lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 2916 nM (pChEMBL 5.539999961853027)
Descriptors: MW 162.99
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: WCYASGGKPSDZRF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 537.61, ALogP 5.32, HBA 7, HBD 2, PSA 88.61, QED 0.47
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: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from human PBR receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 434.59, ALogP 3.07, HBA 8, HBD 2, PSA 88.13, QED 0.59
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(C5COC5)c4n3)cc1)C2
InChIKey: RSAUFDDBTGISOB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide 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 = 3981.07 nM (pChEMBL 5.400000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.45, ALogP 1.1, HBA 8, HBD 2, PSA 140.64, QED 0.58
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 C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (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 = 830 nM (pChEMBL 6.079999923706055)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 512.56, ALogP 5.26, HBA 7, HBD 2, PSA 94.6, QED 0.49
Compound (SMILES): CSc1ccccc1C(=O)NCCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: XKQSMFCWDCBDBB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 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): O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(Cc3nnc4n3N=C(c3nn(-c5ccccc5)cc3C(=O)c3ccc5ccccc5c3)CS4)nnc2SC1
InChIKey: WDZGPEAXLWZUHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly (Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay relative to control
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 885.01, ALogP 8.32, HBA 16, HBD 0, PSA 155.92, QED 0.12
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 2842 nM (pChEMBL 5.550000190734863)
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: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 375.47, ALogP 3.36, HBA 7, HBD 2, PSA 63.48, QED 0.72
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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 406.4, ALogP 3.76, HBA 5, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: ACGJFLHIFCDLPJ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.66, ALogP 4.07, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): COc1ccc(-c2nnc(N(C)[C@@H]3CCCN(C)C3)c3nccn23)c(O)c1
InChIKey: FXXXJMQDFITZTI-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.44, ALogP 2.04, HBA 8, HBD 1, PSA 79.02, QED 0.75
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 human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 578.63, ALogP 4.01, HBA 11, HBD 1, PSA 135.62, QED 0.29
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 = 22908.68 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 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 = 2.6 nM (pChEMBL 8.59000015258789)
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 autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at Km concentration
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.43, ALogP 4.71, HBA 2, HBD 1, PSA 48.99, QED 0.57
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 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
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: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Binding affinity to Escherichia coli LpxC assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.401 nM (pChEMBL 9.399999618530273)
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: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 369.51, ALogP 4.86, HBA 4, HBD 1, PSA 51.58, QED 0.69
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: 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: Kd = 570 nM (pChEMBL 6.239999771118164)
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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.42, ALogP 3.42, HBA 6, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): Cc1cccc(Cn2nc(C(=O)NCCCCCCC(=O)NO)c3c2-c2ccc(-c4c(C)noc4C)cc2CC3)c1
InChIKey: FONRPJRCDPZTNQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 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 > 1000 nM (pChEMBL 6)
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/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 66700 nM (pChEMBL 4.179999828338623)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 36340 nM (pChEMBL 4.440000057220459)
Descriptors: MW 460.97, ALogP 5, HBA 6, HBD 1, PSA 65.63, QED 0.44
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 GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1690 nM (pChEMBL 5.769999980926514)
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), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain membrane MAGL preincubated for 30 mins followed by TAMRA-FP addition and measured after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.4, ALogP 4.7, HBA 3, HBD 0, PSA 32.78, QED 0.64
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), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse 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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 469.44, ALogP 5.19, HBA 4, HBD 3, PSA 88.69, QED 0.51
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: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 359.42, ALogP 2.77, HBA 6, HBD 1, PSA 70.04, QED 0.78
Compound (SMILES): C=CC(=O)N1CCc2c(nc(N3CCCC3=O)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: ROCBFQPMZGNAHC-CQSZACIVSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/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 = 198.4 nM (pChEMBL 6.699999809265137)
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: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 using fluorogenic peptide p53 (379 to 382 residues) RHKK(Ac) as substrate by fluorescence based analysis
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 536.54, ALogP 2.2, HBA 11, HBD 4, PSA 172.57, QED 0.08
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)NCCc4ccccc4)CC3)C2=O)cc1
InChIKey: IMGRNUICMKOPSN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
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: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 359.42, ALogP 2.77, HBA 6, HBD 1, PSA 70.04, QED 0.78
Compound (SMILES): Cc1ncoc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KJYKPLPGNQJYHF-QHCPKHFHSA-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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): Cc1cc(C(F)(F)F)cc(O)c1-c1nnc(N[C@@H]2CCCN(C)C2)c2c1CCC2
InChIKey: NRTCUCSRPZZGMY-CQSZACIVSA-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-6 secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.45, ALogP 4.17, HBA 5, HBD 2, PSA 61.28, QED 0.8
Compound (SMILES): NC(=O)CCOc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: JZGQEJKOMGJSHQ-NRFANRHFSA-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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.57, ALogP 1.45, HBA 7, HBD 4, PSA 129.81, QED 0.39
Compound (SMILES): C#CCCC(=O)NCCCOc1cc(C)c(C(=O)N[C@@H](CNC(=O)CNC(=O)c2cccc(NC(=N)N)c2)C(=O)O)c(C)c1
InChIKey: YUSYJMLCHIRWPN-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 607.67, ALogP 0.64, HBA 7, HBD 8, PSA 224.83, QED 0.06
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2cccc3ccccc23)c2ccccc21)c1ccccc1.[Br-]
InChIKey: UALBXQAUHZHLKC-CZCBIWLKSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.63, ALogP 6.17, HBA 2, HBD 1, PSA 37.91, QED 0.25
Compound (SMILES): O=C(NO)C(CC1CCOCC1)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: OZUBCDWKMSSERS-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.55, ALogP 3.34, HBA 5, HBD 4, PSA 112.68, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2c2ccccc2)CC1
InChIKey: OZMOTKISSBAPLH-BUHFOSPRSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human PBMC cells assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated for 15 mins followed by calcium ionophore stimulation and measured after 2 hrs by FRET analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 374.48, ALogP 4.28, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cc1cccc(/C=C/C(=O)Nc2ccc3[nH]ccc3c2)c1
InChIKey: UNYIDEDNKNEDMJ-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 276.34, ALogP 4.13, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(C#N)c1
InChIKey: BUQOJQWINPOKBW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.44, ALogP 3.01, HBA 6, HBD 0, PSA 78.99, QED 0.66
Compound (SMILES): O=C1CCCc2nc(Nc3cc(Cl)c(Cl)c(Cl)c3)ncc21
InChIKey: HZQGBOOFWHQBQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.61, ALogP 4.7, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1noc(C)c1C(=O)NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIKey: ZLMWVLPEVTUYRD-SANMLTNESA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 532.6, ALogP 2.34, HBA 8, HBD 3, PSA 126.16, QED 0.22
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)Nc1ccc2[nH]ccc2c1
InChIKey: CIEQXXBAOCEXRY-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 280.3, ALogP 3.96, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCNNC(=O)c1cc(F)c(CNc2cccc3cccnc23)cc1F
InChIKey: PQVDHBNSEFMVQH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.38, ALogP 3.38, HBA 4, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCC(NC5CCOCC5)CC4)ccc3OC)c12
InChIKey: WCDWMKOBPBZBCO-GPNIZQGCSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 584.76, ALogP 5.5, HBA 9, HBD 4, PSA 119.48, QED 0.18
Compound (SMILES): CN1CCC(Nc2nc(-c3ccncc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: MWPBRIVFJVFIRG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.58, ALogP 3.49, HBA 7, HBD 1, PSA 62.11, QED 0.63
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(C(=O)NC(C)(C)C)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: HRDOWOLICGGEHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 489.54, ALogP 2.33, HBA 10, HBD 3, PSA 157.09, QED 0.37
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNC4CCOCC4)cnc3OC)c12
InChIKey: ZTEGFPMPHYTOTE-NRFANRHFSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.65, ALogP 3.46, HBA 10, HBD 4, PSA 132.37, QED 0.24
Compound (SMILES): CC(C)(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4ccnnc4)cnc3N)cc2)cc1)N1CCN(CCO)CC1
InChIKey: KDSZLYPHXVTKJM-HEVIKAOCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 635.81, ALogP 4.5, HBA 9, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCCO)nc2N1C(C)C
InChIKey: LEUXJNWZQBOVHQ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.09, ALogP 3.36, HBA 9, HBD 2, PSA 97.3, QED 0.47
Compound (SMILES): C=CC(=O)N1CCc2c(ccnc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: GUHADDJCUPWYFD-CQSZACIVSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/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 = 106.9 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.9, ALogP 2.3, HBA 7, HBD 1, PSA 83.48, QED 0.75
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)NC4CCCC4)CC3)C2=O)cc1
InChIKey: VYSPDOWRSOBEBQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 1131.2 nM (pChEMBL 5.949999809265137)
Descriptors: MW 491.59, ALogP 3.1, HBA 5, HBD 3, PSA 105.22, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)CC(=S)N2
InChIKey: UCDWPXLRRMNYFF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A (1-448) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 268.34, ALogP 3.23, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4c(c3)OCCO4)[nH]2)cc1
InChIKey: CUEBGJSCUWKRJU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.5, ALogP 3.61, HBA 6, HBD 4, PSA 131.36, QED 0.32
Compound (SMILES): O=C(/C=C/C1CCC1)N1CCC2(CCCC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: CEPQMDJYNSGHER-RMKNXTFCSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human PBMC cells assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated for 15 mins followed by calcium ionophore stimulation and measured after 2 hrs by FRET analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 404.91, ALogP 4.71, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: NSANLEMEAJLVRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGlu2R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 353.37, ALogP 3.89, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CCCCNc1nc(N)nc2c3ccccc3n(Cc3ccccc3OC)c12
InChIKey: GCVJCJOFJDIUQJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.48, ALogP 4.44, HBA 6, HBD 2, PSA 77.99, QED 0.47
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: BAEYDKCLEBNDKD-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 559.95, ALogP 6.32, HBA 4, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: MJAASTHBRBXAEE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.32, ALogP 3.43, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ncncc1OCC1CC1)n2Cc1ccc(Cl)cc1
InChIKey: WPNLXYRWUDIHPM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in T-REx-293 cells
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 496.96, ALogP 2.23, HBA 10, HBD 1, PSA 117.06, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)cc1C(F)(F)F
InChIKey: VLIUQMHVIDFADU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 501.49, ALogP 4.16, HBA 6, HBD 2, PSA 119.97, QED 0.43
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ns3)cnc2c1
InChIKey: FSCYBCDCSDAOHK-STQMWFEESA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.46, ALogP 2.75, HBA 8, HBD 2, PSA 76.37, QED 0.71
Compound (SMILES): COc1ccc(Cc2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1
InChIKey: WOMFNGUEQKMNHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.35, ALogP 2.54, HBA 5, HBD 1, PSA 73.44, QED 0.78
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(C(=O)O)c(O)c2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZWYYKJOSOWGKHG-BRJLIKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 198.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 512.51, ALogP 1.15, HBA 12, HBD 3, PSA 200.7, QED 0.23
Compound (SMILES): NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CNC(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: TXEMDGWATYPGTC-IBGZPJMESA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 816.39, ALogP 2.25, HBA 9, HBD 5, PSA 172.68, QED 0.15
Compound (SMILES): CC(C)(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: LUPYELFPJGRCGY-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 345.44, ALogP 2.77, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc(NC3CCN(C)CC3)c3ccn(CCCN4CCCC4)c3n2)o1
InChIKey: ARUPRFIQPXKZIK-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 422.58, ALogP 3.99, HBA 7, HBD 1, PSA 62.36, QED 0.62
Compound (SMILES): CC(C)Cc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: VELNPMYOTAATEV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.51, ALogP 4.72, HBA 4, HBD 1, PSA 51.58, QED 0.73
Compound (SMILES): O=C1c2c(sc3c2CCCCC3)OC(c2ccccc2)N1c1ccccc1
InChIKey: MRZODELYPSRORZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 375.49, ALogP 5.76, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)c3ccccc3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: CKOGCEXQBQFKTK-MHZLTWQESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 27.46 nM (pChEMBL 7.559999942779541)
Descriptors: MW 642.73, ALogP 4.83, HBA 11, HBD 0, PSA 118.03, QED 0.22
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@@]2(O)CC[C@@H](c3nnn[nH]3)O[C@@H]2[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: WDLAYZJWBUCTBU-VBQGJZLZSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to recombinant human E-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 754.74, ALogP -1.41, HBA 19, HBD 6, PSA 280.66, QED 0.1
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNc3ccccc3)cc2)cc1
InChIKey: XTHBEIHRROLCCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6-his/FLAG tagged full length human recombinant HDAC1 (1 to 482 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 17480 nM (pChEMBL 4.760000228881836)
Descriptors: MW 535.65, ALogP 4.47, HBA 5, HBD 3, PSA 93.78, QED 0.25
Compound (SMILES): C[C@@H]1CCCC[C@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: VVDOBAZDCALNDT-GIPWTMENSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human Th17 cells assessed as inhibition of CCL20-induced chemotactic migration preincubated for 30 mins followed by CCL20 addition measured after 1 hr by CyQUANT dye based analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 386.45, ALogP 2.21, HBA 7, HBD 3, PSA 111.63, QED 0.68
Compound (SMILES): O=C(CCc1cnc(C(=O)NCc2cccnc2)cn1)c1ccc(F)c(F)c1
InChIKey: JNMIINAGHIZOCQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.37, ALogP 2.9, HBA 5, HBD 1, PSA 84.84, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1ccn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: VSJPLQLNSXPPTF-RDJZCZTQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.47, ALogP 2.65, HBA 6, HBD 3, PSA 83.35, QED 0.62
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(Cl)c(F)c1
InChIKey: WYCZFZZQVIFSCZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: DGTOTLNWYIPICY-AQSWXANUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 755.03, ALogP 2.9, HBA 7, HBD 6, PSA 161.16, QED 0.1
Compound (SMILES): C[C@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)NO
InChIKey: VBYFTDKIELAZEE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant GST-tagged human HDAC6 extracted from Sf9 insect cells using fluorogenic substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.61, ALogP 5.19, HBA 6, HBD 3, PSA 92.71, QED 0.17
Compound (SMILES): CN1CCC(Nc2nc(-c3ccc(C#N)c(F)c3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: DDRWRGKNIJPLMH-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.59, ALogP 4.1, HBA 7, HBD 1, PSA 73.01, QED 0.57
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cc(F)ccc3F)cc12
InChIKey: HNQBXVLSCZMMDQ-LZCJLJQNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)cc(F)c3OC)nc2N1C1CCCC1
InChIKey: SJILOTQXSDRDTH-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.65, ALogP 4.01, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc12
InChIKey: ZHYFPCWVEYADJE-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.6, ALogP 4.49, HBA 7, HBD 1, PSA 66.29, QED 0.62
Compound (SMILES): Cn1ccnc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: WBZRCAWRHJZLJZ-QHCPKHFHSA-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 SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): CC(C)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1
InChIKey: YPPNFJUCWALNBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 313.31, ALogP 3.3, HBA 5, HBD 0, PSA 86.51, QED 0.49
Compound (SMILES): O=C(NCCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: RPYCCWLALQULGM-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 513.06, ALogP 5.23, HBA 4, HBD 2, PSA 91.4, QED 0.41