lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2CCN(CC(=O)c3cnc4ncccn34)CC2)cc1
InChIKey: KNLZQFQAXUUUMT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 335.41, ALogP 2.04, HBA 6, HBD 0, PSA 53.74, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIKey: LRLDBMBSWOIZJR-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by QPatch voltage clamp assay
Measurement: IC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.49, ALogP 2.66, HBA 4, HBD 2, PSA 76.64, QED 0.72
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)CO[C@H]3C[C@@H](n4nccn4)C3)(C1)C2
InChIKey: SMYLSCHQLJNYRJ-BAENODPISA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 463.9, ALogP 1.78, HBA 7, HBD 2, PSA 107.37, QED 0.59
Compound (SMILES): Cc1ccc(OC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
InChIKey: HZTJOSBNLNQPCX-WTIAFYNJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 505.68, ALogP 4.57, HBA 6, HBD 4, PSA 82.62, QED 0.34
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: ZWBDHEZTUQLEJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 394.89, ALogP 1.99, HBA 7, HBD 0, PSA 85.39, QED 0.68
Compound (SMILES): Cc1ccc(OC2CCNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIKey: RLQRJXVLHJOBKH-JGKWMGOWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.69, ALogP 5.55, HBA 5, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: OIFWFTDMSCXXPB-QHCPKHFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 435.57, ALogP 3.79, HBA 6, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(C)c2ccc(C)cc2)c2ncccc21
InChIKey: NFRMWIZCOCCTTD-AKRCKQFNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 4.97, HBA 5, HBD 1, PSA 55.83, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)cn1
InChIKey: OOJZLOWHTHZMBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-RAF (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 507.52, ALogP 5.35, HBA 6, HBD 1, PSA 72.28, QED 0.39
Compound (SMILES): O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2cccnc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: JBICIYXVOKIKKD-NHCUHLMSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.47, ALogP 2.2, HBA 8, HBD 0, PSA 102.68, QED 0.57
Compound (SMILES): CC[C@H]1C(=O)N(C)[C@@H](c2cc([N+](=O)[O-])cc(OC)c2OCC(=O)O)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(C)C
InChIKey: LFPHYTDIVOOSTI-YUYWZBKDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 721.72, ALogP 4.46, HBA 11, HBD 2, PSA 204.51, QED 0.19
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1C(=O)O
InChIKey: DZZWVGKSDVLKOS-DHDCSXOGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 463.49, ALogP 4.75, HBA 5, HBD 5, PSA 149.35, QED 0.35
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@H]21
InChIKey: KMXWTZIYEQGIFH-JFIYKMOQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Reversible inhibition of human full length CDK2 (1 to 298 residues)/N-terminal GST-tagged Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): Cc1ccc(C[C@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: MHGGQRXBUPJKFQ-JOCHJYFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 4.36, HBA 4, HBD 2, PSA 53.94, QED 0.51
Compound (SMILES): Cn1cc(-c2nc(Cl)cn2CC2CCOCC2)c2nn(CC3CCN(S(C)(=O)=O)CC3)cc2c1=O
InChIKey: WWYZJVLASGDEQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 523.06, ALogP 2.35, HBA 9, HBD 0, PSA 104.25, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(C)nn2-c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: ZXUGNADHHNGJTF-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Binding affinity to Mycobacterium tuberculosis DprE1 assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 359.39, ALogP 2.98, HBA 5, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): Cc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)NC2CCN(C)CC2)CC1
InChIKey: QMUZXRGNTODESB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 587.73, ALogP 4.08, HBA 7, HBD 2, PSA 115.94, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: SVMLQZFVWSLIES-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)OCCO2
InChIKey: KYSRKKVZDQGYDT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 334.17, ALogP 3.47, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: MQFWYSYVKLIVFU-MMYQHUOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 5082.86
Compound (SMILES): NC1=NN=C(/N=C/c2ccc(Cl)cc2)C1c1ccc(Cl)nn1
InChIKey: VXMGDASMKDBSLO-CNHKJKLMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 333.18, ALogP 2.67, HBA 6, HBD 1, PSA 88.88, QED 0.86
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3NCC3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: QLTFOHFSLUPAAG-QWOOXDRHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using Histone H3 as fluorometric substrate incubated for 30 mins by HRP based plate reader assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 626.84, ALogP 5.77, HBA 6, HBD 3, PSA 95.69, QED 0.25
Compound (SMILES): C#CCCCSc1cc(OC)c(CCN)cc1OC.Cl
InChIKey: BDYXHXTUGWWSEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 279.4, ALogP 2.71, HBA 4, HBD 1, PSA 44.48, QED 0.45
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1
InChIKey: LMXFTAYSAZHKBJ-FMYROPPKSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of recombinant human PARL using KSp106 as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 592.78, ALogP 3.5, HBA 5, HBD 4, PSA 133.47, QED 0.16
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCO4)CC2)s1
InChIKey: KCILMMWOUWBGCK-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 8.86 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.5, ALogP 3.3, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): Cc1nc2ncnn2c(O)c1Cc1ccccc1
InChIKey: ASTFQNJGYHVFOL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.27, ALogP 1.73, HBA 5, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)cnc1Sc1ccncc1Cl
InChIKey: KOMIFCCAVCRCAW-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 439.98, ALogP 3.5, HBA 8, HBD 2, PSA 106.84, QED 0.64
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2cccn2C)c1
InChIKey: ORLYGXLAVWTIKD-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.52, ALogP 3.88, HBA 4, HBD 3, PSA 58.09, QED 0.6
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(F)c2)C[C@@H]3C)ccn1
InChIKey: PNJBHHWOLOEILN-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.37, ALogP 4.63, HBA 4, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3cccc(F)c32)cc1
InChIKey: FPLDUGKMCPYTRQ-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 403.5, ALogP 4.5, HBA 4, HBD 2, PSA 53.94, QED 0.49
Compound (SMILES): CCOc1ccccc1-c1[nH]nc(C(=O)NC/C=C/S(C)(=O)=O)c1C#N
InChIKey: IAFGBTAISMWIEI-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.42, ALogP 1.64, HBA 6, HBD 2, PSA 124.94, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3noc(N)c3C(=O)NCc3ccccc3)cn2)CC1
InChIKey: CZEICKMHTPYBDM-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of Candida albicans CYP51 using lanosterol as substrate assessed as VRC IC50 at 20 uM preincubated for 2 mins followed by NADPH addition measured after 1 hr by reversed-phase HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.54, ALogP 3.62, HBA 8, HBD 2, PSA 128.51, QED 0.59
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: MYNRCIAHZNZKOZ-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 576.05, ALogP 3.76, HBA 6, HBD 3, PSA 125.04, QED 0.26
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4ccoc4)c3n2)cnc1OC
InChIKey: QHLCCIHAYVRUQL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 337.34, ALogP 2.65, HBA 8, HBD 1, PSA 100.7, QED 0.61
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1
InChIKey: KYSFORHXUQOLES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 483.41, ALogP 5.11, HBA 2, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): C/C=C(\C)C(=O)OC[C@]12[C@H]3CCC[C@@]1(O)CO[C@@]2(O)C[C@H](C)[C@@]3(C)CCC1=CC(=O)OC1
InChIKey: FTDJWBWGTLXWTI-WIZXHRKDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 448.56, ALogP 3.04, HBA 7, HBD 2, PSA 102.29, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: VTVNNBJBDABAEU-DMBFUKRHSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 5082.9
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(NC(=O)c2ccccc2)[nH]n1
InChIKey: NUONVMZELGBEFZ-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.38, ALogP 0.95, HBA 5, HBD 3, PSA 121.02, QED 0.72
Compound (SMILES): CN(C)c1nccc(Sc2ncc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)nc2N)c1Cl
InChIKey: ISCNMUDLHLRROP-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 483.05, ALogP 3.56, HBA 9, HBD 2, PSA 110.08, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: HVEGNUVKLIOTKC-HJOGWXRNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 517.48
Compound (SMILES): C[C@H](O)C(=O)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: GXZSTUKRHBLSHA-AKYMPMEGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 512.36, ALogP 5.64, HBA 3, HBD 2, PSA 69.22, QED 0.47
Compound (SMILES): Cc1nnc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: JRURYEFDCGQBFQ-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)C[C@@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIKey: CHNBEZLJAQUZEX-BPYLYCJUSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1045.23
Compound (SMILES): CNC(=O)c1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIKey: ITRDMWUZJMBHJF-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 412.49, ALogP 3.93, HBA 5, HBD 2, PSA 70.4, QED 0.53
Compound (SMILES): O=C(/C=C/CN1CCCC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: MWZFXIKIYVTOEE-FNORWQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 539.04, ALogP 5.97, HBA 7, HBD 1, PSA 83.48, QED 0.28
Compound (SMILES): O=C(O)CC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIKey: LTWLHSGRHSQKPS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.77, ALogP 4.23, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccccc5C(F)(F)F)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: VKJOMQUMGXGOOJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 891.43, ALogP 10.61, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)N1CCC2(CC1)OCCO2
InChIKey: XIFLDPXPUOMCNT-SAPNQHFASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.38, ALogP 2.53, HBA 6, HBD 0, PSA 96.7, QED 0.58
Compound (SMILES): CCOc1c(O[C@H]2CCOC2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: OWDAISGEZGKIEB-IRPSRAIASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 854.83, ALogP 9.94, HBA 10, HBD 1, PSA 130.17, QED 0.12
Compound (SMILES): CC(C)NCC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: MURTYQGTYQDEBX-NCRIQYHFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 466.03, ALogP 5.13, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): CC1CC(c2cccc(-n3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(n2cccn2)C1
InChIKey: UEJHKAMQNRQSOJ-DIQZNMANSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 5.11, HBA 7, HBD 0, PSA 60.36, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CN)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JGVFGBUOLXVAMA-BYYCAQQYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to ACE2 (unknown origin) by MST analysis
Measurement: Kd = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 3739.23
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3ccccc3Cl)cc2)Oc2cc(O)ccc21
InChIKey: YZNPHURTRZMUMS-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.81, ALogP 5.24, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2cccc(F)c2)s1)Cc1ccccc1
InChIKey: INYLRAMYACPQDV-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 382.5, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCc1ccc2c(c1)OCO2
InChIKey: PXXIVSWTJVQUHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 341.41, ALogP 3.54, HBA 4, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
InChIKey: JBSVMHQPYPWXOR-VOQZNFBZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.62, ALogP 4.8, HBA 5, HBD 4, PSA 87.38, QED 0.39
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccccc4)cc13)CCC2
InChIKey: GFQJZLWPHPZNDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 276.34, ALogP 4.1, HBA 3, HBD 1, PSA 48.14, QED 0.77
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: WQKNFRWQNGVWTF-OAHLLOKOSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 547.47, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.38
Compound (SMILES): O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1cc(C(F)(F)F)ccc1Cl
InChIKey: JPUFBYQNQKVOGO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.71, ALogP 2.16, HBA 4, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIKey: XCXRKRLEOORLDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 537.69, ALogP 5.38, HBA 6, HBD 1, PSA 85.13, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: KVSCNLDAKKIHSG-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 835.94, ALogP 2.19, HBA 14, HBD 4, PSA 223.37, QED 0.14
Compound (SMILES): Cc1ccc(C(C)C)cc1OC(=O)COC(=O)/C=C/c1ccc(O)cc1O
InChIKey: AJKHROAWRZBWEE-VQHVLOKHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.4, ALogP 3.69, HBA 6, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): CN(C)CCn1nnnc1Sc1ccnc2nc(SCc3ccc(Br)cc3)nn12.Cl
InChIKey: AQFMAESPVMFDRF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of C-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate
Measurement: IC50 = 338.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 492.43, ALogP 2.88, HBA 11, HBD 0, PSA 89.92, QED 0.27
Compound (SMILES): COc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1O
InChIKey: NGSBQVKCJPOFSC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 384.46, ALogP 3, HBA 5, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)n3c2)C1
InChIKey: MIDJBXBDZRDWNR-RWYJCYHVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.61, ALogP 4.58, HBA 8, HBD 0, PSA 73.25, QED 0.37
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MQZVRBYKPXBIFC-NAJFOXDESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 618.82, ALogP 4.63, HBA 5, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1c2cccc[n+]2CC(=O)N1c1ccc(Br)cc1
InChIKey: VHRLNJXCSYGUKO-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 457.74, ALogP 4.12, HBA 2, HBD 1, PSA 53.29, QED 0.6
Compound (SMILES): COc1nccc(C)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: SOWOOJNDKQMTGZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 510.56, ALogP 6.03, HBA 4, HBD 0, PSA 48.91, QED 0.42
Compound (SMILES): COc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)c(OC)c1OC
InChIKey: CMULYEZYDUFFOB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.51, ALogP 3.31, HBA 6, HBD 1, PSA 77.1, QED 0.67
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCc1ccc(Oc2ccccc2)cc1
InChIKey: IDOCDPMDYNTPNT-OQKWZONESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.45, ALogP 5.27, HBA 5, HBD 1, PSA 96.26, QED 0.35
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: JSOYACBYTRVAPS-UYRXBGFRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 850.52 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.49, ALogP 0.28, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): CC(CO)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1
InChIKey: YTRLPBJDLDKLMQ-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.44, ALogP 1.34, HBA 6, HBD 1, PSA 93.35, QED 0.86
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(NC(=O)C(=O)O)ccc3n2CCc2ccccc2)c(Cl)c1Cl
InChIKey: OVFAKDMDTKPFEZ-NFFVHWSESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.39, ALogP 4.65, HBA 5, HBD 3, PSA 116.55, QED 0.33
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NCc1cccc(N2CCCC2)c1
InChIKey: AAUSCWIDWNDLHZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 4.21, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Cn2ccc3ncccc32)c2cc(C3CC3)oc12
InChIKey: ITPPQKITJRUBBW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human N-terminal GST-tagged PDE4D7 (2 to 748 residues) expressed in baculovirus infected Sf9 insect cells using FAM-cyclic-3',5'-AMP as substrate measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 346.39, ALogP 4.55, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1
InChIKey: TYADPSVGAMYKRB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 283.33, ALogP 1.8, HBA 6, HBD 1, PSA 66.55, QED 0.79
Compound (SMILES): COc1ccc(Cn2ccc3ccc(CC(=O)NO)cc32)cc1
InChIKey: MGLXIWGBYYVPLQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by SAMDI high throughput mass spectrometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 310.35, ALogP 2.75, HBA 4, HBD 2, PSA 63.49, QED 0.56
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: SOQDBLBJOCNCHE-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.8, ALogP 3.22, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCCc1ccc(cc1)OC2
InChIKey: KVCXFWXIYSBGOT-KLHMYWRDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 851.44, ALogP 7.69, HBA 8, HBD 3, PSA 144.53, QED 0.19
Compound (SMILES): C[C@@H](CO)C[C@@H](C)c1ccccc1
InChIKey: SXGYZCMGVZKIPJ-GHMZBOCLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 178.27, ALogP 2.81, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCC(=O)NO)cc1
InChIKey: RSNIBRDBUZUEQC-WQLSENKSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.34, ALogP -0.76, HBA 5, HBD 4, PSA 127.84, QED 0.32
Compound (SMILES): C#CCn1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: OANADMVWDCWQOV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.42, ALogP 2.37, HBA 6, HBD 2, PSA 92.83, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3cc(COc4cc(OCc5cn(-c6ccc(S(=O)(=O)Nc7nc(C)cc(C)n7)cc6)nn5)c5c(-c6ccccc6)cc(=O)oc5c4)nn3)cc2)n1
InChIKey: CFVNMXFFWGYNCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human C-terminal His-tagged CA-9 (59 to 414 residues) expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 939.01, ALogP 6.19, HBA 18, HBD 2, PSA 253.99, QED 0.11
Compound (SMILES): Cc1c(COc2ccc(CNCC(C)(C)O)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNCC(C)(C)O)cc3Cl)nsc12
InChIKey: ALNSHPUFWGPAPT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 85.84 nM (pChEMBL 7.070000171661377)
Descriptors: MW 693.74, ALogP 8.62, HBA 8, HBD 5, PSA 98.67, QED 0.08
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)[nH]n1
InChIKey: SGAVKPHZZTUZKU-DUXPYHPUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.25, ALogP 2.67, HBA 4, HBD 2, PSA 91.92, QED 0.84
Compound (SMILES): C[C@H](C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1cc2cccc(C(N)=O)c2n1
InChIKey: ZXYKQNYSXHNQMV-GFCCVEGCSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 171.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 447.42, ALogP 1.85, HBA 7, HBD 1, PSA 110.24, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: FMKGFXKFRBNTKD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2cn(C)c3ccc(-c4ccn5nc(NC(=O)C(C)C)nc5c4)cc23)c1
InChIKey: AONQYOFLFYDFEP-GOSISDBHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.6, ALogP 4.98, HBA 7, HBD 2, PSA 102.55, QED 0.32
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4cccc(C(F)(F)F)c4[nH]3)C[C@@H]21
InChIKey: YLZORTOOWPIHTD-GDQDSAMQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.51, ALogP 2.49, HBA 4, HBD 3, PSA 111.37, QED 0.53
Compound (SMILES): CC12CCC(O)CC1CCc1cnn(-c3ccccc3F)c12
InChIKey: DBSGXCMDTJDCDK-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of tert-butyl 2-(4-((3-(4-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)butoxy)propyl)carbamoyl)benzamido)-3a,6,7,7a-tetrahydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate from aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.38, ALogP 3.38, HBA 3, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc3oc(-c4ccc(O)cc4)c(-c4cc(O)cc(O)c4)c23)cc1
InChIKey: MTRJOEZPTJRJOB-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 452.46, ALogP 6.47, HBA 6, HBD 5, PSA 114.29, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3F)c2cc1C(N)=O
InChIKey: KYJMGZFTFUOCOO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type human PDGFRalpha transfected with CHO cells by ADP-Glo assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 460.92, ALogP 4.38, HBA 5, HBD 3, PSA 98.5, QED 0.47
Compound (SMILES): CN(C)C[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: CKNCMNXJRVBWSJ-NDKRRWIDSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 684.89, ALogP 4.25, HBA 7, HBD 3, PSA 126.14, QED 0.25