lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OMBRGXWTKSLPCI-NNCBHNLGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 2169 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2758.35
Compound (SMILES): Cc1ccc(C(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cn1
InChIKey: JHEKCMNDZXOLGB-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.51, ALogP 6.09, HBA 6, HBD 0, PSA 65.6, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccs3)no2)cc1
InChIKey: HUNKXUHPHUFOQG-MDWZMJQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 387.46, ALogP 5.88, HBA 5, HBD 0, PSA 52.33, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C1CCCCC1)C(C)C
InChIKey: XJEVQENCCRCODH-MHBIAHNXSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 332.48 nM (pChEMBL 6.480000019073486)
Descriptors: MW 2414.8
Compound (SMILES): c1ccc2c(c1)N(CCc1nnn[nH]1)c1ccccc1C21CCCCC1
InChIKey: FRZCZQVXQOLHQS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 345.45, ALogP 4.14, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1COc1cc(Cl)ccc1-2
InChIKey: RVXDEQDSCZUOIM-SLEUVZQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-HG production incubated with compound for 48 hrs by D2HG assay kit based fluorescence assay
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 458.88, ALogP 4.06, HBA 8, HBD 1, PSA 94.4, QED 0.62
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
InChIKey: ROAQOBCFTIURQH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.53, ALogP 5.49, HBA 7, HBD 2, PSA 98.78, QED 0.34
Compound (SMILES): CC1=C(C(=O)O[C@H](C)C(F)(F)F)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: WEBDASJNSDOZKP-ZVDHGWRTSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 17.03 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.35, ALogP 4.41, HBA 6, HBD 1, PSA 69.29, QED 0.67
Compound (SMILES): N[C@@]1(C(=O)O)CN(Cc2cccnc2)C[C@@H]1CCCB(O)O
InChIKey: KPJRAPCRUFCCQE-JSGCOSHPSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 307.16
Compound (SMILES): C=C1[C@H](OC(=O)c2ccccc2)[C@H]2[C@@H](OC(C)=O)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](O)[C@H]1OC(C)=O
InChIKey: PQNNHWCHNOPKGC-PSLQACODSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 612.67, ALogP 3.32, HBA 11, HBD 1, PSA 159.57, QED 0.3
Compound (SMILES): O=C(NCCc1cc(C(=O)NO)no1)c1ccc(Cl)c(Cl)c1
InChIKey: JFGOILLZIAIYGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.15, ALogP 2.07, HBA 5, HBD 3, PSA 104.46, QED 0.57
Compound (SMILES): CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2cccc(F)c2)C1=O
InChIKey: KERGHNYTQVNXGH-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.34, ALogP 2.35, HBA 4, HBD 1, PSA 90.27, QED 0.68
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: UTTCEXYJPJOAEA-DDMQDKFGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2607.92
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1NS(=O)(=O)c1csc(N)n1
InChIKey: KOFXEFYJGOGEEP-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.4, ALogP 2.96, HBA 9, HBD 2, PSA 131.69, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1OC
InChIKey: KLWMAHOBHKXMAY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 1017.1 nM (pChEMBL 5.989999771118164)
Descriptors: MW 355.35, ALogP 2.38, HBA 6, HBD 2, PSA 102.54, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCC(=O)O)[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: QFADCDGPZHWTEJ-FXAWDEMLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 737.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 479.94, ALogP 2.06, HBA 5, HBD 3, PSA 146.87, QED 0.49
Compound (SMILES): Clc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: PZZNGHIDLIMZJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 507.47, ALogP 5.37, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(Cc1ccccc1)C1CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: BRPDWHMIKXNCAM-CMNOPYIJSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 635.84, ALogP 3.98, HBA 8, HBD 6, PSA 171.32, QED 0.06
Compound (SMILES): CNC(=O)c1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIKey: ASUSIIKTTAIBGT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.8, ALogP 3.15, HBA 3, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccccc3)c(=O)c3ccccc23)cn1
InChIKey: VTTHLQZKGGQAGE-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 358.4, ALogP 3.04, HBA 5, HBD 1, PSA 68.92, QED 0.61
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(CC(F)(F)F)c(O)cc2Br)C1=O
InChIKey: IZTAYBMVMUVNHR-KMKOMSMNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.18, ALogP 3.93, HBA 4, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O
InChIKey: ZHYBFFPVGAVGHT-MROCVUNXSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in Xenopus laevis oocytes at -80 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2701.12
Compound (SMILES): CC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: PWIQTGILSVGIFX-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 250.25, ALogP 2.94, HBA 3, HBD 0, PSA 51.21, QED 0.58
Compound (SMILES): O=C(COc1ccccc1)Nc1cccnc1
InChIKey: YERVZSCNCUXQAH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 150000 nM (pChEMBL 3.819999933242798)
Descriptors: MW 228.25, ALogP 2.1, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2CC2CCN(C(=O)CO)CC2)cc(C)c1O
InChIKey: JQIZLCCTAYQZIS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.49, ALogP 3.26, HBA 5, HBD 2, PSA 78.59, QED 0.71
Compound (SMILES): CC(C)C(=O)N1C[C@H](O)C[C@H]1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: SUYOFLPWVHGGFW-QPPBQGQZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.62, ALogP 3.48, HBA 9, HBD 2, PSA 123.8, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cc(F)cc(C(F)(F)F)c3)ccc12
InChIKey: YPWKZMQJXMNLTB-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.35, ALogP 4.77, HBA 4, HBD 1, PSA 76.74, QED 0.47
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccc(Br)cc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XLWKJSIPIWJALQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 2828.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 534.42, ALogP 2.75, HBA 9, HBD 2, PSA 149.51, QED 0.27
Compound (SMILES): Cc1c(NC(=O)c2cc(CN(C)CCO)cn3ccnc23)cccc1-c1ccccc1
InChIKey: CUJHPMJGKZGBFN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 3.99, HBA 5, HBD 2, PSA 69.87, QED 0.48
Compound (SMILES): CCCS(=O)(=O)Oc1ccc(-c2ccc3sccc3c2)cc1
InChIKey: VPIIHEAGDAJDAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant N-HA-tagged carbonic anhydrase 2 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 332.45, ALogP 4.69, HBA 4, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CC(=O)NCCCC[C@@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C
InChIKey: JPKURIUSIZMVHB-NXUCNJKMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 893.06, ALogP -2.87, HBA 11, HBD 11, PSA 343.52, QED 0.04
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccc[nH]3)nc3ccccc23)c1
InChIKey: FGHQGUOXZCKHKM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 311.35, ALogP 4.24, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: YLDQYSJOXZDHDL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 225.3 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.38, ALogP 4.17, HBA 5, HBD 2, PSA 84.59, QED 0.65
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: QXVLZWCSEWFKBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.65, ALogP 5.29, HBA 5, HBD 1, PSA 63.03, QED 0.34
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ccn[nH]3)c2=O)c1
InChIKey: QUUZSYKVUVBMSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 437.77, ALogP 3.55, HBA 6, HBD 2, PSA 112.8, QED 0.63
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: WPBPWIAMOQOWJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.57, ALogP 4.73, HBA 6, HBD 0, PSA 87, QED 0.19
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCCC(N)=O)n2)cn1
InChIKey: RQIHWUXZUCCRLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.39, ALogP 1.44, HBA 7, HBD 2, PSA 109.92, QED 0.7
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCN3c3ccccc32)cc1
InChIKey: PNNMYUCAQIYUCE-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.43, ALogP 4.42, HBA 4, HBD 0, PSA 42.63, QED 0.7
Compound (SMILES): CC(C)(C)CC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: JRHWZHMYEZGAQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 537.5, ALogP 6.31, HBA 6, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: GDJIEXSMWYYPNV-LDORZWFRSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of purified human proteinase 3 using MeOSuc-AAPV-MCA as substrate by fluorescence based assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1395.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2C[C@H]3CO[C@H]4OC2C[C@@H]34)cc1
InChIKey: NEABZPBSTVJYAP-IKKXBQPXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 588.72, ALogP 3.19, HBA 8, HBD 2, PSA 123.63, QED 0.39
Compound (SMILES): COc1cc(-c2nc(C(=O)Nc3ccccc3)nn2-c2ccc(F)c(Cl)c2)cc(OC)c1OC
InChIKey: OHYYXYBDKWKIGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 by ELISA
Measurement: IC50 = 19.82 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.9, ALogP 5, HBA 7, HBD 1, PSA 87.5, QED 0.4
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: NGFYNIUDQHLHCZ-UFYOPRSDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2367.74
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: LYMKGLACFKPIFB-IBKSBIDFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR receptor expressed in HEK293 cells assessed as intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1499.05
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: HMJWDRNCIBKVLK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 419.51, ALogP 3.78, HBA 7, HBD 1, PSA 86.27, QED 0.51
Compound (SMILES): O=C1NCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: VTJCHLDYABYQLB-KMDXXIMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by EIA method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): CC(C)n1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: JCMOCENFFULVGB-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.53, ALogP 4.88, HBA 6, HBD 1, PSA 87.36, QED 0.53
Compound (SMILES): CCN(CC)Cc1ccc(CN2CCCc3[nH]c4ccc(F)cc4c3C2)cc1.Cl.Cl
InChIKey: IMWUGRRCPNOHGU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.52, ALogP 5.1, HBA 2, HBD 1, PSA 22.27, QED 0.64
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccccc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccccc1
InChIKey: UHSXCNMRSYXNKU-MTFLDOHZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 271.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 933.17, ALogP 11.27, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NS(C)(=O)=O
InChIKey: UYUSPKGRFBQYRG-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.31, ALogP 0.92, HBA 6, HBD 1, PSA 94.07, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2F)c(-c2ccc(F)cc2)n1
InChIKey: FBACRSKJFHDTDV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin)
Measurement: IC50 > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 392.33, ALogP 5.61, HBA 2, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c(-c2ccc(OCCO)nc2)cn1
InChIKey: YALDEOHOWDMWAG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 411.42, ALogP 2.46, HBA 8, HBD 3, PSA 127.72, QED 0.52
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3Cl)cn(C)c(=O)c2[nH]1
InChIKey: OCYNKQMSOZDDMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 528.03, ALogP 4.83, HBA 6, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): COP(C)(=O)N1CCN(c2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: JCPQRCPOUYKJDH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.23, ALogP 2.81, HBA 8, HBD 2, PSA 116.32, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2C(F)F)ccc1OCC1CCOCC1
InChIKey: MZELSCUCXSOLFJ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.5, ALogP 3.26, HBA 5, HBD 2, PSA 107.72, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(F)(F)C2)c1
InChIKey: NZVGPUQRJJZDGG-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.87, ALogP 4.68, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CN(C(=O)Nc1cccc(Oc2ccccc2)c1)C1CCN(C#N)C1
InChIKey: BVCHAZYUWHUTRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.4, ALogP 3.5, HBA 4, HBD 1, PSA 68.6, QED 0.87
Compound (SMILES): C[C@@H](O)[C@H](CO)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: PRWQQLFMBINSAW-ABAIWWIYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 340.38, ALogP 1.25, HBA 6, HBD 4, PSA 112.88, QED 0.54
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: FCCHSSMWBPWAGP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 449.04, ALogP 6.52, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): NC(=O)Cc1ccc(Nc2nnc(-c3ccccc3OCC3COCCO3)c3sccc23)c(F)c1
InChIKey: NZPBVZAPPICUKF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19357
Assay: Induction of GLUT4 translocation in rat L6-GLUT4myc differentiated myotube cells after 20 mins by chemiluminescent method
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.55, ALogP 4.06, HBA 8, HBD 2, PSA 108.59, QED 0.38
Compound (SMILES): COc1cccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1
InChIKey: WNUULHMTCIVMEF-YNEHKIRRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.52, ALogP 0.44, HBA 12, HBD 3, PSA 177.7, QED 0.44
Compound (SMILES): C[C@H]1CC[C@@](O)(CNC(=O)c2cc(C3CCOC3)n3cccc(Cl)c23)CC1
InChIKey: XXKLQKSQFMIASW-XBAKSLADSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 20 mins followed by stimulation with BzATP for 30 mins by sandwich ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 390.91, ALogP 3.77, HBA 4, HBD 2, PSA 62.97, QED 0.83
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ncc(OC(C)C)cn4)C3)cc2c1C
InChIKey: NRKCOQOCHCFMPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 3204 nM (pChEMBL 5.489999771118164)
Descriptors: MW 392.46, ALogP 2.44, HBA 7, HBD 1, PSA 93.13, QED 0.71
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2cc3c(=O)oc4ccccc4c3n2)c1
InChIKey: XGSNPGVCMDTHQS-UHFFFAOYSA-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 354.39, ALogP 3, HBA 6, HBD 0, PSA 82.17, QED 0.52
Compound (SMILES): O=C(CCCCCSc1nc(-c2ccc3ccccc3c2)cc(=O)[nH]1)NO
InChIKey: IQFOLJQYULLTTM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using RHK-K(Ac) as substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.47, ALogP 3.75, HBA 5, HBD 3, PSA 95.08, QED 0.18
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)S1(=O)=O
InChIKey: GRGRTUINUULRTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 3.19, HBA 6, HBD 0, PSA 93.52, QED 0.62
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: HRKFSHNFVAZOPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.63, ALogP 3.78, HBA 7, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: MMNHRQYZMRZPPN-ILZSVGFRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Activation of glucagon receptor (unknown origin) transfected in HEK293 cells coinfected with luciferase reporter gene linked CRE element assessed as cAMP accumulation after 5 hrs in presence of luclite substrate by liquid scintillation counting
Measurement: EC50 = 0.0268 nM (pChEMBL 10.569999694824219)
Descriptors: MW 3465.82
Compound (SMILES): C[C@](O)(CN1CCc2cc(F)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QKMMJTGAJXKRKF-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 425.36, ALogP 3.61, HBA 4, HBD 2, PSA 76.36, QED 0.73
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CC1
InChIKey: LHXNADKWBDQFPE-FPYGCLRLSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 275.22, ALogP 0.76, HBA 6, HBD 2, PSA 127.47, QED 0.21
Compound (SMILES): Cc1cc(OCC2CCCO2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: VPUVTVYDLUBIOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 331.35, ALogP 2.73, HBA 5, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(O)C2)c1
InChIKey: CHNIIKPXQZWJGE-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.86, ALogP 2.25, HBA 5, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(C(F)(F)F)cc1
InChIKey: FPSVCGWUMGXYMT-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.37, ALogP 4.63, HBA 3, HBD 1, PSA 43.84, QED 0.75
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2cc(OC(F)(F)F)ccc2c1
InChIKey: KXBYPRMEZAIPIL-NSHDSACASA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.27, ALogP 1.75, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@](C)(CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: MFTGVUFOJCBLOD-WUIFKBPBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1648.91
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BPTPWRAADMWVRY-FEUWHGEDSA-G
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8118 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1039.91
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: QHRSMOIHVPXSGN-MFMIKQJCSA-N
Target: Disabled homolog 2-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWQ8
Assay: Binding affinity to human Dab2 DH domain (33 to 191 residues) expressed in Escherichia coli BL21 (DE3) RIL cells pre-incubated for 10 to 15 mins before fluorescently labeled peptide addition by fluorescence polarization assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 2121.28
Compound (SMILES): O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O
InChIKey: PHLYOKFVXIVOJC-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of G-protein beta1gamma2 (unknown origin) by flow cytometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.31, ALogP 3.08, HBA 7, HBD 4, PSA 116.45, QED 0.36
Compound (SMILES): C[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: ZSRKCPYODJUHTE-MERSGSKISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) autophosphorylation expressed in BaF3 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.5, ALogP 4.75, HBA 5, HBD 2, PSA 68.42, QED 0.4
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2c2ccccc12
InChIKey: FLEGIYNIEKIFFB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.84, ALogP 4.14, HBA 3, HBD 2, PSA 79.03, QED 0.52
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MTRDXSNVZBPNNV-FPNNDXFKSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 804.77, ALogP 5.03, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCNc3cccc(-c4nnn[nH]4)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: JYXDZECQOWUINU-BSTGHFCXSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.9, ALogP 8.05, HBA 7, HBD 2, PSA 109.86, QED 0.19
Compound (SMILES): CC(C)(C)CN1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIKey: HAPYNQDQYINPTB-GOTSBHOMSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.52, ALogP 4.73, HBA 5, HBD 0, PSA 71.15, QED 0.75
Compound (SMILES): C[C@@H](c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1)N1Cc2ccccc2C1=O
InChIKey: WOAADBCGYZKVBT-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.51, ALogP 4.01, HBA 4, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21
InChIKey: VJGIZDZPSIEKLR-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 554.5, ALogP 4.8, HBA 7, HBD 0, PSA 68.42, QED 0.34
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: SRUJXUCEPJSKMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)CC1
InChIKey: IUQGVNCAOAGPPE-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.03, ALogP 5.8, HBA 5, HBD 0, PSA 58.44, QED 0.31
Compound (SMILES): Cc1ccc2c(=O)[nH]c3c(C)cc(O)c(-c4ccc([C@@H](C)CN(C)C)cc4)c3c2c1
InChIKey: PHLPGFBSCXNSGU-KRWDZBQOSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 19.06 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.52, ALogP 5.34, HBA 3, HBD 2, PSA 56.33, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(S(=O)(=O)NCc3ccc(-c4ccc(CO)cc4)cc3)cc2c1
InChIKey: YVEXQRMOPJIMFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 422.51, ALogP 3.81, HBA 4, HBD 3, PSA 91.42, QED 0.42
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: WTVWCCVEEKSQEK-HIFRSBDPSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 2888 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.46, ALogP 3.06, HBA 7, HBD 1, PSA 87.38, QED 0.63