lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C1C[N+](CC23CC4CC(CC(C4)C2)C3)=NO1.[Cl-]
InChIKey: JIQKJWBECWWIGB-UHFFFAOYSA-M
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1058.7 nM (pChEMBL 5.974999904632568)
Descriptors: MW 234.32, ALogP 2.59, HBA 3, HBD 1, PSA 48.45, QED 0.73
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 EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: Kd = 4.786 nM (pChEMBL 8.319999694824219)
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 human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
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: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 2a NS5A
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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 = 842 nM (pChEMBL 6.079999923706055)
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 1b 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 ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
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: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin) assessed as inhibition constant
Measurement: Ki > 594 nM (pChEMBL 6.22599983215332)
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 human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 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 human recombinant VEGFR2 pre-incubated for 5 mins before ATP/substrate peptide cocktail addition measured after 30 mins by colorimetric ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in 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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): CN1CCN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BYPMJBXPNZMNQD-PZJWPPBQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human dopamine D1 receptor
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1
InChIKey: SFYAXIFVXBKRPK-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of 3H]CGP12177 binding to human beta1 adrenoceptor expressed in sf9 cell membranes incubated for 60 mins by scintillation counting method
Measurement: EC50 = 36.2 nM (pChEMBL 7.440000057220459)
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: Displacement of [125I]IL8 from recombinant human CXCR2 expressed in CHO cell membranes measured after 1 hr by TopCount scintillation counting method
Measurement: IC50 < 30000 nM (pChEMBL 4.5229997634887695)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.14, ALogP 2.86, HBA 4, HBD 2, PSA 74.58, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BQQYXPHRXIZMDM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type LRRK2 (unknown origin) assessed as inhibition of LRRKtide phosphorylation after 120 mins by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 479.59, ALogP 4.25, HBA 7, HBD 3, PSA 95.07, QED 0.36
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 DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 17.41 nM (pChEMBL 7.760000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor assessed as inhibition constant by cheng-prusoff equation assay
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OCCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1
InChIKey: HXHQENYKJFZYKN-CYBMUJFWSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
UniProt: P43819
Assay: Inhibitory concentration against Haemophilus influenzae Phenylalanyl-tRNA synthetase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 372.28, ALogP 2.7, HBA 5, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NC[C@H]1CCNC(=O)c1cccs1
InChIKey: PYCHFYLMMMZMSJ-GOSISDBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity determined against Opioid receptor mu 1 from human cloned receptor
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity determined against Opioid receptor mu 1 from human cloned receptor
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CCNC(=O)c1ccsc1
InChIKey: AVUSYTRJVKZPGP-QGZVFWFLSA-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 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.51, ALogP 4.36, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)N[C@@]2(C(=O)O)[C@H](C)[C@@H]2c2ccccc2)CCN1c1ccc(C2CC2)cc1.Cl
InChIKey: HWIAZSZOEMGGKM-GQKPGDGXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.61, ALogP 3.17, HBA 4, HBD 2, PSA 89.95, QED 0.65
Compound (SMILES): Cl.Cl.O.c1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: UNTLTFBCAWUKJM-VHKRTVIZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.51, ALogP 4.73, HBA 2, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): Cl.Cl.O=C(O)C(=O)O.c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3csc4ccccc34)CN2)cc1
InChIKey: BFAPNNILUADHND-XQNHCFQESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 412.6, ALogP 5.94, HBA 3, HBD 2, PSA 24.06, QED 0.41
Compound (SMILES): Cl.Cl.O=C(O)C(=O)O.c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3cccs3)CN2)cc1
InChIKey: KPRNUHADVBPVIO-NNRDYIRQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxetine displacement.
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.54, ALogP 4.79, HBA 3, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C2CC3CN(C2)CC31
InChIKey: MRKYTIJPEALHEE-YFCKSMKJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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: Inhibition of HIV1 reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli using calf thymus DNA substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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 wild type reverse transcriptase p66/p51 expressed in Escherichia coli using calf thymus DNA substrate
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Binding affinity against Chymotrypsin
Measurement: Ki = 0.848 nM (pChEMBL 9.069999694824219)
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: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 454.58, ALogP 4.84, HBA 6, HBD 0, PSA 98.01, QED 0.27
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1cccc2ccccc12)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: UOIONVWGDNCMHK-ARDORAJISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 538.65, ALogP 6.18, HBA 6, HBD 0, PSA 98.01, QED 0.12
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@@H](CC1CCCCC1)N(CCc1ccccc1)N=O)N=O)N=O.[NaH]
InChIKey: FKZPFYVMBZAVSL-MBUXBYMASA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 494.64, ALogP 5.76, HBA 6, HBD 0, PSA 98.01, QED 0.22
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 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 6240 nM (pChEMBL 5.210000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human C-terminal FLAG-tagged HDAC2 in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
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: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
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: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, 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 Activators 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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 371.43, ALogP 4.12, HBA 6, HBD 1, PSA 83.6, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OROGSEYTTFOCAN-SQXROVMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: HiRange Homogenous Time-Resolved Fluorescence (HTRF) Assay: Briefly, suspensions of cells expressing either the mu, kappa or delta opioid receptors were prepared in buffer containing 0.5 mM isobutyl-methyl xanthine (IBMX). Cells were incubated with varying concentrations of PEG-opioid conjugates and 3 uM forskolin for 30 minutes at room temperature. cAMP was detected following a two-step assay protocol per the manufacturer's instructions and time resolved fluorescence was measured with the following settings: 330 nm excitation; 620 nm and 665 nm emission; 380 nm dichroic mirror. The 665 nm/620 nm ratio is expressed as Delta F % and test compound-related data is expressed as a percentage of average maximum response in wells without forskolin. EC50 values were calculated for each compound from a sigmoidal dose-response plot of concentrations versus maximum response.
Measurement: EC50 = 10418 nM (pChEMBL 4.980000019073486)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-VFSICIBPSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
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 [3H]U-69593 from Opioid receptor kappa 1 in hartley guinea pig brain membrane in the presence of 100 nM of U-69,593
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 485.65, ALogP 4.57, HBA 4, HBD 0, PSA 40.05, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC2(CCCCC2)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: MQYWDLSEPZPWJI-SRNFOCHHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The compound was tested for the ability to displace opioid receptor delta specific radioligand [3H]DPDPE
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 657.82, ALogP 1.26, HBA 9, HBD 7, PSA 199.95, QED 0.21
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), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid receptor kappa 1 in guinea pig cerebellum membrane homogenates.
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1564.87
Compound (SMILES): CS(=O)(=O)N1CCC[C@H]1[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: MTYCIOUNOCYLSE-VQTJNVASSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.55, ALogP 2.79, HBA 8, HBD 1, PSA 130.52, QED 0.27
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 preincubated for 24 hrs prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.53, ALogP 4.83, HBA 7, HBD 2, PSA 98.56, QED 0.41
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2cc(-c3nc([C@H]4C[C@@](C)(O)C4)n4ccnc(N)c34)ccc12
InChIKey: AOBDOSZBHBHLNE-GCSLNTQSSA-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 preincubated for 24 hrs prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 465.56, ALogP 5.22, HBA 7, HBD 2, PSA 98.56, QED 0.37
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cc2)CC1
InChIKey: BMEGBUZHFQYVSQ-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.95, ALogP 6.69, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)cc2)CC1
InChIKey: ILZJOSBTGLPYMK-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 479.5, ALogP 7.06, HBA 3, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@H]2CNC[C@H]2C1
InChIKey: VHNSVCKCMBYGSB-OWUUHHOZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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 subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
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 subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]Epibatidine from human alpha7 nACHR expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 169.22, ALogP 0.4, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCC1)C(=O)O
InChIKey: NQKCYHZQUCLNAV-URAHEWLWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 0.389 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1278.51
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIKey: GLGIPOFSNUBXAM-QSBTYHCNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1280.53
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
InChIKey: UZTHIUKOCVEJNZ-DJCYIJCASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1292.54
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)CN(Cc1ccccc1)C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: QJCPFCVGLREGMA-YGGXVMMGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1292.54
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCC1)C1CCCCC1)C(=O)O
InChIKey: UMNBFHMYNMLTCX-YRJLALSUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1258.52
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N(CC(=O)N1C2CCCCC2C[C@H]1C(=O)O)Cc1ccccc1
InChIKey: IQEQRSGEGRUUMU-PEOMDZESSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1138.36
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: 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 = 2.73 nM (pChEMBL 8.5600004196167)
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)O
InChIKey: UPXNEROFENYEAW-OALUTQOASA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.47, ALogP 1.44, HBA 4, HBD 5, PSA 139.74, QED 0.37
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
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: 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 = 0.306 nM (pChEMBL 9.510000228881836)
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: 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 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 670.86, ALogP 1.66, HBA 7, HBD 8, PSA 212.68, QED 0.06
Compound (SMILES): N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ITTXXJPDPMIZNK-DYTOPAQESA-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 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 662.79, ALogP 2.75, HBA 6, HBD 7, PSA 180.87, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RPKMHCAOERKVEC-DYTOPAQESA-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 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 620.75, ALogP 3.23, HBA 6, HBD 5, PSA 144.99, QED 0.15
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membranes
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 689.86, ALogP 2.77, HBA 6, HBD 7, PSA 186.66, QED 0.08
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(=O)O
InChIKey: GMXYZKQOJAODEJ-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 704.83, ALogP 2.9, HBA 6, HBD 7, PSA 197.94, QED 0.08
Compound (SMILES): N=C(N)N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VJIZTZDGNUBQTD-YRCZKMHPSA-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 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 676.77, ALogP 2.28, HBA 6, HBD 7, PSA 197.94, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: TUXLEAJGNKFQRS-RVHYNSKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Opioid receptor mu 1 in an in vitro guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.51, ALogP 1.42, HBA 5, HBD 4, PSA 132.96, QED 0.54
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 10 nM (pChEMBL 8)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.45, ALogP 2.08, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)c(CCC(=O)O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)c2C)NC1=O
InChIKey: SCJLWMXOOYZBTH-VVYCZZSLSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in membrane vesicle from MRP1-expressing HeLa cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 936.92, ALogP -0.77, HBA 16, HBD 12, PSA 356.82, QED 0.09
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 T877A mutant (unknown origin) transfected in human PC3 cells assessed as inhibition of DHT-induced receptor transcriptional activation after 24 hrs by PSA-luciferase reporter gene assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
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: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
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: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
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: Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors was determined using a [I35S]GTPgammaS binding assay. This assay measures the functional properties of a compound by quantifying the level of G-protein activation following agonist binding in studies using stably transfected cells, and is considered to be a measure of the efficacy of a compound. Membranes from CHO (Chinese Hamster Ovary) cells that stably expressed the cloned human Mu opioid receptor were used in the experiments. Specifically, in a final volume of 0.5 mL, 12 different concentrations of each test compound were incubated with 7.5 ug of CHO cell membranes that stably expressed the human mu opioid receptor. The assay buffer consisted of 50 mM Tris-HCl, pH 7.4, 3 mM MgCl2, 0.2 mM EGTA, 3 uM GDP, and 100 mM NaCl. The final concentration of [35S]GTPgammaS was 0.080 nM. Nonspecific binding was measured by inclusion of 10 uM GTPgammaS. Binding was initiated by the addition of the membranes.
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
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: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
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: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
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: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): N=C1C[N+](CC23CC4CC(CC(C4)C2)C3)=NO1.[Cl-]
InChIKey: JIQKJWBECWWIGB-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13493.21 nM (pChEMBL 4.869999885559082)
Descriptors: MW 234.32, ALogP 2.59, HBA 3, HBD 1, PSA 48.45, QED 0.73
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 EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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 L419M 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse VEGFR2
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
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