lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIKey: ASUGUQWIHMTFJL-QGZVFWFLSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 7071 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.39, ALogP 3.28, HBA 5, HBD 3, PSA 95.59, QED 0.6
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C
InChIKey: BVAZQCUMNICBAQ-PZHYSIFUSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus genotype 2a NS5B polymerase
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 882.03, ALogP 8.12, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1
InChIKey: SYYBDNPGDKKJDU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.31, ALogP 2.87, HBA 6, HBD 3, PSA 97.4, QED 0.67
Compound (SMILES): COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: URWYQGVSPQJGGB-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human M3 receptor
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 740.26, ALogP 6.43, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: XEDHVZKDSYZQBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin)
Measurement: Ki > 590 nM (pChEMBL 6.229000091552734)
Descriptors: MW 377.37, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChIKey: PKWRMUKBEYJEIX-DXXQBUJASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain (unknown origin)
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 806.96, ALogP 2.61, HBA 8, HBD 8, PSA 194.92, QED 0.09
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1
InChIKey: UQRCJCNVNUFYDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF induced VEGFR2 phosphorylation in HUVEC preincubated for 1 hr followed by VEGF-stimulation for 5 mins by Western blot analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 633.7, ALogP 4.75, HBA 7, HBD 3, PSA 119.14, QED 0.31
Compound (SMILES): Cl.Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: TWNOICNTTFKOHQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 expressed in baculovirus infected Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate and trypsin addition and further incubated for 60 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1
InChIKey: SFYAXIFVXBKRPK-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor human bronchi assessed as induction of maximum relaxation
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 460.52, ALogP 4.23, HBA 5, HBD 4, PSA 94.58, QED 0.29
Compound (SMILES): Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O
InChIKey: NGYNBSHYFOFVLS-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in CHO-K1 cells co-expressing Galpha-16 assessed as inhibition of IL8-induced calcium mobilization measured after 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.91, ALogP 3.66, HBA 5, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C
InChIKey: BIDNLKIUORFRQP-XYGFDPSESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.67, ALogP 6.12, HBA 6, HBD 1, PSA 110.21, QED 0.13
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccncc1
InChIKey: LKSNAGMUEYRBPX-REZTVBANSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.14, ALogP 2.86, HBA 4, HBD 2, PSA 74.58, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O
InChIKey: VDGXZSSDCDPCRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.41, ALogP 2.07, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-GQWLDOHISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NC[C@H]1CCNC(=O)c1cccs1
InChIKey: PYCHFYLMMMZMSJ-GOSISDBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity determined against Opioid receptor delta 1 from human cloned receptor
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NC[C@H]1CCNC(=O)c1cccs1
InChIKey: JEZGMXQLYTYHBX-GOSISDBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity determined against Opioid receptor delta 1 from human cloned receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C2CC3CN(C2)CC31
InChIKey: MRKYTIJPEALHEE-YFCKSMKJSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]GR65630 from 5HT3 receptor in brain cortex from Wistar rat
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): BP(=O)(COCCn1cnc2c(N)ncnc21)OP(=O)(O)OP(=O)(O)O
InChIKey: DDGFQFVUOXMMRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.97
Compound (SMILES): BP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OP(=O)(O)OP(=O)(O)O
InChIKey: DAFWUZMDMACZMN-FXBPHYJTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli using calf thymus DNA substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 443
Compound (SMILES): Br.CC1(C)C2CC1[C@]1(C)OB(C(CCC/C(S)=N/N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: UAQQNLPTVQXSEN-OIAZJYILSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity towards porcine pancreatic elastase
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 703.72
Compound (SMILES): CC(C)C[C@@H](CN(C)N=O)N(C[C@H](Cc1ccccc1)N(CCc1ccccc1)N=O)N=O.[NaH]
InChIKey: ABOLDTUIEZUTDB-WLKYSPGFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.58, ALogP 4.84, HBA 6, HBD 0, PSA 98.01, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-QIMXYVSTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 2326.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: AWTXQEUYEIEIGL-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human C-terminal FLAG-tagged HDAC3 in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.61, ALogP 4.28, HBA 6, HBD 2, PSA 100.21, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: BTYMMPMEWHHBHW-XCVCLJGOSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 311.27, ALogP 3.95, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1[N+](=O)[O-]
InChIKey: BPUKZBSWMVBAIQ-RMKNXTFCSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.3, ALogP 3.4, HBA 6, HBD 1, PSA 108.08, QED 0.45
Compound (SMILES): CCn1c(=O)n(Cc2ccc([N+](=O)[O-])cc2)c(=O)n([C@@H](Cc2ccccc2)C(=O)O)c1=O
InChIKey: CCLINJGMVNJMNW-KRWDZBQOSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.41, ALogP 1.02, HBA 9, HBD 1, PSA 146.44, QED 0.41
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: GEGPCGHEPLKDLY-RLGBJRSSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 548.59
Compound (SMILES): CN1CCC(NCC(O)COc2ccc3cc(Br)ccc3c2)CC1
InChIKey: JIRODWLZHQDZBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.32, ALogP 3.03, HBA 4, HBD 2, PSA 44.73, QED 0.79
Compound (SMILES): N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIKey: SVVUFNZMTNZJNC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.43, ALogP 4.12, HBA 6, HBD 1, PSA 83.6, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-VFSICIBPSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at muscarinic M5 receptor (unknown origin) by PDSP assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc2c(c1OC)[C@]13CC[N+](C)(C)[C@H](C2)[C@]12C=C[C@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2.[I-]
InChIKey: YTLUPTQMEWWZIA-CKIJOASCSA-M
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace bremazocine from Opioid receptor kappa 2 in hartley guinea pig brain membrane
Measurement: IC50 = 379.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 485.65, ALogP 4.57, HBA 4, HBD 0, PSA 40.05, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: IECSPHHJDKRMOG-JRAGJKLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the agonistic activity against Opioid receptor mu 1 in guinea pig ileum.
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1564.87
Compound (SMILES): COc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: CJHSJJVYZWFZSW-LIZUVYQKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged IGF-1R catalytic domain (unknown origin) using omnia Y peptide-12 as substrate assessed as inhibition of substrate phosphorylation by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.53, ALogP 4.83, HBA 7, HBD 2, PSA 98.56, QED 0.41
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: VHNSVCKCMBYGSB-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 179.26, ALogP 1.21, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: NZYPTMVAFUKKKD-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 205.26, ALogP 1.71, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: FHIJCASAUMRSAS-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]Epibatidine from human alpha3beta4 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 169.22, ALogP 0.4, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHZHXWXPFPRICT-XGKFQTDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 9.11 nM (pChEMBL 8.039999961853027)
Descriptors: MW 628.82, ALogP 2.13, HBA 7, HBD 6, PSA 176.8, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GBLYOVUOLPEFOE-YDPTYEFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 684.84, ALogP 1.18, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CGVRVIAPYFDFJZ-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 642.8, ALogP 1.66, HBA 7, HBD 6, PSA 193.87, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVMDYLRXHYHUSB-XGKFQTDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 670.86, ALogP 1.66, HBA 7, HBD 8, PSA 212.68, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IAZFMBPAZYUYAZ-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 0.146 nM (pChEMBL 9.84000015258789)
Descriptors: MW 703.84, ALogP 2.3, HBA 6, HBD 7, PSA 203.73, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTFGJKCOMNOOSW-SNZVYYTPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 0.789 nM (pChEMBL 9.100000381469727)
Descriptors: MW 689.86, ALogP 2.77, HBA 6, HBD 7, PSA 186.66, QED 0.08
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: KXOOUZXAOCZBEX-HQFQYWSCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 342.38, ALogP 2.5, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: GWJLIDCJBDFQOL-LFTHQSICSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 356.4, ALogP 2.37, HBA 5, HBD 1, PSA 102.73, QED 0.72
Compound (SMILES): Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: BSLRSRHKLLBIMD-ZYFFGCARSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.43, ALogP 2.41, HBA 5, HBD 1, PSA 102.73, QED 0.7
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: ROVHTULICYNRBQ-ZYTRTLBJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.35, ALogP 2.19, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: OWUKBTHCLNNWMT-QPQFWUPLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.38, ALogP 2.06, HBA 5, HBD 1, PSA 102.73, QED 0.73
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(NCc2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: MIMZFSVRBIRFSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(CNCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(CNCc2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: WVBLYDYZJDDYDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.39, ALogP 1.73, HBA 5, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(CCNCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(CCNCc2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: HTFHSYLHGKXCRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.42, ALogP 1.77, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): Cc1ccc2occ(CNc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(CNc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: FNVNDLWINXJGHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.39, ALogP 2.36, HBA 5, HBD 2, PSA 102.4, QED 0.76
Compound (SMILES): Cc1ccc2occ(CNCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(CNCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: MAXAWUKCWMLMQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.42, ALogP 2.04, HBA 5, HBD 2, PSA 102.4, QED 0.73
Compound (SMILES): Cc1ccc2occ(CNCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cc1ccc2occ(CNCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1.Cl.Cl.[Zn+2]
InChIKey: FCQYCJKIMPOCTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition constant against human carbonic anhydrase XII
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.45, ALogP 2.08, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIKey: KPXIBWGPZSPABK-FXAWDEMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F876L mutant (unknown origin) expressed in human PC3 cells assessed as inhibition of DHT-induced receptor transactivation after 24 hrs by PSA-luciferase reporter gene assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.41, ALogP 3.98, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC)C(OC(=O)C(C)C)[C@]7(C)C(/C(=C(/OC)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC)[C@@]3(OC)C2OC(C)=O)[C@]14C
InChIKey: UXEQRVDJXHNPFC-YZWLQPDGSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 830.92, ALogP 4.57, HBA 16, HBD 0, PSA 182.95, QED 0.13
Compound (SMILES): CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)CC23OC2(C)O[C@]14[C@]1(C)[C@@H](CC(=O)OC)C5(C)CC1(O)[C@](O)(C5OC(=O)C1(C)OC1C)[C@@H](OC(C)=O)[C@]34O2
InChIKey: HPSILLNWMJOWNM-UJMOMDHXSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 816.85, ALogP 2.71, HBA 17, HBD 2, PSA 225.32, QED 0.21
Compound (SMILES): Oc1ccc2c3c1OC1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-XDWDPSITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): COC(=O)C[C@H]1C2(C)CC34OC5(C)O[C@@]6([C@H](OC(C)=O)C(OC(C)=O)[C@]7(C)C(/C(=C(/O)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC(C)=O)[C@@]3(O)C2OC(=O)C(C)C)[C@]14C
InChIKey: KVAGRMDUXLYLAZ-ZGZXWHTRSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 858.89, ALogP 3.67, HBA 18, HBD 2, PSA 239.09, QED 0.16
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]32[C@]2(C)C(=O)C(O)=C3C(C)(C)C(=O)C=C[C@]3(C)C12
InChIKey: AJTULIWKBMDPCJ-IYGCLJFQSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 480.56, ALogP 4.43, HBA 7, HBD 1, PSA 106.34, QED 0.49
Compound (SMILES): CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=C[C@@H]4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@@]15O3)OC(C)(CCC=C(C)C)C=C2
InChIKey: REDMIYQFNIRTDF-AKZXAPPFSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HZVLFTCYCLXTGV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.62, ALogP 4.14, HBA 6, HBD 2, PSA 105.98, QED 0.4
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1602 nM (pChEMBL 5.789999961853027)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1
InChIKey: WPMJNLCLKAKMLA-VVPTUSLJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B L419I mutant
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 445.63, ALogP 5.31, HBA 4, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: MMMVNAGRWOJNMW-FJBFXRHMSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QKDRXGFQVGOQKS-CRSSMBPESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.95, ALogP 3.17, HBA 6, HBD 3, PSA 79.15, QED 0.66
Compound (SMILES): CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIKey: ASUGUQWIHMTFJL-QGZVFWFLSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.39, ALogP 3.28, HBA 5, HBD 3, PSA 95.59, QED 0.6
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C
InChIKey: BVAZQCUMNICBAQ-PZHYSIFUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a Y93H mutant
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 882.03, ALogP 8.12, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1
InChIKey: SYYBDNPGDKKJDU-ZDUSSCGKSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.31, ALogP 2.87, HBA 6, HBD 3, PSA 97.4, QED 0.67
Compound (SMILES): COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: URWYQGVSPQJGGB-DHUJRADRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADRB2
Measurement: EC50 = 10.63 nM (pChEMBL 7.96999979019165)
Descriptors: MW 740.26, ALogP 6.43, HBA 9, HBD 6, PSA 165.25, QED 0.08
Compound (SMILES): CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: XEDHVZKDSYZQBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity to human 5-HT1F assessed as inhibition constant incubated for 10 mins by radioligand binding assay
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 377.37, ALogP 3.28, HBA 4, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChIKey: PKWRMUKBEYJEIX-DXXQBUJASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1-BIR3 domain (unknown origin)
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 806.96, ALogP 2.61, HBA 8, HBD 8, PSA 194.92, QED 0.09
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1
InChIKey: UQRCJCNVNUFYDX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET autophosphorylation in human MKN45 cells after 2 hrs by Western blot analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 633.7, ALogP 4.75, HBA 7, HBD 3, PSA 119.14, QED 0.31
Compound (SMILES): Cl.Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: TWNOICNTTFKOHQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and incubated for 120 mins followed by trypsin addition and further incubated for 240 mins
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O
InChIKey: NGYNBSHYFOFVLS-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-CXCL8 from human CXCR2 transfected in CHO-K1 cell membrane incubated for 45 mins by scintillation proximity binding assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 441.91, ALogP 3.66, HBA 5, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccncc1
InChIKey: LKSNAGMUEYRBPX-REZTVBANSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.14, ALogP 2.86, HBA 4, HBD 2, PSA 74.58, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O
InChIKey: VDGXZSSDCDPCRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using 7, 8 dihydrofolate as substrate incubated for 1 hr by plate reader assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.41, ALogP 2.07, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C2CC3CN(C2)CC31
InChIKey: MRKYTIJPEALHEE-YFCKSMKJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine receptor D1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): Br.CC1(C)C2CC1[C@]1(C)OB(C(CCC/C(S)=N/N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: UAQQNLPTVQXSEN-OIAZJYILSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity against cathepsin G
Measurement: Ki = 0.437 nM (pChEMBL 9.359999656677246)
Descriptors: MW 703.72
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: AWTXQEUYEIEIGL-QHCPKHFHSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of wild type His-tagged HDAC5 catalytic domain T678-L1122 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 4.28, HBA 6, HBD 2, PSA 100.21, QED 0.38
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: GEGPCGHEPLKDLY-RLGBJRSSSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 548.59
Compound (SMILES): CN1CCC(NCC(O)COc2ccc3cc(Br)ccc3c2)CC1
InChIKey: JIRODWLZHQDZBM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 393.32, ALogP 3.03, HBA 4, HBD 2, PSA 44.73, QED 0.79
Compound (SMILES): N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIKey: SVVUFNZMTNZJNC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.43, ALogP 4.12, HBA 6, HBD 1, PSA 83.6, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-VFSICIBPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed in Flp-In-CHO cells by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: IECSPHHJDKRMOG-JRAGJKLTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for the agonistic activity against Opioid receptor kappa 1 in rabbit vas deferens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1564.87
Compound (SMILES): COc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: CJHSJJVYZWFZSW-LIZUVYQKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C with 2uM K04355 and a flow rate of 30 uL/min using amine coupling at pH 4.50 according to Biacore standard protocol. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 13.77 nM (pChEMBL 7.860000133514404)
Descriptors: MW 451.53, ALogP 4.83, HBA 7, HBD 2, PSA 98.56, QED 0.41
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: VHNSVCKCMBYGSB-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 179.26, ALogP 1.21, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): O=C(c1ccco1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: NZYPTMVAFUKKKD-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 205.26, ALogP 1.71, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: FHIJCASAUMRSAS-WHUPJOBBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 169.22, ALogP 0.4, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GBLYOVUOLPEFOE-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 0.354 nM (pChEMBL 9.449999809265137)
Descriptors: MW 684.84, ALogP 1.18, HBA 7, HBD 8, PSA 229.75, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IAZFMBPAZYUYAZ-BBACVFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 0.518 nM (pChEMBL 9.289999961853027)
Descriptors: MW 703.84, ALogP 2.3, HBA 6, HBD 7, PSA 203.73, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTFGJKCOMNOOSW-SNZVYYTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 689.86, ALogP 2.77, HBA 6, HBD 7, PSA 186.66, QED 0.08
Compound (SMILES): Cl.Cl.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1.[Zn+2]
InChIKey: OWUKBTHCLNNWMT-QPQFWUPLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant against human carbonic anhydrase I
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.38, ALogP 2.06, HBA 5, HBD 1, PSA 102.73, QED 0.73
Compound (SMILES): Oc1ccc2c3c1OC1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-XDWDPSITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human μ opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 μM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: HZVLFTCYCLXTGV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.62, ALogP 4.14, HBA 6, HBD 2, PSA 105.98, QED 0.4
Compound (SMILES): C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 416.87, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1
InChIKey: WPMJNLCLKAKMLA-VVPTUSLJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a NS5B M423I mutant
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.63, ALogP 5.31, HBA 4, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CCS(=O)(=O)O.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: MMMVNAGRWOJNMW-FJBFXRHMSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QKDRXGFQVGOQKS-CRSSMBPESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 424.95, ALogP 3.17, HBA 6, HBD 3, PSA 79.15, QED 0.66
Compound (SMILES): CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIKey: ASUGUQWIHMTFJL-QGZVFWFLSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.39, ALogP 3.28, HBA 5, HBD 3, PSA 95.59, QED 0.6
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C
InChIKey: BVAZQCUMNICBAQ-PZHYSIFUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 882.03, ALogP 8.12, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1
InChIKey: SYYBDNPGDKKJDU-ZDUSSCGKSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.31, ALogP 2.87, HBA 6, HBD 3, PSA 97.4, QED 0.67