lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1)N(C)CC1CCCCC1
InChIKey: OYXVGBLHSLYWBP-LQJZCPKCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 561.81, ALogP 6.23, HBA 4, HBD 1, PSA 61.88, QED 0.31
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2[nH]ccc2cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIKey: IHGHSIFQBPQDAG-FGLZHOHTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 710.8, ALogP 4.45, HBA 9, HBD 6, PSA 212.01, QED 0.11
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(C(F)(F)F)cc3)c21
InChIKey: OWMWWMZMOLIDRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CCCNc1c2c(nc3ccccc13)CCCC2O
InChIKey: XRKIMANYLDOPAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 256.35, ALogP 3.43, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: WETURUQUTKXZKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 228.29, ALogP 2.65, HBA 3, HBD 2, PSA 45.15, QED 0.79
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc3ncccc3c2[N+](=O)[O-])cc1
InChIKey: YNZJTPJJTCNBFJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.34, ALogP 2.56, HBA 6, HBD 1, PSA 116.19, QED 0.45
Compound (SMILES): CC(C)c1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIKey: YUVNGBZROXQYQH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.42, ALogP 3.68, HBA 6, HBD 1, PSA 116.19, QED 0.42
Compound (SMILES): CCc1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIKey: JGHBVFFMWQTJMM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.39, ALogP 3.12, HBA 6, HBD 1, PSA 116.19, QED 0.44
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2cc1C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: MRLWQRDGLSBGPP-RZNVFEIWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.57, ALogP 4.48, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: VRMWIIZAOPSRLR-ADNQSVMOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 679.73, ALogP 4.59, HBA 7, HBD 7, PSA 210.81, QED 0.12
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccc5ncccc5c4n4cccc34)CC2)cc1
InChIKey: VQMVUGKLGFORBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 393.49, ALogP 4.36, HBA 5, HBD 0, PSA 36.67, QED 0.43
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCN)C(=O)NO)S3(=O)=O)cc(OC)c1
InChIKey: TXFHRXOVMCSUEC-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 508.6, ALogP 1.7, HBA 9, HBD 4, PSA 152.45, QED 0.2
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCN(C2=NCCCC2)CC1
InChIKey: ZJMAZGLYVRKYRY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 383.58, ALogP 4.49, HBA 4, HBD 0, PSA 28.07, QED 0.68
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc(-c2cccc(OC3=CC=CC=CC3)c2)cc1
InChIKey: OXVZHFKZGCMBCC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet-activating factor receptor binding activity in dog platelets using [3H]-PAF as radioligand.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.56, ALogP 6.28, HBA 3, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): C=CCN1CCN(c2nc3ccc4ncccc4c3n3cccc23)CC1
InChIKey: ILDJOTZORZWBSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 343.43, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.42
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-WUUNPYLHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(N)c3ncccc3c2[N+](=O)[O-])cc1
InChIKey: URGDULDJPZZGPU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 343.36, ALogP 2.87, HBA 6, HBD 1, PSA 116.19, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c2cccnc12
InChIKey: LFHMFQYIJWABDY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.35, ALogP 3.28, HBA 5, HBD 0, PSA 90.17, QED 0.54
Compound (SMILES): CCC/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: SVGFRULLWVQHDV-NGAMADIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 201.22, ALogP 0.6, HBA 3, HBD 3, PSA 100.62, QED 0.55
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3cccc(F)c3)c21
InChIKey: OYECSEBZWOFEHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): C[C@@H]1N[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIKey: QYHZMOGBCRKXMU-NMTIVPGBSA-N
Target: 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11128
Assay: Inhibitory activity against fucosyltransferase (FucT V) in the presence of 1 mM fucosyl acceptor N-acetyllactosamine
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 572.36, ALogP -2.93, HBA 17, HBD 9, PSA 294.32, QED 0.14
Compound (SMILES): CC(C)/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: AYWSXMRAQKWRMH-NFNQMPKISA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 201.22, ALogP 0.46, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)/C=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: BCXVOKLWYKYHIS-XPPMVYLVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 215.25, ALogP 0.85, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): N[C@@H](C/C(=C\C1CCCCC1)C(=O)O)C(=O)O
InChIKey: SAPFSTBFFFRSED-ZKXNXJMVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 241.29, ALogP 1.38, HBA 3, HBD 3, PSA 100.62, QED 0.63
Compound (SMILES): O=C(NCC1CCCCCC1)c1cc2nc[nH]c2cc1C(=O)N[C@@H](Cc1ccccc1F)C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIKey: UDIRBOXNWCGBGA-LJAQVGFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 691.73, ALogP 3.74, HBA 10, HBD 6, PSA 224.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC2CCCCCC2)cc(C(=O)O)c1
InChIKey: CUVGKDWFTDAHSS-LJAQVGFWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 643.67, ALogP 4.78, HBA 6, HBD 6, PSA 190.58, QED 0.13
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(C3=NCCCC3)CC1)CCC2
InChIKey: NJMGAOHDZNCSFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 369.55, ALogP 4.1, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): Fc1ccc(CN2CCN(Cc3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PSGBSWDRJJWEDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 374.46, ALogP 3.94, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(CCCCn3cccn3)CC1)c1cccn12
InChIKey: NOIZELMBLJHYSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.52, ALogP 3.3, HBA 7, HBD 0, PSA 50.83, QED 0.44
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCCCCCCC(=O)O)cc1
InChIKey: LQOBQVGSYJBYNC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.48, ALogP 3.53, HBA 6, HBD 1, PSA 82.81, QED 0.47
Compound (SMILES): CCCCCCCCCCCC(=O)NC(CNC(=O)Oc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: MOAWQIBNIHUAFZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 522.77, ALogP 8.8, HBA 3, HBD 2, PSA 67.43, QED 0.2
Compound (SMILES): N[C@@H](CC(C(=O)O)=C1CCCCC1)C(=O)O
InChIKey: LYGMQMQOPSLSDI-VIFPVBQESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 227.26, ALogP 1.13, HBA 3, HBD 3, PSA 100.62, QED 0.62
Compound (SMILES): CC1(C)CCC/C1=C(\C[C@H](N)C(=O)O)C(=O)O
InChIKey: GVUZUACYKWIPDH-FUOZMLNRSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 241.29, ALogP 1.38, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): COc1cccc2c1CCC=C2CCCN1CCN(Cc2ccccc2)CC1
InChIKey: FXIGPVADHDUNGX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against sigma receptor isolated from guinea pig brain cortex membrane using [3H]DTG as radioligand
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 376.54, ALogP 4.62, HBA 3, HBD 0, PSA 15.71, QED 0.7
Compound (SMILES): CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: LTWFJGXDTKTBLB-BCRBLDSWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 626.89, ALogP 6.03, HBA 5, HBD 1, PSA 65.12, QED 0.21
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)N(C)CC1CCCCC1
InChIKey: TUMDEIKQICSUFW-YDAXCOIMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 652.92, ALogP 6.56, HBA 5, HBD 1, PSA 65.12, QED 0.2
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1)N(C)Cc1ccc(C(C)(C)C)cc1
InChIKey: ICKJGVIYTYRQSR-MJPWBCPGSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 717.01, ALogP 7.92, HBA 5, HBD 2, PSA 73.91, QED 0.12
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCN1CCCCC1)N(C)Cc1ccc(C(C)(C)C)cc1
InChIKey: GGHNBTBENUTEQV-UWXQCODUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 654.94, ALogP 6.74, HBA 5, HBD 2, PSA 73.91, QED 0.18
Compound (SMILES): CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: ORBIOMYKKPXZOT-VMPREFPWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 523.76, ALogP 5.6, HBA 4, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): CN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: AJVFZHILGGIADJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1)N(C)C1CCCCC1
InChIKey: RXTZXUIANKJKCT-YDAXCOIMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 652.92, ALogP 6.75, HBA 5, HBD 2, PSA 73.91, QED 0.19
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1)N(C)C1CCCCC1
InChIKey: RCNIBMAQLZWNRG-UWXQCODUSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 638.9, ALogP 6.32, HBA 5, HBD 1, PSA 65.12, QED 0.22
Compound (SMILES): c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1
InChIKey: YVTHPCKJOKJJHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 437.5, ALogP 4.09, HBA 7, HBD 0, PSA 55.13, QED 0.4
Compound (SMILES): OC1CCCc2nc3cc(F)ccc3c(NCc3ccccc3)c21
InChIKey: PRBCPEIUILMRLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CNc1cc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c2cccnc12
InChIKey: HRUDLPUBQXWAMT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 3.02, HBA 6, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): C/C=C/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: NADPFQYOGVSPED-NCJZGXFUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 199.21, ALogP 0.38, HBA 3, HBD 3, PSA 100.62, QED 0.44
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: PHRCDWVPTULQMT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 370.58, ALogP 4.85, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
InChIKey: PLPDPJUYPOKPOK-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 520.57, ALogP 2.96, HBA 8, HBD 4, PSA 138.24, QED 0.32
Compound (SMILES): c1ccc(CN2CCN(c3nc4ccccc4n4cccc34)CC2)cc1
InChIKey: PADMFNVKWGURLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 342.45, ALogP 3.81, HBA 4, HBD 0, PSA 23.78, QED 0.57
Compound (SMILES): CCCc1nc(CO)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: QJIPBRSHYVEYAD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.44, ALogP 3.23, HBA 5, HBD 3, PSA 95.58, QED 0.56
Compound (SMILES): CCCc1nc(C(=O)O)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WFYMBLIQUTXBMR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of [125l]-All binding to bovine adrenal cortex
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.43, ALogP 3.44, HBA 5, HBD 3, PSA 112.65, QED 0.54
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: DTIUNJKXSTZBDT-PFSRLBQRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 681.72, ALogP 5.02, HBA 6, HBD 6, PSA 190.58, QED 0.13
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2F)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: KJWNGPMMDUSFKF-KQHLWHNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 680.73, ALogP 5.63, HBA 5, HBD 6, PSA 177.69, QED 0.12
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccc(Cl)cc3)c21
InChIKey: HEKGBDCRHYILPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): O=C(O)CCC(=O)Nc1cccc(C(=O)O)c1
InChIKey: IKRKGFIXYILHIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity against acetylcholinesterase (AChE) from Torpedo californica (Reversible type of inhibition)
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 237.21, ALogP 1.19, HBA 3, HBD 3, PSA 103.7, QED 0.71
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC(=O)OC)C(=O)NO)S3(=O)=O)cc(OCC)c1
InChIKey: CZUPUFGAPNROGT-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 565.65, ALogP 2.7, HBA 10, HBD 3, PSA 152.73, QED 0.19
Compound (SMILES): CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1
InChIKey: VLMCGHLIULXVBE-CONSDPRKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 535.77, ALogP 5.7, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3F)c21
InChIKey: CITBUWNJIQLRPB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 322.38, ALogP 4.36, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): OC1CCCc2nc3cc(F)ccc3c(NCc3ccccc3C(F)(F)F)c21
InChIKey: LSWZHJUDTDSZPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.38, ALogP 5.37, HBA 3, HBD 2, PSA 45.15, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(N)c3ncccc3c2[N+](=O)[O-])cc1
InChIKey: PTQHZBGUEFMKCF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for binding affinity against neuropeptide Y1 (NPY1) receptor from SK-N-MC membranes using [125I]PYY as radioligand
Measurement: Ki = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.36, ALogP 2.57, HBA 7, HBD 1, PSA 125.42, QED 0.43
Compound (SMILES): CC/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: WKTPEUFZYFCNLY-LMXCLXGDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 187.19, ALogP 0.21, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): C/C=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: AJGXZBAEOZHOEA-PSRSYCBASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 1 using cell membranes prepared from HEK293 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 173.17, ALogP -0.18, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): c1ccc2c(c1)CCCC2CCCN1CCN(C2=NCCCC2)CC1
InChIKey: TUSMXFKAPZNQSR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 339.53, ALogP 4.09, HBA 3, HBD 0, PSA 18.84, QED 0.82
Compound (SMILES): COc1ccc(COCC(CCCCCCC(=O)O)Cn2ccnc2)cc1
InChIKey: ZAZLBFUOKKZIBA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 374.48, ALogP 4.15, HBA 5, HBD 1, PSA 73.58, QED 0.5
Compound (SMILES): CCOC(=O)/C=C/CCCOC(COCc1ccc(OC)cc1)Cn1ccnc1
InChIKey: MHCCMXKLWQCLPB-FNORWQNLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 3.39, HBA 7, HBD 0, PSA 71.81, QED 0.27
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CC1CCCCC1
InChIKey: WYBYOEYFMXNFFD-CONSDPRKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 uM nitrendipine
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.8, ALogP 6.13, HBA 4, HBD 2, PSA 70.67, QED 0.32
Compound (SMILES): Clc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2c1
InChIKey: YMQVTFAERCACRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: YGFCGWOZJQMOOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccccc2-c2n[nH]c(=S)s2)c1
InChIKey: SSRDENPJPAFZCP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase was determined
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 353.39, ALogP 5.63, HBA 4, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): COc1c(C)c(O)c2c(c1C)O[C@H](c1ccccc1)CC2=O
InChIKey: KZNAGLGLKRUIPD-AWEZNQCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase expressed in baculovirus infected insect cells using O-benzylfluorescein benzyl ester as substrate after 30 mins
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 298.34, ALogP 3.72, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3cccc(Cl)c3)c21
InChIKey: PAKRGUABUWIYQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3Cl)c21
InChIKey: XFWKEFHMUGMJLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition against acetylcholinesterase in rat striata.
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 338.84, ALogP 4.87, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCCCCCCCC(=O)NC(CNC(=O)Oc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: BRALZRFNYWZNJP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 494.72, ALogP 8.02, HBA 3, HBD 2, PSA 67.43, QED 0.25
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: ZLEBRQZVKNTRQY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 440.58, ALogP 6.29, HBA 4, HBD 2, PSA 76.66, QED 0.53
Compound (SMILES): CCCCC/C=C\C[C@@H](C)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O
InChIKey: CJHXJQVOZSVURY-XWRXVLDRSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for its antagonist activity in a LTB4 human neutrophil receptor binding assay using the natural ligand itself
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 334.5, ALogP 5.43, HBA 2, HBD 2, PSA 57.53, QED 0.25
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCNCC1)CCC2
InChIKey: KWKVXFSOYNIXLR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 288.43, ALogP 2.8, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(Cc2ccccc2)CC1
InChIKey: UOHLLQFAMONHJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.56, ALogP 4.71, HBA 3, HBD 0, PSA 15.71, QED 0.69
Compound (SMILES): CCOC(=O)CCC/C=C/CC(COCc1ccc(OC)cc1)Cn1ccnc1
InChIKey: BZHVEDAKNKBZJU-GQCTYLIASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 400.52, ALogP 4.4, HBA 6, HBD 0, PSA 62.58, QED 0.27
Compound (SMILES): COc1ccc(COCC(Cn2ccnc2)OCCC/C=C/C(=O)O)cc1
InChIKey: ZQONXMQXCXPTML-HWKANZROSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 374.44, ALogP 2.91, HBA 6, HBD 1, PSA 82.81, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: LSYGGBSRDNYACG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 358.32, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2)c1
InChIKey: IUOQFBIXEHTSNB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.46, ALogP 4.51, HBA 3, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc(-c2cccc(O)c2)cc1
InChIKey: KFCMPLMZHWYLOQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.43, ALogP 4.21, HBA 3, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2-c2nnc(S)s2)c1Cl
InChIKey: GSDDMNUUKSXZMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase was determined
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 368.31, ALogP 5.85, HBA 5, HBD 2, PSA 37.81, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCN(Cc3ccccc3)CC1)c1cccn12
InChIKey: SEYPHWUAVBLMMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): N#CNc1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)s1
InChIKey: VZQHTJARSRVOIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition 5-lipoxygenase mediated LTB4 formation in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.35, ALogP 4.86, HBA 6, HBD 2, PSA 73.63, QED 0.51
Compound (SMILES): COC(=O)CCCCC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: BMOFZBXWCQZKNU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.64, ALogP 5.65, HBA 4, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): N[C@@H](C[C@@H](C/C=C/c1ccc2ccccc2c1)C(=O)O)C(=O)O
InChIKey: KNAYYBRIBNEIAL-WNEUIUNWSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity against human ionotropic glutamate receptor kainate 1 in HK293 cells using [3H]kainate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 2.75, HBA 3, HBD 3, PSA 100.62, QED 0.73
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCNCC1
InChIKey: UKIXOQAGPABIPX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to sigma receptor from guinea pig brain cortex membrane
Measurement: Ki > 877 nM (pChEMBL 6.057000160217285)
Descriptors: MW 288.44, ALogP 2.8, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1
InChIKey: BUOWEEIISDGZDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 394.88, ALogP 4.6, HBA 4, HBD 0, PSA 23.78, QED 0.51
Compound (SMILES): COc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: ACSDLURGGYXLSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 390.46, ALogP 3.96, HBA 5, HBD 0, PSA 33.01, QED 0.53
Compound (SMILES): c1ccc(C(CCn2ccnc2)c2ccccc2)cc1
InChIKey: QMOGLEYHFHJWLZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.36, ALogP 4.11, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCC2
InChIKey: URFXLBUFCLGJGX-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 579.06, ALogP 3.41, HBA 9, HBD 4, PSA 147.47, QED 0.28
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cnc2ccccc2c1
InChIKey: KZUKILQARHOBHB-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 588.07, ALogP 4.02, HBA 9, HBD 4, PSA 151.13, QED 0.22
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc(-c2cccc(F)c2)c(F)c1
InChIKey: FIHVQBIFQYZDEJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.41, ALogP 4.78, HBA 2, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
InChIKey: FRCHUTQNZCVLPJ-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 555.01, ALogP 3.61, HBA 8, HBD 4, PSA 138.24, QED 0.3
Compound (SMILES): CCc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: SBCGXWVXJMEADV-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 543, ALogP 3.3, HBA 8, HBD 4, PSA 138.24, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2)cc1C
InChIKey: IZSBEPOPBLEMPA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.49, ALogP 5.12, HBA 2, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
InChIKey: YTWMOTHGBHTPOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.47, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): C=CCN1CCN(c2nc3cccnc3n3cccc23)CC1
InChIKey: WJOCTGQTKHSAJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 293.37, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.69
Compound (SMILES): Nc1nc(O)cc(Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: RRVGSKJQAFDHMO-UHFFFAOYSA-N
Target: DNA helicase/primase complex protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10236
Assay: Inhibition against DNA-Dependent GTPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 271.11, ALogP 2.81, HBA 5, HBD 3, PSA 84.06, QED 0.78
Compound (SMILES): COCCCCCC(=O)NC(CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: KIZJLFWKLLFMHC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 467.65, ALogP 6.12, HBA 3, HBD 3, PSA 79.46, QED 0.31
Compound (SMILES): CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-AUWJEWJLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): COc1c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)cc(Br)c2ccccc12
InChIKey: UGGRLDVMPAOIFF-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 453.38, ALogP 5.01, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCCN2C2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc(Br)c2ccccc12
InChIKey: NCPWXKOHFJBWEP-LHHYNMKPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 long expressed in Sf9 cells using [125I]IABN radioligand.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.48, ALogP 5.63, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCOC(=O)CCCCCCC(COCc1ccc(OC)cc1)Cn1ccnc1
InChIKey: MEROYMAHJVXXHP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane B2 formation in collagen-stimulated human platelets in platelet rich plasma.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.54, ALogP 4.63, HBA 6, HBD 0, PSA 62.58, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)nc(N1CCN(Cc3ccc(F)cc3)CC1)c1cccn12
InChIKey: JUSBDZIBILCYFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor was measured using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.46, ALogP 4.26, HBA 4, HBD 0, PSA 23.78, QED 0.54
Compound (SMILES): Oc1cc(Nc2ccc(Cl)c(Cl)c2)nc(O)n1
InChIKey: LIRVMDIXHXAYMS-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 330.37 nM (pChEMBL 6.480000019073486)
Descriptors: MW 272.09, ALogP 2.94, HBA 5, HBD 3, PSA 78.27, QED 0.78
Compound (SMILES): O=C(O)C[C@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for non-peptide Vitronectin receptor (alpha V beta 3)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: YJJIOYPSLPQCAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 396.45, ALogP 5.08, HBA 5, HBD 2, PSA 76.14, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: XHVDNUGMYNEUDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 382.42, ALogP 5.29, HBA 5, HBD 2, PSA 76.14, QED 0.44