lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(Sc2ccccc2)c1
InChIKey: MIZSFOOYOCCRBY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by fluorimetric analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.42, ALogP 4.68, HBA 3, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UQTLRMAXXDCFFD-MVBTYRTFSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 450.66, ALogP 3.7, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): c1ccc(N(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: VJAXFVGMNNFSQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.4, ALogP 4.06, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1Nc1ccc(-c2ccccc2)cc1
InChIKey: AYZCOXNCXGKMLO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Fluor de Lys-SIRT as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.2, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1)c1ccccc1-c1ccccc1
InChIKey: FGPQEWJLDPWKKV-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.52, ALogP 5.65, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: UVXXTFZZGOMSSP-IJWBCHJBSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Activation of PDK1 assessed as concentration required to induce 50 % activity
Measurement: AC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 3021.3
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(C[C@@H](CO)NC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIKey: AYJDIOYHPHNQIK-WNJJXGMVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 566.72, ALogP 3.98, HBA 7, HBD 4, PSA 124.96, QED 0.26
Compound (SMILES): Cn1cc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)cn1
InChIKey: MNHLKDOPYXSVAC-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.54, ALogP 2.1, HBA 7, HBD 2, PSA 117.63, QED 0.54
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc(O)cc23)C(=O)N1
InChIKey: GWODBBFDCZIKBY-ZCFIWIBFSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 248.31, ALogP 2.15, HBA 4, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): O=C(C(=O)N1CCc2cc(F)ccc21)c1c[nH]c2ccc(F)cc12
InChIKey: XRYDCZYTQVTSHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 326.3, ALogP 3.22, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: RCRODOVSLLRLGH-WOFUPGFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 730.87, ALogP 5.17, HBA 8, HBD 5, PSA 179.74, QED 0.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)c1nc2ccccc2[nH]1
InChIKey: PVXUMWNRYYUABJ-NSGJQZOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 581.72, ALogP 4.12, HBA 6, HBD 4, PSA 141.41, QED 0.22
Compound (SMILES): c1ccc(CCN(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1
InChIKey: VLCJRBGIGILJAS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.45, ALogP 3.97, HBA 2, HBD 2, PSA 31.06, QED 0.75
Compound (SMILES): Clc1ccc(-c2c(-c3ccc(Cl)cc3Cl)nc(CNC3CCCC3)n2C2CCCC2)cc1
InChIKey: RIOWPNZSYSOQRY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.89, ALogP 8.32, HBA 3, HBD 1, PSA 29.85, QED 0.38
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2nncs2)c1)NC(=O)c1ccccc1
InChIKey: AVUGRCORGNXBOQ-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.46, ALogP 2.19, HBA 6, HBD 2, PSA 107.77, QED 0.6
Compound (SMILES): COC(=O)COc1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O
InChIKey: PCQUNTVDQZZICH-MRVPVSSYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.37, ALogP 2, HBA 6, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)CCN2C(=O)C(=O)c1c[nH]c2ccc(C)cc12
InChIKey: BICOMKBAGNUDPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 318.38, ALogP 3.56, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)s1
InChIKey: MFUOFOQCNPUGAP-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.58, ALogP 2.53, HBA 8, HBD 2, PSA 125.59, QED 0.52
Compound (SMILES): Cc1ccc2c(ccn2CCc2c[nH]c3ccc(C)cc23)c1
InChIKey: DGMFAHKJFBFNKV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 288.39, ALogP 4.98, HBA 1, HBD 1, PSA 20.72, QED 0.55
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GSZRZMZTHWSNFG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.25, ALogP 3.52, HBA 5, HBD 1, PSA 89.26, QED 0.73
Compound (SMILES): O=C(O)/C=C\C(=O)O
InChIKey: VZCYOOQTPOCHFL-UPHRSURJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): O=C1COc2ccc(-c3cc(-c4ccccc4)cc(-c4ccc5oc(=O)[nH]c5c4)n3)cc2N1
InChIKey: HANXTWNEEIOPQW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by FRET based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.44, ALogP 4.85, HBA 5, HBD 2, PSA 97.22, QED 0.42
Compound (SMILES): O=C(Nc1ccc2nccn2c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ULUPSBPJVXEVCI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.36, ALogP 5.27, HBA 3, HBD 1, PSA 46.4, QED 0.53
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCO)cc2ccccc21
InChIKey: ZPRIOTLMMDLXMI-BKFWDETESA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.65, ALogP 4.64, HBA 5, HBD 2, PSA 74.57, QED 0.47
Compound (SMILES): CCn1c(=O)n([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2c(F)cccc21
InChIKey: CTVFQEBCIXRGTI-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells by plate scintillation counting
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 361.39, ALogP 2.27, HBA 5, HBD 2, PSA 59.19, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2ccc(CCN3CCC[C@H]3C)cc2)c1
InChIKey: BKHMOUFGCCWIFM-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 400.59, ALogP 4.41, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3nccs3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: GRQYMCJQVKMJAT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 585.8, ALogP 8.33, HBA 7, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN(C)CCc2c[nH]c3ccccc23)CC1
InChIKey: XALYLOGPBGCSDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 526.13, ALogP 4.95, HBA 5, HBD 3, PSA 86.62, QED 0.23
Compound (SMILES): CC1COCC(C)N1S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: FLPWWXBAXVHEAF-QNGMFEMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.63, ALogP 4.18, HBA 4, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: XJYKGQSAARGRMU-OUOZDZGXSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 599.84, ALogP 3.84, HBA 7, HBD 1, PSA 94.96, QED 0.37
Compound (SMILES): O=C(NCCCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: OIJGKBCGOHTERP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 330.43, ALogP 4.42, HBA 2, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(Cc1cccnc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: FNEXDTNOFQXKRJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 330.43, ALogP 3.96, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCN(c3ccccc3)CC2)cc2ccccc21
InChIKey: OTWJCQNGXQUBEK-IFBCEJQISA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 597.85, ALogP 6.08, HBA 6, HBD 1, PSA 60.82, QED 0.26
Compound (SMILES): O=C(CCC(c1ccccc1)c1ccccc1)Nc1cccnc1
InChIKey: CEQRPUYSSDGEML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 316.4, ALogP 4.63, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: XCSLJQFPTAZKDV-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.19, ALogP 1.01, HBA 5, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): O=C(O)c1nc(CCc2ccccc2)nc(O)c1O
InChIKey: OJDQPOULWGKJIP-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 260.25, ALogP 1.37, HBA 5, HBD 3, PSA 103.54, QED 0.77
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CC(C)N(C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)C(C)C
InChIKey: REOBNFLADWQZGO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 404.55, ALogP 4.89, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2cccnc2)c2ccc(F)cc2)cc1
InChIKey: BSODTIJQLXXISQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 412.49, ALogP 3.58, HBA 4, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): O=C(O)c1nc(Cc2c(Br)sc3ccc(Cl)cc23)nc(O)c1O
InChIKey: DHGDHAVRGLBZQJ-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 415.65, ALogP 3.81, HBA 6, HBD 3, PSA 103.54, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: DNQNCWYXHIIHGR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.59, ALogP 3.58, HBA 5, HBD 1, PSA 97.38, QED 0.52
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1CCNCC1
InChIKey: YBUGDJUVZUNIRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.79, ALogP 1.66, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ncc(C2=CC3(CCNCC3)Oc3ccccc32)cn1
InChIKey: XJMZTKMOFXBEGY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 378.48, ALogP 2.9, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1ccc2ccccc21
InChIKey: ANOKEIWYHCYLAM-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 280.37, ALogP 2.81, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCO)CC1
InChIKey: BGUPBAJOPHUCTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 327.81, ALogP 1.12, HBA 5, HBD 3, PSA 87.82, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(C)c1
InChIKey: JXKIEMQPJWXXMU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 390.53, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2ccccc21
InChIKey: QWDPOYBOJIBHAD-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 339.44, ALogP 2.38, HBA 5, HBD 2, PSA 59.19, QED 0.69
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C2CCCC2)c2ccccc21
InChIKey: PUQYZIQIINNNTQ-RTWAWAEBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 365.48, ALogP 3.09, HBA 5, HBD 2, PSA 59.19, QED 0.71
Compound (SMILES): O=C1/C(=N\O)c2c(-c3ccc(F)cc3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: YXKZEQAWFCISFY-QLYXXIJNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by spectrophotometric coupled enzyme assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.39, ALogP 4.22, HBA 5, HBD 1, PSA 71.36, QED 0.51
Compound (SMILES): COC(=O)c1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2
InChIKey: OGDKOHXZXBRMFK-PGMHBOJBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 386.34, ALogP 2.2, HBA 7, HBD 1, PSA 97.66, QED 0.49
Compound (SMILES): Cc1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2
InChIKey: VCKUGLSFSKGUKF-SILNSSARSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): O=C1/C(=N\O)c2c(CCc3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: CMWAKSUWKVSKDG-VYIQYICTSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by spectrophotometric coupled enzyme assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.45, ALogP 4.2, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): CC(=O)N1N=C(c2c(O)cccc2O)CC1c1cccc(C)c1
InChIKey: QEVNXDJBQMCVRY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): CCNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1cccs1
InChIKey: VEZZHZXQKQWMGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 345.49, ALogP 3.8, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)C(C)C)cc2)cc1)C(C)CC
InChIKey: FBFCZIRZJKBPQG-BAXHBEOKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1052.37
Compound (SMILES): COc1ccc(C(Sc2ccc(C)cc2)c2cccnc2)cc1
InChIKey: HJESHSUUGLFUSM-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in chloroquine-sensitive Plasmodium falciparum NF54
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.45, ALogP 5.28, HBA 3, HBD 0, PSA 22.12, QED 0.6
Compound (SMILES): COc1ccc(C(Sc2ccc(C)cc2)c2ccccn2)cc1
InChIKey: VGFOOJYBHQGXCF-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in chloroquine-sensitive Plasmodium falciparum NF54
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.45, ALogP 5.28, HBA 3, HBD 0, PSA 22.12, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccccc2)C1c1ccc(O)cc1
InChIKey: WJJPDKPQZZEXIW-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 410.47, ALogP 2.99, HBA 7, HBD 2, PSA 88.1, QED 0.54
Compound (SMILES): C#CCNCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC=C)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccco1)Cc1ccco1)Cc1ccco1)CC(C)C
InChIKey: VLCVSFJZWALIAW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to histidine tagged KIX domain of CREB-binding protein by fluorescence polarization assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 846.98, ALogP 1.54, HBA 11, HBD 2, PSA 216.4, QED 0.06
Compound (SMILES): COc1cccc2c(C(CCCCCC(=O)NO)c3c[nH]c4c(OC)cccc34)c[nH]c12
InChIKey: FSLXJUDEBBIVKO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by fluorimetry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.52, ALogP 5.25, HBA 4, HBD 4, PSA 99.37, QED 0.16
Compound (SMILES): O=C1/C(=N\O)c2cc(F)ccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: DXIHOIDYHQSQKJ-HKWRFOASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 346.29, ALogP 2.56, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c2cccc(OC)c2)c1
InChIKey: QYWUIVDNDMAYLZ-QEGGNFSNSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay
Measurement: IC50 = 16545 nM (pChEMBL 4.78000020980835)
Descriptors: MW 500.64, ALogP 3.41, HBA 6, HBD 4, PSA 117.12, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: KWFOVQVEZBITJZ-SILNSSARSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.41, ALogP 1.79, HBA 7, HBD 2, PSA 117.53, QED 0.57
Compound (SMILES): CCCCCCCC(=O)C(=O)[C@@H](O)CO
InChIKey: LRNHDMIDDUALIA-JTQLQIEISA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 216.28, ALogP 0.84, HBA 4, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): CCCCCC(=O)C(=O)[C@@H](O)CO
InChIKey: LEXQXYUWMJSICB-QMMMGPOBSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 188.22, ALogP 0.06, HBA 4, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): CN1CCCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: JIVXNDNOKBOVOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 388.44, ALogP 1.89, HBA 6, HBD 2, PSA 87.46, QED 0.84
Compound (SMILES): CC(=O)N1CCN(C)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIKey: ZJNVQCQCAACIOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.44, ALogP 0.55, HBA 6, HBD 3, PSA 118.63, QED 0.67
Compound (SMILES): CC(=O)N1CCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIKey: UTWNIOAXAGJMTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.37, ALogP 1.23, HBA 5, HBD 3, PSA 115.39, QED 0.74
Compound (SMILES): Cc1nc(C)c(C(=O)N2CCCCC2c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)s1
InChIKey: PRWHXEBMSODDSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.54, ALogP 2.99, HBA 7, HBD 3, PSA 128.28, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2cnccn2)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1
InChIKey: NQOAQHITYLRUHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.46, ALogP 0.46, HBA 8, HBD 3, PSA 144.41, QED 0.49
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nccc(-c3ccccc3)n2)CC1
InChIKey: MVSVZIDOMNPPIB-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 469.5, ALogP 1.12, HBA 8, HBD 2, PSA 142.03, QED 0.55
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCNC(=O)OC)c1)C(C)C
InChIKey: ZSZRPUJYXHTOID-COPCDDAFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.66, ALogP 2.08, HBA 7, HBD 4, PSA 143.22, QED 0.27
Compound (SMILES): NC(N)=N/N=C1\c2cc(Cl)cc(Cl)c2CC1Sc1nc2ccccc2[nH]1
InChIKey: FRVIBVNXVXVACE-BUVRLJJBSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 653.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.31, ALogP 3.56, HBA 4, HBD 3, PSA 105.44, QED 0.35
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1c[nH]c(=O)c(Cl)c1
InChIKey: XTKKCHSZIDZKRF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 478.9, ALogP 4.23, HBA 4, HBD 2, PSA 70.13, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCOCC3)n2)cc1
InChIKey: CZZCGYYJTPWNON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 91629 nM (pChEMBL 4.038000106811523)
Descriptors: MW 401.41, ALogP 3.16, HBA 6, HBD 1, PSA 81.18, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCC3CCOCC3)n2)cc1
InChIKey: QARGURUVZCSLDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.44, ALogP 3.4, HBA 6, HBD 1, PSA 81.18, QED 0.81
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1F
InChIKey: KDLFHICIJUKVAM-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.58, ALogP 5.33, HBA 6, HBD 2, PSA 81.65, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cccc(-c4ccccc4)n3)CC2)c1
InChIKey: CBOXAYUNPHLTRB-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.57, ALogP 3.37, HBA 5, HBD 2, PSA 102.84, QED 0.51
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(C)C)S(=O)(=O)c1ccc(OC)c(OCCCOC)c1
InChIKey: HKGJUUIKGOANAU-HJNYFJLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 531.72, ALogP 2.14, HBA 8, HBD 3, PSA 140.42, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c(C)c1
InChIKey: WGMMCHJMOXWGPL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 270.29, ALogP 3.46, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1c1cccnc1
InChIKey: SRXKNIWFNXRRCM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.57, ALogP 5.4, HBA 4, HBD 1, PSA 53.4, QED 0.51
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC1Cc1cccnc1
InChIKey: MINVVCXPGANHIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 511.59, ALogP 5.27, HBA 4, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(OCC(F)(F)F)nc(NC3CCCCC3)n2)cc1
InChIKey: DRPHXFXXVMZXSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 6321 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.46, ALogP 4.23, HBA 6, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): Cc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(NC2CCCCC2)n1
InChIKey: NTVJZYVURSEDAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.47, ALogP 3.6, HBA 5, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): Cc1cnc(NC2CCCCC2)nc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: KDARJRDZANDUKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.47, ALogP 3.6, HBA 5, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): CS(=O)(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(F)cc1
InChIKey: NJFKMVKAUCLNDA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 452.51, ALogP 4.65, HBA 5, HBD 1, PSA 88.18, QED 0.48
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C)c2)cc1)C(=O)O
InChIKey: RVWOTZLCSHAAGT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): C[C@H](Nc1cc(NCc2ccccn2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: LLYRFZGLUCVELT-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 522.88, ALogP 6.73, HBA 5, HBD 2, PSA 62.73, QED 0.26
Compound (SMILES): COCCCOc1cc(CN(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIKey: GKGIFKZUIBKKDS-HJOGWXRNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 552.76, ALogP 2.3, HBA 8, HBD 4, PSA 149.37, QED 0.19
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CNC(C)C)NC(=O)c1ccc(OC)c(OCCCOC)c1
InChIKey: UZGIBNFOFCCMRH-HJNYFJLDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 495.66, ALogP 2.51, HBA 7, HBD 4, PSA 118.15, QED 0.23
Compound (SMILES): COc1ccc(/C=C2/SC(N3CCC(C)CC3)=NC2=O)cc1OC
InChIKey: LXQBKQJXRIRGBZ-LFIBNONCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 346.45, ALogP 3.41, HBA 5, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): CCOc1ccc(/C=C2/SC(c3ccccc3)=NC2=O)cc1C
InChIKey: LYALSRVVBNTLTN-SFQUDFHCSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 4.45, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1cc(Cl)cc(/C=C2/SC(c3ccccc3)=NC2=O)c1O
InChIKey: GLHVXTUPIGWXRE-RIYZIHGNSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 345.81, ALogP 4.12, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIKey: BDZYJQMEFCDSIR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.15, ALogP 4.16, HBA 4, HBD 1, PSA 81.47, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(CCC(=O)Nc1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)CCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: ABXPXXXDZPDMFT-BIKMQQNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 755.94, ALogP 5.44, HBA 7, HBD 5, PSA 174.01, QED 0.1
Compound (SMILES): CCCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: DWFWDPNNLDYHBH-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 538.65, ALogP 3.96, HBA 6, HBD 2, PSA 129.14, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC)cc(-c3ccccc3)n2)CC1
InChIKey: DQFLHAWZQBWZJA-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 498.54, ALogP 2.02, HBA 7, HBD 2, PSA 138.37, QED 0.54
Compound (SMILES): Cl.NC(N)=N/N=C1\c2ccc(Cl)cc2CC1Sc1nc2ccccc2s1
InChIKey: JXVCKEJMBDQCPL-WXXHTBLMSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 387.92, ALogP 3.64, HBA 5, HBD 2, PSA 89.65, QED 0.41
Compound (SMILES): CC(=O)NC1CCN(C(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1
InChIKey: IWQLUWIJBUWZLC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.53, ALogP 3.38, HBA 4, HBD 2, PSA 69.61, QED 0.69
Compound (SMILES): Cc1ccc(Oc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: ZKEXYAFRYOEKTR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 3752 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.4, ALogP 4.67, HBA 5, HBD 0, PSA 69.15, QED 0.63
Compound (SMILES): CC(C)N1CCC(Oc2ccc3nc(C(=O)N4CCOCC4)ccc3c2)CC1
InChIKey: RRZUKKIIHZCGEZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.49, ALogP 2.96, HBA 5, HBD 0, PSA 54.9, QED 0.81
Compound (SMILES): CC(C)N1CCC(Oc2ccc3nc(C(=O)N4CCC4)ccc3c2)CC1
InChIKey: OWOADWGCGVNNNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 353.47, ALogP 3.33, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1cccc(F)c1
InChIKey: JNWABOCNQRJLAV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.46, ALogP 5.24, HBA 4, HBD 1, PSA 71.11, QED 0.49
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2C(C)C)cc1)C(=O)O
InChIKey: ITNPHPQZKZCHCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.58, ALogP 6.39, HBA 4, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): Fc1ccc(F)c(C2CCc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: ZSAYGLNSJWSCPU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.29, ALogP 2.14, HBA 4, HBD 2, PSA 83.14, QED 0.76
Compound (SMILES): CCCCc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: JHLBTPQJHDDJIR-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 472.86, ALogP 7.06, HBA 3, HBD 1, PSA 37.81, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: KSMVKJUPBWATNV-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 542.59, ALogP 2.04, HBA 8, HBD 2, PSA 147.6, QED 0.38
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccccc1C#N
InChIKey: VXZHISUGBYQHNU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.48, ALogP 4.97, HBA 5, HBD 1, PSA 94.9, QED 0.5
Compound (SMILES): COc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1OC
InChIKey: LLWTVMUXDKOSCA-RVDMUPIBSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 332.43, ALogP 3.16, HBA 5, HBD 0, PSA 51.13, QED 0.8
Compound (SMILES): Cc1nc(C2CC(c3ccc(O)c(F)c3)=NO2)no1
InChIKey: ARHPVLJEWVJHQV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 263.23, ALogP 2.09, HBA 6, HBD 1, PSA 80.74, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(F)cc3F)nc2-c2ccc(F)cc2)cc1
InChIKey: BVHXUYBNEWQDBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.47, ALogP 5.22, HBA 4, HBD 0, PSA 59.92, QED 0.41
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2cccc(C(=O)O)c2)c1
InChIKey: FCSGTZIUJUNGAC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 535.43, ALogP 8.05, HBA 5, HBD 1, PSA 77.49, QED 0.22