lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(Oc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: JWYZSOLQNKFASI-CMBBICFISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 485.63, ALogP 5.22, HBA 5, HBD 1, PSA 54.04, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIKey: OVDROBGSEQOKQB-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was determined using [3H]5-HT
Measurement: Ki > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 370.47, ALogP 2.71, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): CCC(CC)OC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: SSMWNQCHCRSYNE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 3444 nM (pChEMBL 5.460000038146973)
Descriptors: MW 329.48, ALogP 4.29, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1.O=C(O)C(=O)O
InChIKey: BDCQVRFUTQVIGY-ZUQRMPMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.64, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): CSc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: AVTAZMNGLZBENC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 361.46, ALogP 4.61, HBA 3, HBD 1, PSA 49.93, QED 0.69
Compound (SMILES): OC(CN(Cc1ccc(OC(F)(F)F)cc1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: WVHGQUDCKQUUBX-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.4, ALogP 6.31, HBA 4, HBD 1, PSA 41.93, QED 0.39
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: STUPFEVEXRNAEM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibiting CETP-mediated transfer of [3H]-CE from HDL to LDL in vitro under buffered assay conditions in human serum.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.4, ALogP 6.31, HBA 4, HBD 1, PSA 41.93, QED 0.39
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: ZOGDIXCANQGWLS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.31, ALogP 4.99, HBA 3, HBD 1, PSA 32.7, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIKey: AZEVMZVHMRVSOG-CALJPSDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.98, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): Cc1cc(=O)c(-c2ccc(Br)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: WFHGNFDDTVLOEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 419.3, ALogP 4.45, HBA 4, HBD 0, PSA 64.35, QED 0.63
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)cc1
InChIKey: NBIGPKBERNTXMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.43, ALogP 3.99, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(Cl)c(Br)c2-c2ccc(F)cc2)cc1
InChIKey: MLPPOAYZOPVCEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 428.71, ALogP 5.31, HBA 2, HBD 1, PSA 49.93, QED 0.61
Compound (SMILES): OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIKey: MWUFPTXKMXBXKB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.3, ALogP 5.65, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccccc1)C2
InChIKey: AFYFVRFUDCLAKX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 19262 nM (pChEMBL 4.710000038146973)
Descriptors: MW 321.42, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1
InChIKey: LOPWWKRHBBYKSR-ZXKDJJQISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.55, ALogP 4.43, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1ccc(Oc2ccccc2)cc1)C(F)(F)F
InChIKey: RSMDAIDLRPIOSW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.4, ALogP 6.31, HBA 4, HBD 1, PSA 41.93, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: GNCURQFERCHEMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.55, ALogP 4.05, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3cc4ccccc4cc3C2=O)CC1
InChIKey: YAWDPUHJRVVYKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.55, ALogP 4.05, HBA 5, HBD 0, PSA 53.09, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: FGPJTMCJNPRZGF-JXMROGBWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1
InChIKey: UPERCWWUZZKHCL-LREOWRDNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: BCAYSECFKPQNNX-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 L100I mutant
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 419.89, ALogP 2.49, HBA 4, HBD 3, PSA 122.12, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: GIGNIFGLIYEKNN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.31, ALogP 2.39, HBA 4, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(Cl)c(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: AJCQRGLTXZINTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 384.26, ALogP 5.2, HBA 2, HBD 1, PSA 49.93, QED 0.68
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)c1ccccc1
InChIKey: ORTBBJOWXWISMK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.5, ALogP 7.12, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cc(I)c(OC)c(OC)c2)CC1.O=C(O)C(=O)O
InChIKey: FGFFJOHLMOLVEC-ASTDGNLGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 579.48, ALogP 4.05, HBA 6, HBD 1, PSA 63.27, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C=C(c3ccccc3)C2=O)CC1.O=C(O)C(=O)O
InChIKey: IDLLRKLCRRBGTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.53, ALogP 3.05, HBA 5, HBD 0, PSA 53.09, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)cc1
InChIKey: RROZSWAPBMHDGH-KXEZBXAJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.59, ALogP 4.3, HBA 5, HBD 2, PSA 105.59, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: HUKNOHADSBATLH-OBGWFSINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.66, ALogP 5.01, HBA 5, HBD 1, PSA 54.04, QED 0.28
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: XIMQLTCUQYUZQW-RREIPUBJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.95, ALogP 5.22, HBA 4, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: IEZMFLQSTWTPEP-LIMNOBDPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.98, ALogP 4.9, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: YQHMWTPYORBCMF-ZZXKWVIFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: PSYVAIWGYVDYHN-FNORWQNLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O
InChIKey: VFZJFAHWNRCGNG-CALJPSDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.53, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): CN(C)C(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: CHFCDPZHINDKME-IOXBOXJCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 512.08, ALogP 4.95, HBA 4, HBD 1, PSA 79.37, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: HPJSHFVQFXNALY-FLUNURKVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.11, ALogP 6.2, HBA 5, HBD 1, PSA 85.36, QED 0.23
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccccc1
InChIKey: XTFPQFGGTSOHSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 307.44, ALogP 4.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN1CC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: APDLVICBNVGZDB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 110.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.48, ALogP 4.27, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CN1CC2(CCN(C[C@H](O)c3cccc(Br)c3)CC2)c2ccccc21
InChIKey: ASDXGPMFNYNVEB-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 517.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.35, ALogP 3.97, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: GPEHELODYHPXAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 401.94, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CSc1nsnc1OC1CN2CCC1CC2
InChIKey: BIZYUCRYNCXWQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 257.38, ALogP 1.73, HBA 6, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): CCCCCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: AZVUMUFNNDXLDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 311.45, ALogP 2.97, HBA 6, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WATVUOQHRHGCSA-AAGWLRKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity at mu opioid receptor in guinea pig brain by [3H]DAMGO displacement.
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 1408.77
Compound (SMILES): COc1ccccc1N1CCN(C2CC3CC(NC4CC5CC(N6CCN(c7ccccc7OC)CC6)CC5C4)CC3C2)CC1.O=C(O)C(=O)O
InChIKey: CGIDVWVHYNNASF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 613.89, ALogP 5.35, HBA 7, HBD 1, PSA 43.45, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C2CC3CC(N4CCN(c5ccccc5OC)CC4)CC3C2)CC1.O=C(O)C(=O)O
InChIKey: PARFVJJHJKETMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.69, ALogP 4.21, HBA 6, HBD 0, PSA 31.42, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: SPSPDRQKUPJAQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 471.6, ALogP 4.26, HBA 5, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(=O)O
InChIKey: JFWORVFIKARBKX-LBEJWNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.42, ALogP 4.73, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): O[C@@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: XNYMOOHZPFZFJE-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Tested for inhibiting CETP-mediated transfer of [3H]-CE from HDL to LDL in vitro under buffered assay conditions in human serum.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 503.41, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): CCCCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: IBGYSLZJAPQZEL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 404.6, ALogP 5.87, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): NC(=O)CN(CCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KEOWJWUNPZAGBC-VVAXDPKNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 542.06, ALogP 4.14, HBA 5, HBD 2, PSA 130.66, QED 0.31
Compound (SMILES): O[C@H]1CCN(Cc2cccc(I)c2)C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: RZXQAOZBWNZIHX-WEWMHOHRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 194.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 502.44, ALogP 4.64, HBA 3, HBD 1, PSA 26.71, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(OC)cc2)cc1
InChIKey: LOXZGCRYBAKNDQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 378.52, ALogP 4.36, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(I)cc2)CC1
InChIKey: GLMUYARIPQRMIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 479.36, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1OC
InChIKey: YRADLNGHQMLFDH-GQCTYLIASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc3c2OCO3)CC1
InChIKey: UGPOUXCBUMYZLN-VAWYXSNFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.54, ALogP 3.16, HBA 6, HBD 1, PSA 63.27, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: YVJKQMXANLEZJO-PKNBQFBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 437.54, ALogP 3.16, HBA 6, HBD 1, PSA 63.27, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1.O=C(O)C(=O)O
InChIKey: DNZQVEAPLYKXNP-LBEJWNQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.42, ALogP 4.73, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(F)c2)cc1
InChIKey: LPYYOHCTDGHYSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-FPOVZHCZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (unknown origin) aggregation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCCCCN1CCN(c2ccccc2OC)CC1
InChIKey: MGOGLRASNXTNEH-BUHFOSPRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.56, ALogP 3.44, HBA 5, HBD 1, PSA 54.04, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(-c3ccccc3)cc2)CC1
InChIKey: JOCSRIUJRNEKRZ-OBGWFSINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 469.63, ALogP 5.09, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O=C(O)C/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: LJZXVXGFHZARCP-SSDVNMTOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.95, ALogP 4.16, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\C(=O)O)c3cccnc3)cc2)cc1
InChIKey: YESGSLCHOFHHTO-PXLXIMEGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.51, ALogP 3.43, HBA 4, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(C3CCCCC3)CC2)c2ccccc2)cc1
InChIKey: QWYZPSAIFWTNDR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.64, ALogP 6.4, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(CC3CC3)CC2)c2ccccc2)cc1
InChIKey: BCMNXLOQQXTJGI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.58, ALogP 5.48, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): N=C(N)N1CCCCC1.O=S(O)O
InChIKey: LHOLQHOKFWITAM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 127.19, ALogP 0.37, HBA 1, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): O[C@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: NFSPGABTRZUJES-WEWMHOHRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 240.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.53, ALogP 4.17, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): CC(C)Oc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: ZGOIWKZKTOHHFF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 445.48, ALogP 6.2, HBA 4, HBD 1, PSA 41.93, QED 0.43
Compound (SMILES): CC(C)N(CCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WSGAKKPWXZPETA-OAHLVZFQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 527.09, ALogP 6.06, HBA 4, HBD 1, PSA 87.57, QED 0.29
Compound (SMILES): CC(C)(C)Oc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: KUHXSXNKGUUNBT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 459.51, ALogP 6.59, HBA 4, HBD 1, PSA 41.93, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccc(SC)cc2)cc1
InChIKey: IJHGFEFPIKWXTF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.58, ALogP 5.08, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccs2)cc1
InChIKey: RVBUOUGRRSNQSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 354.52, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): OC(CN(Cc1cccc(Oc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: ZYFMOCYZDRPVGO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 479.5, ALogP 7.2, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CN1CC2(CCN(C[C@H](O)Cc3ccc(Br)cc3)CC2)c2ccccc21
InChIKey: DOOSVCDCTYOKQL-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.38, ALogP 3.84, HBA 3, HBD 1, PSA 26.71, QED 0.82
Compound (SMILES): CN1CC2(CCN([C@@H]3CN(Cc4cccc(I)c4)CC[C@H]3O)CC2)c2ccccc21
InChIKey: ISUWGPKMWKZLHR-DNQXCXABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 121.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 517.46, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-ZVTOOCLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity at mu opioid receptor in guinea pig brain by [3H]DAMGO displacement.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1361.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: KFHNSIZACLSCMN-SODGFMKBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 797.01, ALogP 2.8, HBA 7, HBD 5, PSA 190.04, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-NSTWBPGMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2
InChIKey: XMOCLSLCDHWDHP-SWLSCSKDSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): O=C(O)CC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: CDTZYZWEPCKHSB-QFSHWATDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.98, ALogP 4.55, HBA 4, HBD 2, PSA 96.36, QED 0.45
Compound (SMILES): CN1CC2(CCN([C@@H]3CCCC[C@H]3O)CC2)c2ccccc21
InChIKey: NRCUGEUXKFLUED-QZTJIDSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 300.45, ALogP 2.77, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2CNC(=O)/C=C/c2ccccc2)CC1
InChIKey: OUXSXBHPMQCPQT-FOCLMDBBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.57, ALogP 4.35, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): CN(CCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RERMKDAOFJRCJU-KXEZBXAJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.03, ALogP 5.28, HBA 4, HBD 1, PSA 87.57, QED 0.36
Compound (SMILES): CC(=O)O.CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](CC(=O)NC[C@@H]1CCCN(C(=N)N)C1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: LPQAFKVTSGAZIB-CGNUBNIBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 614.77, ALogP 1.79, HBA 7, HBD 4, PSA 174.99, QED 0.18
Compound (SMILES): O[C@H]1Cc2ccccc2C[C@@H]1N1C2CCC1CC(c1ccccc1)C2
InChIKey: ZLZAFQPDXYRKBT-WBLOSPSNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 333.48, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(N)c2)cc1
InChIKey: VYRFCOXDNIUBNQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.51, ALogP 3.94, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): OC(CN(Cc1cccc(OCC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: FVBBAHNTBILOOJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 485.42, ALogP 6.35, HBA 4, HBD 1, PSA 41.93, QED 0.36
Compound (SMILES): OC(CN(Cc1cccc(Oc2ccccc2)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: CIHVNYOIDZBRGS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.39, ALogP 5.55, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cc(O)ccc1O
InChIKey: PFOGPGPNRKORCH-DAFODLJHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2F)cc1
InChIKey: YILCDOBCWWTHSF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCN(c3ccccc3)CC2)c2ccccc2)cc1
InChIKey: TZZSVBXJFGPKDB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 6.27, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): CC1(C)OCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GJYOBLGVFLWCSJ-UYRQCKRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta receptor in rat brain using [3H]DSLET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 551.64, ALogP 0.43, HBA 7, HBD 4, PSA 168.29, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CNC(=O)c3ccc4ccccc4c3)cc2)CC1.O=C(O)C(=O)O
InChIKey: VJSUYGBKMQLAAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.6, ALogP 5.1, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): O=C(O)COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: DSRSEEYZGWTODH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.44, ALogP 5.79, HBA 6, HBD 1, PSA 98.59, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc(I)c2)CC1.O=C(O)C(=O)O
InChIKey: FQFAEOHBSDKUHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 479.36, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1C2CCC1CC(c1ccccc1)C2
InChIKey: IYFITMLPVWGURC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 30.89 nM (pChEMBL 7.510000228881836)
Descriptors: MW 400.36, ALogP 4.76, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-HBHMOHGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity at mu opioid receptor in guinea pig brain by [3H]DAMGO displacement.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1361.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2nccc3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: NDJZAYOUWMPEFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O
InChIKey: LOYXTWZXLWHMBX-VOTSOKGWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: MIAHOWFGIYZPJD-JNXKOWIVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 740.95, ALogP 3.08, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3n2)CC1.O=C(O)C(=O)O
InChIKey: GRMAOEIUWPBJCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 418.54, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccccc2I)CC1.O=C(O)C(=O)O
InChIKey: AEAUTYCNVOCIMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.36, ALogP 3.24, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C=O)cc2)CC1.O=C(O)C(=O)O
InChIKey: VUEAQHGGISPMKO-UEIGIMKUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 421.54, ALogP 3.24, HBA 5, HBD 1, PSA 61.88, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIKey: MOXMIFPWNKAOTO-RSGUCCNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.53, ALogP 3.34, HBA 6, HBD 1, PSA 87.95, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(C#N)cc2)CC1.O=C(O)C(=O)O
InChIKey: LALQZVFPAIKSEX-UEIGIMKUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 418.54, ALogP 3.3, HBA 5, HBD 1, PSA 68.6, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZUYCOHOWONUYTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 393.49, ALogP 4.26, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)cc1
InChIKey: XBMUFQALKMIYCY-KXEZBXAJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.59, ALogP 4.6, HBA 4, HBD 2, PSA 96.36, QED 0.4
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCN(CCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: CPHBHPJSMLOFHV-MBAGFTIUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 557.07, ALogP 5.13, HBA 5, HBD 2, PSA 124.87, QED 0.26
Compound (SMILES): O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-GHTZIAJQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(I)c2)CC1.O=C(O)C(=O)O
InChIKey: YKYMLHCGSNRFGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 493.39, ALogP 3.63, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): OC(CN(Cc1ccccc1C(F)(F)F)c1cccc(F)c1)C(F)(F)F
InChIKey: GRTUUSGOMZUDOM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.29, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.75