lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2[nH]c3ccccc3c2CN2CC[C@H]1C2.O=S(=O)(O)O
InChIKey: VECICYCXBVSBDD-PPHPATTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.83, HBA 2, HBD 1, PSA 39.34, QED 0.78
Compound (SMILES): [N-]=[N+]=NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(O)cc1
InChIKey: HSUFJJHUQXWOEJ-PMACEKPBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCAP cells using NAAG as substrate measured after 2 hrs by amplex red reagent based fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 564.6, ALogP 2.83, HBA 7, HBD 6, PSA 242.33, QED 0.06
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C)C2.O=C(O)C(F)(F)F
InChIKey: HQEAZGVLXGRZOE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 90100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 417.5, ALogP 3.61, HBA 6, HBD 1, PSA 53.52, QED 0.8
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F
InChIKey: KYBPOTYVFWNSGS-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Binding affinity to human recombinant Nav1.7 by radioligand binding assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 563.01, ALogP 5.36, HBA 5, HBD 1, PSA 75.71, QED 0.44
Compound (SMILES): COc1ccc2[se]n(CCCCCCn3[se]c4ccc(OCCCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cc4c3=O)c(=O)c2c1
InChIKey: URPCJZKVOUNFJB-VBOOUTDYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human KGA assessed as reduction in glutamate formation using glutamine as substrate pretreated with enzyme for 15 mins followed by substrate addition and measured after 3 hrs by KGA/GDH coupled assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 736.66
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]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GBBPMBBIXHIWEQ-VOJGJKMISA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2896.56
Compound (SMILES): COc1cccc(OS(=O)(=O)/C=C/c2ccccc2Cl)c1
InChIKey: YUDRMDSCXKCXBK-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 324.79, ALogP 3.73, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(Cl)cnc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: GUCPPCWNYCDLFM-OCCSQVGLSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.89, ALogP 3.4, HBA 7, HBD 0, PSA 80.04, QED 0.56
Compound (SMILES): Cc1nc(C)c(CN2CCN(C(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(Cl)cc3)CC2)nc1C
InChIKey: FZEGVBRYNLLTHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate incubated for 5 mins by fluorescence-based assay
Measurement: IC50 = 312.4 nM (pChEMBL 6.5)
Descriptors: MW 522.48, ALogP 5.67, HBA 5, HBD 0, PSA 54.26, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1Oc1cccc(Cl)c1
InChIKey: SDFLZJXUKVYVEN-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 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.33, ALogP 4.61, HBA 4, HBD 2, PSA 98.49, QED 0.57
Compound (SMILES): Nc1ccc(CCNC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: LOFWPZLMJJQYEB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 490000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 341.41, ALogP 0.96, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): Cc1cc(OC2CCN(C3CCC3)CC2)ccc1NC(=O)CN1CCOCC1
InChIKey: HEHZYYQSIYQDMH-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 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.52, ALogP 2.66, HBA 5, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnoc1-2
InChIKey: VFWIRWAAMNBBFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.49, ALogP 6.23, HBA 4, HBD 0, PSA 44.49, QED 0.55
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN2CCOCC2)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: NGJHADMXWMAHQD-YNQGVLCESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-(OMe-succinyl)-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 15 mins followed by substrate addition and measured for every 30 sec for 30 mins by spectrophotometry
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 976.1, ALogP -1.53, HBA 14, HBD 8, PSA 308.44, QED 0.08
Compound (SMILES): O=C(CS)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: TVNFGLNUEGQYOF-VIFPVBQESA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 18730 nM (pChEMBL 4.730000019073486)
Descriptors: MW 239.1
Compound (SMILES): CC1CN=C(c2ccc(-c3noc(-c4ccc(Cl)c(Cl)c4)n3)cc2)N1
InChIKey: LOFSVIDILZYOHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.24, ALogP 4.45, HBA 5, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): COc1cc(/C=c2\sc3n(c2=O)CCCN=3)c(Cl)cc1O
InChIKey: HGHLIQKAQDKPLT-SDQBBNPISA-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 324.79, ALogP 1.13, HBA 6, HBD 1, PSA 63.82, QED 0.9
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)CC(=O)[C@@H](N)CC(C)C)c2)ncn1
InChIKey: RAQUUDACINXBOJ-INIZCTEOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Binding affinity to Escherichia coli LeuRS
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 361.47, ALogP 2.17, HBA 6, HBD 1, PSA 103.01, QED 0.81
Compound (SMILES): CN1C(=O)c2ccnc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIKey: HFZJNVZIORFKNP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 3466 nM (pChEMBL 5.460000038146973)
Descriptors: MW 373.82, ALogP 3.28, HBA 4, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1cc(/C=C/S(=O)(=O)F)ccc1Cl
InChIKey: BQYUTMDEPMPLEA-AATRIKPKSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.79, ALogP 1.86, HBA 4, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): Cc1cccc(CC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)c1
InChIKey: VMXQAQDFSBPASA-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 475.55, ALogP 6.07, HBA 5, HBD 2, PSA 80.32, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cnn3c2OCCC3)c1
InChIKey: TXODBDFYRVKZCU-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.49, ALogP 4.12, HBA 7, HBD 1, PSA 92.41, QED 0.59
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccsc2c1
InChIKey: DZWYNQBCTMNHRG-NWLBSPLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): CCCC[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](CCCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JISJYOMGXBREEL-GMDJACEESA-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 2832.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: RLERMXMGJZSXGH-OKGSMORNSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of human sclerostin in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as sclerostin neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 2101.3
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: FCENERHFAKRTAS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human His6-tagged MGL expressed in Escherichia coli BL21(DE3) cells using AHMMCE as substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 320.39, ALogP 4.01, HBA 3, HBD 0, PSA 53.33, QED 0.86
Compound (SMILES): CCCCC1=NC(C(C)C)=C(CC(=S)N2CCCC2)CN1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: BFLRUGGONDZDFO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 557.76, ALogP 6.82, HBA 6, HBD 1, PSA 77.73, QED 0.28
Compound (SMILES): Cc1cc(C)cc(CNC(=O)CN(CCCCCC(=O)Nc2ccccc2N)C(=O)c2cc(C)cc(C)c2)c1
InChIKey: YEJPAUXCGZXHNF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 528.7, ALogP 5.46, HBA 4, HBD 3, PSA 104.53, QED 0.21
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cn(-c4ccncc4)nn3)c(O)cc2Br)C1=O
InChIKey: DNJQJPDPLOLCEN-IDUWFGFVSA-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 488.32, ALogP 3.38, HBA 9, HBD 1, PSA 110.44, QED 0.54
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2Cl)CC1)c1ccc(F)cc1
InChIKey: IHNSUSUUGKHFOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: MGSSKLHSJWOWAY-TZMCWYRMSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.36, ALogP 3.17, HBA 5, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@@H](N)CC[C@H]3O)cc1
InChIKey: DYNMIECQBOGBES-SYQUUIDJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 595.76, ALogP 3.57, HBA 7, HBD 4, PSA 142.19, QED 0.25
Compound (SMILES): COc1ncc(-c2cc(OC[C@H]3CN(C)CCO3)c3c(n2)COC3)cc1NS(C)(=O)=O
InChIKey: CAGHFBUEKMPCBS-CQSZACIVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.52, ALogP 1.26, HBA 9, HBD 1, PSA 112.11, QED 0.67
Compound (SMILES): Cc1ccc(COc2ccc(CN(C=O)C(C(=O)NC(C)(C)C)c3c(C(=O)O)[nH]c4cc(Cl)ccc34)cc2)cc1
InChIKey: ACUIQAXLSNBKIL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 562.07, ALogP 6.02, HBA 4, HBD 3, PSA 111.73, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](F)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21
InChIKey: LSJVCOVXVVLGNL-MHDIRSDWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells by IFN reporter gene assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 692.55, ALogP 1.22, HBA 19, HBD 5, PSA 248.99, QED 0.15
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(OC)c(OC(=O)C(C)(C)Br)c(OC)c3)nc2c1
InChIKey: SLBWBCMXQLMGQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 507.34, ALogP 3.7, HBA 8, HBD 1, PSA 108.97, QED 0.29
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1-c1c[nH]c2ccccc12
InChIKey: DXVVOZODYGFRKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues) expressed in insect cells using FITC-labeled C6-KKHTDDGYMPMSPGVA-NH peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.36, ALogP 3.41, HBA 5, HBD 2, PSA 71.42, QED 0.61
Compound (SMILES): [N-]=[N+]=N[C@H]1CC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: MCMLNAPQDOZTMY-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 319.36, ALogP 5.28, HBA 3, HBD 0, PSA 78.97, QED 0.28
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
InChIKey: UHOITOKAAASPAH-SSDVNMTOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2cc(O)ccc2F)cc(-n2cccn2)c1
InChIKey: TTWDEXORYADWOL-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.4, ALogP 1.65, HBA 6, HBD 3, PSA 113.32, QED 0.57
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3cccc(Cl)c3)ncn2)C1
InChIKey: VGLJNKJNGOGYKZ-CQSZACIVSA-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 343.77, ALogP 1.92, HBA 6, HBD 1, PSA 91.14, QED 0.86
Compound (SMILES): CCOP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: UFKOKOOBHYFYGR-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 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.22, ALogP 3.08, HBA 8, HBD 4, PSA 133.9, QED 0.11
Compound (SMILES): Cl.NCc1cc(Sc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIKey: PNJDMOAXGIRUGS-UHFFFAOYSA-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 6.5229997634887695)
Descriptors: MW 403.43, ALogP 4.96, HBA 4, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: BSJFXNVCTIKKIH-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 340.45, ALogP 4.33, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCN)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: QKFUAASLDNNMNV-BNRIZDFSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence analysis
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1444.69
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCc2c(c(COc3cc(F)cc(F)c3)nn2C)C1
InChIKey: ULKJRXZVUZQXCZ-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.48, ALogP 2.22, HBA 5, HBD 0, PSA 67.67, QED 0.7
Compound (SMILES): COc1ccc(CCN2CCN(CCc3ccc(OC)cc3)CC2)cc1.Cl.Cl
InChIKey: GPOXYGRNZWVLSL-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2 in rat striatal homogenate assessed as reduction in [3H]DA uptake after 8 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 354.49, ALogP 3.11, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): O=C(NC(c1ccc(N2CCNCC2)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIKey: QSODOLAEJOXYRB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 557.59, ALogP 6.37, HBA 7, HBD 2, PSA 89.13, QED 0.22
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(C(F)(F)F)c1F
InChIKey: OJZXZCHXPIVTKM-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 362.3, ALogP 2.47, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCC(F)(F)CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1
InChIKey: KEOMTDRIBPAOQE-DXALMRNBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1025.19
Compound (SMILES): O=C(c1n[nH]c2cc(Cl)ccc12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: ZYHJGKAVEBWFFB-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 407.82, ALogP 5.25, HBA 2, HBD 1, PSA 48.99, QED 0.63
Compound (SMILES): CCn1cc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)n3c2)cn1
InChIKey: PWEFYWSSHMCQLK-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 367.39, ALogP 1.64, HBA 7, HBD 1, PSA 91.25, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIKey: FERIXKUWSGZYOJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.43, ALogP 3.29, HBA 5, HBD 2, PSA 86.71, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12
InChIKey: BXTRFSPRTKFWOI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 572.03, ALogP 7.52, HBA 4, HBD 2, PSA 84.22, QED 0.22
Compound (SMILES): CNC(=O)Nc1cc(Oc2ccccn2)c(-c2ccc(OCCO)nc2)cn1
InChIKey: UCYCJSFXKNSDPY-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 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 381.39, ALogP 2.45, HBA 7, HBD 3, PSA 118.49, QED 0.58
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
InChIKey: QWYCBTXTDKTYIG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 458.35, ALogP 3.91, HBA 6, HBD 1, PSA 69.16, QED 0.48
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ZKMJOAJLYCIOIU-FGJQBABTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462, ALogP 4.35, HBA 4, HBD 4, PSA 95.83, QED 0.31
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
InChIKey: VLZBEPGIJKIYGT-BJKOFHAPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]cGAMP from full length human HAQ STING expressed in Trichopulsia ni membranes preincubated for 30 mins followed by [3H]cGAMP addition and measured after 60 mins by scintillation counting method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.52, ALogP 5.56, HBA 3, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.Cl
InChIKey: SOEYZMYHBZQNMQ-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
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]2CCCN2C(=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](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SPKUMJYQGMFUCO-VFZHCUGZSA-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 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2827.45
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1
InChIKey: RBBRZDXLYUXHJO-AWNIVKPZSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in Wistar rat brain assessed as metanephrine formation preincubated for 20 mins followed by addition of adrenaline as substrate and SAM measured after 15 mins by chromatographic analysis
Measurement: IC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 340.29, ALogP 2.66, HBA 7, HBD 2, PSA 133.69, QED 0.21
Compound (SMILES): CCCc1ccc(C(=O)c2cn(CCCCCF)c3cccc(F)c23)c2ccccc12
InChIKey: RRGVBGOMEZRGBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 419.52, ALogP 7.26, HBA 2, HBD 0, PSA 22, QED 0.21
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)[S+]([O-])Cc2cncs2)cc1
InChIKey: XQKZXULTJKQITC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 341.5, ALogP 4.8, HBA 3, HBD 0, PSA 35.95, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](CO)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(=O)[C@H](C)NC(=O)CNC(=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](CCCC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)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(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: RPOROQQAZBJPRW-IFTIOXHESA-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 = 24801 nM (pChEMBL 4.610000133514404)
Descriptors: MW 3640.13
Compound (SMILES): Cn1c(=O)nc2n(-c3ccc(O)cc3)c3cc(C#N)ccc3cc-2c1=O
InChIKey: OLTLLIJOESPDKB-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 344.33, ALogP 1.77, HBA 7, HBD 1, PSA 100.91, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIKey: FCLXUXVQBWKOTM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 448.59, ALogP 4.04, HBA 4, HBD 3, PSA 86.88, QED 0.32
Compound (SMILES): COCc1nnc(N2CC3CN(c4ccc(F)cc4Cl)C3C2)n1-c1ccc(OC)nc1
InChIKey: SXNDOUKMAHORJF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.9, ALogP 2.93, HBA 8, HBD 0, PSA 68.54, QED 0.58
Compound (SMILES): CC(C)(CNc1nc(-c2ccncc2)nc2cnccc12)NC(=O)OC(C)(C)C
InChIKey: AWBIGSFLJDIUHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 163.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 394.48, ALogP 3.8, HBA 7, HBD 2, PSA 101.92, QED 0.68
Compound (SMILES): O=C(CCC1CCN(CC2CCCCC2)CC1)c1cc(Cl)c2[nH]ccc2c1
InChIKey: JWNWVBYZLJCIIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.97, ALogP 6.08, HBA 2, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCOCC2)NC(=O)C2CCCCC2)cc1
InChIKey: GPZGGNWSUXJSAC-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 493.67, ALogP 3.58, HBA 5, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): Cc1nnnn1-c1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)cc1
InChIKey: YTNJBJHNTIQCJD-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 = 998 nM (pChEMBL 6)
Descriptors: MW 366.81, ALogP 3.08, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Fc1ccccc1/C=C1\C=C(CCN2CCOCC2)c2ccccc21
InChIKey: QYWJFFFOUJVFOI-KNTRCKAVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 335.42, ALogP 4.49, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(CC(=O)O)C2)c1Cl
InChIKey: XOHQHRJLOSJORD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in Con A/IL-23-stimulated IL-17 secretion after 72 hrs by ELISA
Measurement: IC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 508.71, ALogP 6.33, HBA 5, HBD 1, PSA 71.5, QED 0.44
Compound (SMILES): COc1cccc(/C=N/C2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: GGLDJGOCUBPSEY-PXLXIMEGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.45, ALogP 3.79, HBA 4, HBD 0, PSA 34.06, QED 0.75
Compound (SMILES): CCC(O)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIKey: CJEPCVNMGKMCGZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 430.46, ALogP 5.23, HBA 3, HBD 1, PSA 54.37, QED 0.52
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: ZBCSFZVTLWWBED-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 501.49, ALogP 4.5, HBA 7, HBD 2, PSA 116.23, QED 0.42
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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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: QFKKWLITVXVRNK-LRCIRQGOSA-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 2710.13
Compound (SMILES): O=C(c1cccc2ccccc12)n1nc(OCCCN2CCCCC2)c2ccccc21
InChIKey: OXUZUFGQZRDDAF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 5.13, HBA 5, HBD 0, PSA 47.36, QED 0.41
Compound (SMILES): C[S+]([O-])c1ccc(-c2cnc3ccc(Nc4ccc(S(C)(=O)=O)cc4)nn23)cc1
InChIKey: PIDJJKPBPNYUKE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 426.52, ALogP 3.28, HBA 7, HBD 1, PSA 99.42, QED 0.49
Compound (SMILES): Cc1cc(-c2cnn3c(NCC4CC4)cc(N[C@@H]4CCCC[C@H]4O)nc23)ccc1C(=O)NC1CC1
InChIKey: RYDMSGFOGPYVNV-DHIUTWEWSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 474.61, ALogP 4.13, HBA 7, HBD 4, PSA 103.58, QED 0.39
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](Cc1c[nH]c2ccccc12)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](CC(N)=O)C(N)=O
InChIKey: BXLLAZDAWLTTFX-RRGQAHDOSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2661.05
Compound (SMILES): CN1CCN(c2cc(N)nc3ccccc23)CC1
InChIKey: DDMQDEUOSVLRBZ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 597000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 242.33, ALogP 1.57, HBA 4, HBD 1, PSA 45.39, QED 0.82
Compound (SMILES): COc1cccc2cc(C(=O)NNC(=O)c3cc(Cl)ccc3O)c(=O)oc12
InChIKey: VVUOTOLDTAJLLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.76, ALogP 2.24, HBA 6, HBD 3, PSA 117.87, QED 0.47
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: JZJRDFFBFLJGOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane
Measurement: Ki = 0.106 nM (pChEMBL 9.970000267028809)
Descriptors: MW 338.37, ALogP 1.61, HBA 6, HBD 2, PSA 75.72, QED 0.89
Compound (SMILES): COc1cccc(S(=O)(=O)NNC(=O)c2ccccc2F)c1
InChIKey: VSGWDGYXJHPUFE-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.33, ALogP 1.46, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N3CCC(CN4CCOCC4)CC3)n2)cc1
InChIKey: WTYRMTAZEGXJIB-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.69, ALogP 4.42, HBA 8, HBD 1, PSA 66.41, QED 0.51
Compound (SMILES): C/C=C/c1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C2)cc1
InChIKey: BWZIXURSISHNIJ-XUOJHOASSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 366.44, ALogP 1.91, HBA 6, HBD 2, PSA 105.06, QED 0.59
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccccn2)cc1
InChIKey: NCFDIMIRPGHYNQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 540.09, ALogP 4.25, HBA 5, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): CN1C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H]1C(N)=O
InChIKey: BBAPBCFCILVQKM-VABKMULXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 647.69, ALogP -0.86, HBA 7, HBD 9, PSA 265.69, QED 0.07
Compound (SMILES): Cn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(C(=O)NCC3CC3)c(OCC(F)F)cc21
InChIKey: SLTBCEVHFGDXIP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as PGE2-alpha formation preincubated for 60 mins prior to IL-beta stimulation measured after 24 hrs by EIA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 599.99, ALogP 5.71, HBA 6, HBD 3, PSA 97.28, QED 0.25
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1c1ccccc1
InChIKey: MJERVHJXUSZIAM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.34, ALogP 4.12, HBA 3, HBD 1, PSA 49.77, QED 0.77