lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)cc1)=N/OC1CCCCO1
InChIKey: TVSBFABKPKRLPK-XMHGGMMESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.44, ALogP 0.24, HBA 7, HBD 3, PSA 140.31, QED 0.43
Compound (SMILES): CC(C)CNc1cncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c1
InChIKey: XYXKCGHVPIVMBX-SWNXQHNESA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 492.4, ALogP 4.86, HBA 7, HBD 2, PSA 91.76, QED 0.53
Compound (SMILES): Cc1cnn(-c2cc(F)cc(C(=O)NNS(=O)(=O)c3ccccc3F)c2)c1
InChIKey: KOLBMXZYRGTUOX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 392.39, ALogP 2.08, HBA 5, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): COCCN1Cc2cc(-c3cc(C4=NN(C5CCCCCC5)C(=O)[C@@H]5CC=CC[C@H]45)ccc3OC)ccc2C1=O
InChIKey: GNARATPJPCEXHU-WUFINQPMSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 541.69, ALogP 5.82, HBA 5, HBD 0, PSA 71.44, QED 0.33
Compound (SMILES): Cc1cccc2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: WPXJKSSUCNBXGY-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) preincubated for 30 mins followed by insulin stimulation for 5 mins by Western blot analysis
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 565.66, ALogP 5.18, HBA 8, HBD 3, PSA 134.66, QED 0.24
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5F)c5ccccn5c4=O)C3)c2c1
InChIKey: DTSOTXPTZHSYLD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): COc1cc(C(=O)n2nc(OCCN3CCCC3)c3ccccc32)cc(OC)c1OC
InChIKey: YKZLXQPXJSBUQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate by Ellman's assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 425.49, ALogP 3.23, HBA 8, HBD 0, PSA 75.05, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(OC(F)F)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: FOBNRLCTUZWQPI-KVQBGUIXSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.33, ALogP -1.12, HBA 11, HBD 3, PSA 177.7, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MPAHZUYOQCZNCU-QXSGCLAPSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2816.42
Compound (SMILES): CS(=O)(=O)Nc1cccc(-n2c3nc(=O)n(-c4ccc(Cl)cc4)c(=O)c-3cc3ccc(C#N)cc32)c1
InChIKey: KQFPNPYFUVXKEA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 517.95, ALogP 3.54, HBA 8, HBD 1, PSA 126.85, QED 0.36
Compound (SMILES): c1ccc(C(c2ccccc2)c2nnnn2CCN2CCN(c3ncccn3)CC2)cc1
InChIKey: SFRTVYWULBUPNB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.53, ALogP 2.47, HBA 8, HBD 0, PSA 75.86, QED 0.45
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc(Cl)c(Br)c1
InChIKey: YHLCUKHVGGKZIV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 338.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 462.13, ALogP 6.82, HBA 3, HBD 1, PSA 55.13, QED 0.36
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1ccc(C#N)cn1
InChIKey: MRMZUNBOQRPECQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 4.86, HBA 5, HBD 0, PSA 71.94, QED 0.54
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cccnc3)c(O)cc2Br)Sc2ncccc21
InChIKey: KLYXEGOSBCZUJM-LSCVHKIXSA-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 6.301000118255615)
Descriptors: MW 441.31, ALogP 4.85, HBA 6, HBD 1, PSA 72.31, QED 0.58
Compound (SMILES): O=C(NNC(=S)Nc1cccc2ccccc12)c1ccccc1O
InChIKey: LCZYFYJSNIKQDG-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.4, ALogP 3.18, HBA 3, HBD 4, PSA 73.39, QED 0.43
Compound (SMILES): C=CC(=O)N(c1cccc(Cl)c1F)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: OMGMFDKQECKCSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.96, ALogP 4.38, HBA 7, HBD 0, PSA 77.02, QED 0.32
Compound (SMILES): NS(=O)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1cccc(Br)c1
InChIKey: GBHCFUGWANIJSK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.34, ALogP 0.58, HBA 9, HBD 4, PSA 172.8, QED 0.11
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: QYBYFHRWCCUVHL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.29, ALogP 3.9, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: QMXPJNHJNFUZAT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(C)cn1
InChIKey: DEXMPVQPCRRCQL-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 556.02, ALogP 4.91, HBA 6, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): CCOC(=O)C(F)Oc1ccccc1/C=N/NC(=O)COc1ccc(Cl)cc1C
InChIKey: QKDJIJQJKUDLKI-FOKLQQMPSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.84, ALogP 3.42, HBA 6, HBD 1, PSA 86.22, QED 0.38
Compound (SMILES): CCC(=O)NCCCc1cc(OC)ccc1F
InChIKey: WJNYCYURUIBCPM-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 239.29, ALogP 2.29, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KSBSLJKYJXTATP-WCAVRKLYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.49, ALogP 3.94, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)c1
InChIKey: HOFOJIJWCUWXQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR L858R/T790M mutant using poly[Glu:Tyr] (4:1) as substrate measured in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.58, ALogP 5.89, HBA 7, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): O=C(OC1C[N+]2(CCCc3cccc(C(F)(F)F)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ZKJWYIJKDODQEO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 524.6, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCCO3)c2)[nH]1
InChIKey: HTMPLNGIKKRYHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.46, ALogP 4.12, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1CCNC(=O)CC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MEGHESJDPGPETP-JFVUTKDHSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1849
Compound (SMILES): C[C@H](NC(=O)C1CCOCC1)c1ccc(NC(=O)N2CC(c3ccc(N)nc3)C2)cc1
InChIKey: NACADUGWLZCXNP-HNNXBMFYSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.52, ALogP 2.9, HBA 5, HBD 3, PSA 109.58, QED 0.69
Compound (SMILES): ClCc1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
InChIKey: GUMLISHTDGQOBT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.83, ALogP 3, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: NQEHQQAKKJGHGQ-MBFALKPBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 3818.56
Compound (SMILES): COc1cc(S(=O)(=O)c2cnc(CN)s2)cc(OC)c1OC.Cl
InChIKey: YTUBEDJRFUHBMS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.41, ALogP 1.46, HBA 8, HBD 1, PSA 100.74, QED 0.85
Compound (SMILES): Ic1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: IQCWSDADTUFGCQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.26, ALogP 5.65, HBA 3, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): CCOP(=O)(NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccccc1
InChIKey: VINSEHMLAASYLS-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 527.29, ALogP 3.78, HBA 8, HBD 4, PSA 133.9, QED 0.08
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIKey: DXQUNCZWEGOEBT-KZALGFBESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 519.57, ALogP 5.63, HBA 9, HBD 1, PSA 120.36, QED 0.16
Compound (SMILES): Cl.Nc1ncc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
InChIKey: PXAIBELDQYOOGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.39, ALogP 2.85, HBA 5, HBD 2, PSA 93.77, QED 0.6
Compound (SMILES): O=C(NCc1ncccc1Cl)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: FAJPCWJOVZXPHP-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 461.38, ALogP 3.98, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): Cn1ccc2c(=O)[nH]c(N3CCC4(CC3)CN(CCO)c3cc(F)cc(F)c34)nc21
InChIKey: XUAKOEYHACUTGL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 415.44, ALogP 1.89, HBA 6, HBD 2, PSA 77.39, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: BWZCSOGSXVVSDV-FQFWMOLYSA-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 2545.92
Compound (SMILES): CS(=O)(=O)c1cc(Sc2cnc(CN)s2)cc(-c2ccccc2)c1
InChIKey: XKUSIFRBNFXNAJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 376.53, ALogP 3.82, HBA 6, HBD 1, PSA 73.05, QED 0.73
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)C)cc1
InChIKey: JDTPAPCDHPQTGX-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome LMP7 (unknown origin) using Ac-ANW-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 3.3, HBA 5, HBD 1, PSA 92.78, QED 0.6
Compound (SMILES): CCCc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIKey: CKLVESHFIPDGDE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 466.59, ALogP 5.72, HBA 5, HBD 2, PSA 80.04, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: AGKXVJLWCOUCDY-QZUGYRSRSA-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 = 2861 nM (pChEMBL 5.539999961853027)
Descriptors: MW 2856.47
Compound (SMILES): O=C(Nc1cc(F)c2nc(N3CCCC3)ccc2c1)C1CCCCC1
InChIKey: IBZZNRBYMSAMJW-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 341.43, ALogP 4.49, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCCC1CC1
InChIKey: YKQFMVQLQMDERE-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant 6His-Q-FLAG tagged human KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.48, ALogP 4.15, HBA 4, HBD 4, PSA 99.81, QED 0.33
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3cc(C#N)ccn3)c21
InChIKey: UHCLQRVKFKAXKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 280.29, ALogP 2.41, HBA 5, HBD 1, PSA 83.7, QED 0.8
Compound (SMILES): Cc1sc2c(c1C)C(c1ccccc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: WFNJUHHKHCERLK-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant full length human N-terminal His6-tagged BRD4 (2 to 1362 residues) expressed in baculovirus infected insect cells using histone H4 peptide as substrate by alpha screen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.55, ALogP 4.88, HBA 7, HBD 0, PSA 69.37, QED 0.56
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)c2ccccc2)cc1OC
InChIKey: RXLSNTWUVMUSAR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 394.48, ALogP 4.15, HBA 5, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: GMGAMGXAXJWAQR-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.4, ALogP 1.26, HBA 5, HBD 2, PSA 126.64, QED 0.55
Compound (SMILES): CC(O[C@H]1CC[C@]2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1
InChIKey: UXKFZYJFJJRDRO-GYRJREBJSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.58, ALogP 4.63, HBA 7, HBD 0, PSA 91.52, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1
InChIKey: DCHROQCNJDJPGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 425.45, ALogP 2.29, HBA 7, HBD 1, PSA 106.84, QED 0.53
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncc1
InChIKey: FAWNSBSSVYMXHO-VZUCSPMQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.24, ALogP 2.47, HBA 6, HBD 2, PSA 120.28, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCn4cc(C(=O)c5cccc6ccccc56)c5ccccc54)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: GDFPYGPWCSOFMQ-IVSSTLNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 958.17, ALogP 6.51, HBA 13, HBD 3, PSA 171.41, QED 0.03
Compound (SMILES): COc1ccc(CNc2nnc(-c3ccccc3)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: QRYHQHQYWZTVFO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.41, ALogP 5.94, HBA 4, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1nnc(C(F)(F)F)o1
InChIKey: QMMJCXJVUFNOTC-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.25, ALogP 2.89, HBA 5, HBD 1, PSA 77.25, QED 0.83
Compound (SMILES): O=C(O)CC1Cc2ccc(-c3ccc4c(c3)OCO4)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: DHYOEVXNTKCOEY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 505.47, ALogP 4.7, HBA 5, HBD 1, PSA 93.14, QED 0.54
Compound (SMILES): CC(C)(C)CN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: MWLVDPRDUGNQBA-UAPYVXQJSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.68, ALogP 3.27, HBA 6, HBD 2, PSA 104.54, QED 0.59
Compound (SMILES): CC(C)(O)c1c(F)ccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1F
InChIKey: DIIUIWHAMAYJCT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.84, ALogP 5.83, HBA 3, HBD 1, PSA 37.53, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N2CCCC2=O)cc1
InChIKey: HMEORBVCPSGUKE-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.47, ALogP 3.7, HBA 4, HBD 1, PSA 67.23, QED 0.72
Compound (SMILES): Cc1cc(-c2cnc(N)c3c(-c4ccc5scnc5c4)csc23)n(C)n1
InChIKey: BPKSNNJTKPIZKR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of GSK657 binding to human RIPK1 (1 to 328) by fluorescence Polarization assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 377.5, ALogP 4.86, HBA 7, HBD 1, PSA 69.62, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)cc1
InChIKey: QFGZYEFHTBOJHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 547.66, ALogP 5.43, HBA 7, HBD 3, PSA 119.86, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCOCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: MVYFNZROIDKPOZ-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 556.64, ALogP 3.14, HBA 9, HBD 3, PSA 129.15, QED 0.43
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2cnccc2c1
InChIKey: PEVCERQGPZRIFE-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(CCCCCCn1cc(Nc2nccc(Nc3ccc(F)cc3)n2)cn1)NO
InChIKey: HRMYEEYQEBQZKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 413.46, ALogP 3.76, HBA 8, HBD 4, PSA 116.99, QED 0.21
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c(=O)n3ccccc23)cc1
InChIKey: BNGGBRLSKHSRNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.65, ALogP 5.58, HBA 5, HBD 1, PSA 62.51, QED 0.29
Compound (SMILES): Cc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(C)C(=O)/C=C/CN(C)C
InChIKey: DHJCGFVGYFYJTG-AATRIKPKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 564.64, ALogP 4.4, HBA 7, HBD 2, PSA 113.68, QED 0.33
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc([S+]([O-])c2cnc(CN)s2)c1
InChIKey: ICADULBBTPQEHK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 392.53, ALogP 2.84, HBA 6, HBD 1, PSA 96.11, QED 0.67
Compound (SMILES): CC#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: ONHKSEPHDMQFQH-QYVSTXNMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.37, ALogP -2.38, HBA 11, HBD 4, PSA 188.7, QED 0.41
Compound (SMILES): NCc1cccc(Cc2cnc(N)c(C(=O)Nc3ccncc3)c2)c1
InChIKey: OCWMQCKQPGUXEG-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.4, ALogP 2.36, HBA 5, HBD 3, PSA 106.92, QED 0.66
Compound (SMILES): O=c1cc([C@H]2CC[C@@H](S)CC2)oc2c1ccc1ccccc12
InChIKey: HOFSLXFSYHAENV-OKILXGFUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 310.42, ALogP 4.9, HBA 3, HBD 1, PSA 30.21, QED 0.51
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccc(F)cc45)C(=O)NC3=O)c2)CC1
InChIKey: VGPLCKCUFQEEGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 512.46, ALogP 3.73, HBA 4, HBD 2, PSA 85.51, QED 0.32
Compound (SMILES): CC(=O)N1CC(Oc2cc(C)nc(C(=O)Nc3nc(C)cs3)c2)C1
InChIKey: BMEZIGOAOIDKGQ-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 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.41, ALogP 2.02, HBA 6, HBD 1, PSA 84.42, QED 0.92
Compound (SMILES): COc1cc(Oc2cc(CN)cc(C(F)(F)F)n2)cc(C(=O)N2C[C@H](O)[C@@H](F)C2)c1.Cl
InChIKey: XCTAREUHNQEMME-YYLIZZNMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.37, ALogP 2.51, HBA 6, HBD 2, PSA 97.91, QED 0.71
Compound (SMILES): O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2cccc(Cl)c2)c1C#CC1CC1
InChIKey: MACOGNPWIRDMTD-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorophore-conjugated substrate by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.87, ALogP 3.65, HBA 5, HBD 2, PSA 80.04, QED 0.38
Compound (SMILES): C[C@@H]1CN(c2ccnc3c2CCN(C(=O)OC2(C)CC2)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: IPNSKMSWCZVMRN-SJORKVTESA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 547.58, ALogP 3.24, HBA 8, HBD 0, PSA 96.69, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: KGBVQLHCPRWQPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 302.31, ALogP 1.45, HBA 6, HBD 1, PSA 111.97, QED 0.78
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: BKLGSTICODUCKD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 507.49, ALogP 5.71, HBA 5, HBD 2, PSA 83.47, QED 0.2
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cc(-c3cnn(C)c3)cnc2N)c1
InChIKey: PTIGRVRRKMEVST-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.5, ALogP 4.03, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccc(OC)cc3)cc2c1NCCCn1ccnc1
InChIKey: FLMZMOUBXBOREE-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 4.79, HBA 7, HBD 1, PSA 78.27, QED 0.3
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccccc2)cc1
InChIKey: IDGPMNVLPJZAAH-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 485.65, ALogP 4.47, HBA 4, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): CCCN1C[C@@H](O)[C@H](O)[C@@H](C(=O)O)C1
InChIKey: RNWXBQBXRPVHBZ-XLPZGREQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 5.5
Measurement: Ki = 59210 nM (pChEMBL 4.230000019073486)
Descriptors: MW 203.24, ALogP -0.87, HBA 4, HBD 3, PSA 81, QED 0.56
Compound (SMILES): CONC(=O)CC(C)c1ccc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1
InChIKey: WDWONENJFFDYID-ARLHGKGLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.47, ALogP 5.3, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): NNC(=O)c1sc2cccc(Cl)c2c1Cl
InChIKey: HSSHUDKWJRJKPV-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by PAGE-based cleavage assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 261.13, ALogP 2.81, HBA 3, HBD 2, PSA 55.12, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: MAZLFPXGDBGAGA-BUFGELLCSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1560.78
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1C(F)(F)F
InChIKey: DSPCHVDSEGOQLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.49, ALogP 3.37, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C)c4n3)ccc2C2(CC2)C1
InChIKey: JADABSVDVZFKBC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 492.41, ALogP 5.52, HBA 6, HBD 1, PSA 63.05, QED 0.41
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)N1Cc2ccccc2C[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)C(C)C)C(C)C
InChIKey: UXKFSEXWZWOKJJ-LXPVMPLASA-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 = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 2436.81
Compound (SMILES): CC(=O)n1nc(Cc2ccccc2)nc1-c1ccccc1
InChIKey: ZMGSKGBHMNWGPB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 277.33, ALogP 3.2, HBA 4, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): O=C(NCc1ccccn1)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: TXGFLFLQOYQXPH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 17780 nM (pChEMBL 4.75)
Descriptors: MW 375.44, ALogP 1.87, HBA 6, HBD 3, PSA 100.52, QED 0.41
Compound (SMILES): Cl.Cl.NCc1ccc(S(=O)(=O)c2cnn(-c3ccccc3)c2)s1
InChIKey: GSTXUXCUXOMXMV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.41, ALogP 2.23, HBA 6, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(-c4cncnc4)c3)c12
InChIKey: YXLXCPQWOKTOFV-XUTJKUGGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 537.63, ALogP 4, HBA 10, HBD 3, PSA 149.66, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ADIBEGOVRYXDOX-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.54, ALogP 3.11, HBA 6, HBD 1, PSA 94.3, QED 0.7
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(Sc1ccccc1)c1cc(C(C)C)c(O)c(O)c12
InChIKey: YMJRXWRSKAFWFI-COWGUHPFSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.63, ALogP 6.7, HBA 5, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)CC2(F)F
InChIKey: IVTOLEAPNXTWSM-GFCCVEGCSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine binding to his-tagged HIF-2alpha PAS-B domain (unknown origin) measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 383.35, ALogP 3.42, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): FC(F)(F)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: SNYQBLGRUGSGAI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 transfected in mouse LTK cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.45, ALogP 5.78, HBA 6, HBD 1, PSA 76.48, QED 0.36