)cn1
InChIKey: LUINQHPTQVXROO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.85, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nc2c(O)ccc(Cl)c2s1)c1ccc(O)cc1
InChIKey: KPHGIIMQIYEPEU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP bound KRas G12D mutant (unknown origin) assessed as dissociation constant by 1H NMR analysis
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.81, ALogP 3.16, HBA 6, HBD 3, PSA 99.52, QED 0.67
Compound (SMILES): Oc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: HCGUYMYQRRNDCR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 460.97, ALogP 5, HBA 6, HBD 1, PSA 65.63, QED 0.44
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1cc2ccccc2[nH]1
InChIKey: ZUMKWURUKYIZHV-PMERELPUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 552.63, ALogP 3.22, HBA 6, HBD 4, PSA 115.92, QED 0.14
Compound (SMILES): Cl.Cl.Cl.NCCN[C@H]1CC[C@@H](Nc2ncc3cc2C(=O)N([C@H]2CC[C@@H](N)CC2)CCCCCN2/C(=N/S3(=O)=O)Sc3c(Cl)ccc(O)c32)CC1
InChIKey: JVJCIZUYLGFJFP-YADDNHJXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 705.35, ALogP 4.27, HBA 11, HBD 5, PSA 179.27, QED 0.29
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: FAXYZZWGTBXCGO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.4, ALogP 4.7, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1F)NC1CCN(c2c(F)cc(N3CCCS3(=O)=O)cc2F)C1=O
InChIKey: RFERJWXZEOVVQX-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 receptor expressed in CHO cells assessed as forskolin/IBMX-induced intracellular cAMP level incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 536.45, ALogP 3.59, HBA 4, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): COc1ccc2c(c1)N(C[C@H]1CCCN1)CC2
InChIKey: RKGCPSGUEDEGFH-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-Hydroxy-DPAT from human 5-HT-1A receptor incubated for 90 mins by microbeta2 microplate counter based radioligand binding assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 232.33, ALogP 1.81, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: XEQIZFQGXLKCIN-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.44, ALogP 5.19, HBA 4, HBD 3, PSA 88.69, QED 0.51
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)c3F)C[C@H]3C[C@@H]4C3(C)C)C2)C1
InChIKey: OODLIPAMTKJYFP-CYFREDJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.61, ALogP 5.66, HBA 4, HBD 1, PSA 56.67, QED 0.47
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OC[C@@H]3COCCO3)n2)cc1
InChIKey: DJAHNIDVDVVYRT-IBGZPJMESA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.42, ALogP 2.77, HBA 6, HBD 1, PSA 70.04, QED 0.78
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: SZPONHZDPSCMTB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 370.48, ALogP 5.88, HBA 3, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CP(=O)(O)O)O2)cc1CO
InChIKey: WTSGRSQXELEVKY-XLPZGREQSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Binding affinity to DNPH1 (unknown origin) assessed as equilibrium constant
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.21, ALogP -2.14, HBA 7, HBD 5, PSA 162.08, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(NC3CCN(C(C)C)CC3)c3ncn(CCCN4CCCC4)c3n2)o1
InChIKey: RAFDQAJCWFXJOA-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 451.62, ALogP 4.17, HBA 8, HBD 1, PSA 75.25, QED 0.55
Compound (SMILES): C=CC(=O)N1CCc2c(nc(N3CCCC3=O)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: ROCBFQPMZGNAHC-CQSZACIVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 217.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 498.98, ALogP 1.82, HBA 9, HBD 1, PSA 116.68, QED 0.59
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OCCCCCC(=O)NO
InChIKey: BSJATJZGNAZGEL-CWNWUREWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 536.54, ALogP 2.2, HBA 11, HBD 4, PSA 172.57, QED 0.08
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNC(C)(C)C(=O)NO
InChIKey: TZXJIDUGTIZLIO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 4.02, HBA 6, HBD 3, PSA 92.71, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)NCCc4ccccc4)CC3)C2=O)cc1
InChIKey: IMGRNUICMKOPSN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 527.63, ALogP 3.4, HBA 5, HBD 3, PSA 105.22, QED 0.32
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OCC3COCCO3)n2)cc1
InChIKey: DJAHNIDVDVVYRT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 359.42, ALogP 2.77, HBA 6, HBD 1, PSA 70.04, QED 0.78