lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1
InChIKey: ALKJNCZNEOTEMP-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.55, ALogP 3.3, HBA 9, HBD 3, PSA 111.03, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: LPFWVDIFUFFKJU-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.35, ALogP 5.38, HBA 6, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
InChIKey: PMJIHLSCWIDGMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 3.26, HBA 5, HBD 0, PSA 44, QED 0.58
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]
InChIKey: MQLXPRBEAHBZTK-SEINRUQRSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 2.35, HBA 6, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1
InChIKey: DEVSOMFAQLZNKR-RJRFIUFISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.31, ALogP 3.39, HBA 7, HBD 2, PSA 97.62, QED 0.36
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIKey: JCINBYQJBYJGDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.53, ALogP 3.5, HBA 8, HBD 1, PSA 85.8, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14839
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1
InChIKey: ISOCDPQFIXDIMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 580.76, ALogP 3.77, HBA 11, HBD 2, PSA 115.82, QED 0.39
Compound (SMILES): CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21
InChIKey: RGHYDLZMTYDBDT-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.3, ALogP 1.09, HBA 6, HBD 2, PSA 102.48, QED 0.73
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OLAHOMJCDNXHFI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.56, ALogP 4.18, HBA 8, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1
InChIKey: CSGQVNMSRKWUSH-IAGOWNOFSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 2859 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.44, ALogP 1.38, HBA 8, HBD 3, PSA 100.94, QED 0.63
Compound (SMILES): C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
InChIKey: YXKTVDFXDRQTKV-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3cccc(Br)c3)no2)cc1
InChIKey: COEGJFRXLCWLQW-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 400.24, ALogP 3.66, HBA 4, HBD 4, PSA 117.03, QED 0.39
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)on1.Cl
InChIKey: QZXMXASYUXDWNX-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 335.37, ALogP 3.21, HBA 4, HBD 4, PSA 117.03, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)cc1.Cl
InChIKey: HXKWLUDGLWYCGB-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.39, ALogP 3.3, HBA 5, HBD 4, PSA 126.26, QED 0.39
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)no2)cc1
InChIKey: NLYRXLNGHUNIFN-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 389.34, ALogP 3.92, HBA 4, HBD 4, PSA 117.03, QED 0.4
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)no2)cc1
InChIKey: NLGNGHNSXOLRCG-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 355.79, ALogP 3.55, HBA 4, HBD 4, PSA 117.03, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)on1.Cl
InChIKey: XFPITCHEGITBGE-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 351.37, ALogP 2.91, HBA 5, HBD 4, PSA 126.26, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)c1.Cl
InChIKey: AHJSRRGOQYZVHJ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 351.37, ALogP 2.91, HBA 5, HBD 4, PSA 126.26, QED 0.41
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccccc3Br)no2)cc1
InChIKey: XRRXARWDWYHNSU-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.24, ALogP 3.66, HBA 4, HBD 4, PSA 117.03, QED 0.39
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3cccc4ccccc34)no2)cc1
InChIKey: CCSKPNOYFSUXAB-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 371.4, ALogP 4.05, HBA 4, HBD 4, PSA 117.03, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)c1.Cl
InChIKey: MYXACOOTDOGGGM-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 335.37, ALogP 3.21, HBA 4, HBD 4, PSA 117.03, QED 0.43
Compound (SMILES): Cl.N#Cc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)cc1
InChIKey: KXCBOKURJTWHJE-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 346.35, ALogP 2.77, HBA 5, HBD 4, PSA 140.82, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)on2)c1C.Cl
InChIKey: NBVSGYSCGKUZFE-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 349.39, ALogP 3.52, HBA 4, HBD 4, PSA 117.03, QED 0.42
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)no2)cc1
InChIKey: YPVFGRBKMINRMB-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin using N-alpha-benzoyl-L-arginine p-nitroanilide as substrate after 3 hrs by spectrophotometry
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 339.33, ALogP 3.04, HBA 4, HBD 4, PSA 117.03, QED 0.43
Compound (SMILES): O=C1CC[C@@]23Cc4ccc(O)cc4[C@@]2(CCN(CC2CC2)C3)C1
InChIKey: URRUFILTYRZJKZ-VQTJNVASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu-opioid receptor (unknown origin)
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 311.43, ALogP 3.04, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: PXIODNLTTYWACV-KAYWLYCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu-opioid receptor (unknown origin)
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 396.53, ALogP 4.64, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: KEMHLKRQXZCNPA-XNMGPUDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu-opioid receptor (unknown origin)
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(Cc4ccccc4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3
InChIKey: NKULORCVXYNKSU-LOYHVIPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu-opioid receptor (unknown origin)
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.57, ALogP 5.43, HBA 3, HBD 1, PSA 36.36, QED 0.46
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: NJSFZRCPGDKHSE-DNQXCXABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu-opioid receptor (unknown origin)
Measurement: Ki = 3.06 nM (pChEMBL 8.510000228881836)
Descriptors: MW 356.47, ALogP 3.86, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Fc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CCNC1
InChIKey: AYKQXOKTTGHBAI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin conversion to 4'-hydroxy mephenytoin preincubated for 10 mins followed by NADPH addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.84, ALogP 4.55, HBA 3, HBD 1, PSA 26.19, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1Cl
InChIKey: UEBSFCVHMRZVIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate
Measurement: IC50 = 46250 nM (pChEMBL 4.329999923706055)
Descriptors: MW 321.76, ALogP 5.52, HBA 3, HBD 1, PSA 46.26, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1
InChIKey: TWACCSCUXLTNIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate
Measurement: IC50 = 45060 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.41, ALogP 4.57, HBA 4, HBD 0, PSA 60.17, QED 0.54
Compound (SMILES): COc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1Cl
InChIKey: BMYKGYMFFKYRJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate
Measurement: IC50 = 46780 nM (pChEMBL 4.329999923706055)
Descriptors: MW 335.79, ALogP 5.82, HBA 3, HBD 0, PSA 35.26, QED 0.47
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(Cl)cc3C)c2)cc1
InChIKey: KOGVIRCCGUCXCK-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.92, ALogP 6.48, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIKey: GFFXCPIMXLSUGF-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Partial agonist activity at human GPR40 expressed in CHO cells measured over 20 secs interval by luminometric analysis in presence of 100% human serum
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.96, ALogP 6.23, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3ncnn3C)cc2)c1
InChIKey: VYJGZGJDHXRHEK-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.95, ALogP 5.63, HBA 5, HBD 1, PSA 77.24, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nnnn3C)cc2)c1
InChIKey: QWPQICKVJSVYNB-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.94, ALogP 5.02, HBA 6, HBD 1, PSA 90.13, QED 0.39
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2nccn2C)cc1
InChIKey: YQUGGIHTWWLTGE-FQEVSTJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 501.53, ALogP 6.06, HBA 6, HBD 1, PSA 77.24, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ncnn2C)cc1
InChIKey: KHYIJRUIJBGUBK-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 502.52, ALogP 5.45, HBA 7, HBD 1, PSA 90.13, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2nnnn2C)cc1
InChIKey: NFNHWQWSKQIOKD-SFHVURJKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.51, ALogP 4.85, HBA 8, HBD 1, PSA 103.02, QED 0.37
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ccon2)cc1
InChIKey: BMLGZNVPWRUVNM-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.49, ALogP 6.31, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2ncco2)cc1
InChIKey: VUKRSMHFGJUNGN-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.49, ALogP 6.31, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc([C@H](CC(=O)O)c2cnco2)cc1
InChIKey: CMBKWOVNBBMKPI-IBGZPJMESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by aequorin assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 488.49, ALogP 6.31, HBA 6, HBD 1, PSA 85.45, QED 0.31
Compound (SMILES): COc1ccc(NC(=N)c2cccs2)cc1CSC1CCCC1
InChIKey: LCAOFTNPSRQAMH-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 receptor assessed as inhibition of inositol-1-phosphate production by cell-based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.52, ALogP 5.37, HBA 4, HBD 2, PSA 45.11, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c2c1CC[C@@H](N(C)C)C2
InChIKey: DUNOTSIJXJAZFG-CQSZACIVSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 receptor assessed as inhibition of inositol-1-phosphate production by cell-based assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.95, ALogP 3.58, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): COc1ccc(NC(=N)c2ccsc2)cc1CSC1CCCC1
InChIKey: OOKMZXJGFRFQQG-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 receptor assessed as inhibition of inositol-1-phosphate production by cell-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.52, ALogP 5.37, HBA 4, HBD 2, PSA 45.11, QED 0.55
Compound (SMILES): Cc1ccc(CS(C)(=O)=O)cc1Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)n1
InChIKey: USIBAYBVISAAME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 607.64, ALogP 5.5, HBA 8, HBD 3, PSA 139.38, QED 0.2
Compound (SMILES): CS(=O)(=O)Cn1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)n1
InChIKey: ACUDHDKRSYSSKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 583.58, ALogP 3.85, HBA 10, HBD 3, PSA 157.2, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c(F)c2)CC1
InChIKey: CJBKFPLLMZVIPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 255.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 501.49, ALogP 5.65, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): CC(=O)c1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)c1
InChIKey: SYGNFJKPMPHTOX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 543.53, ALogP 5.85, HBA 7, HBD 3, PSA 122.31, QED 0.18
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc([N+](=O)[O-])c4)n3)c(F)c2)CC1
InChIKey: BFVFVHGJGMNAMZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 546.49, ALogP 5.56, HBA 8, HBD 3, PSA 148.38, QED 0.14
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)c(F)c2)CC1
InChIKey: ZVYIFPVLPCVLBF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 643.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 546.49, ALogP 5.56, HBA 8, HBD 3, PSA 148.38, QED 0.14
Compound (SMILES): COc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)c1
InChIKey: UWWKEGWAWVKCPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 531.52, ALogP 5.66, HBA 7, HBD 3, PSA 114.47, QED 0.24
Compound (SMILES): COc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1
InChIKey: XUGUSDDZVNTBBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4394 nM (pChEMBL 5.360000133514404)
Descriptors: MW 531.52, ALogP 5.66, HBA 7, HBD 3, PSA 114.47, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(F)c2)CC1
InChIKey: SWODSVHOTLARGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 196.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 569.49, ALogP 6.67, HBA 6, HBD 3, PSA 105.24, QED 0.16
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1C(F)(F)F
InChIKey: NNDUMCQTSSIAEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2716 nM (pChEMBL 5.570000171661377)
Descriptors: MW 594.5, ALogP 6.54, HBA 7, HBD 3, PSA 129.03, QED 0.16
Compound (SMILES): CCOCCNc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)n1
InChIKey: OWYSQUHSGPQRKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2468.5 nM (pChEMBL 5.610000133514404)
Descriptors: MW 497.5, ALogP 4.35, HBA 7, HBD 3, PSA 114.47, QED 0.27
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(NC4CC4)n3)c(F)c2)CC1
InChIKey: RSENFLZJOYMNPJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 168.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 465.46, ALogP 4.48, HBA 6, HBD 3, PSA 105.24, QED 0.42
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ncn2)c1
InChIKey: SFSRAXHDYDSSCN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): Cc1nc(Nc2cccc(CS(C)(=O)=O)c2)cc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)n1
InChIKey: SVVNCKJRHFKLKM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 607.64, ALogP 5.5, HBA 8, HBD 3, PSA 139.38, QED 0.2
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccn2)c1
InChIKey: LKMOAEYSAVVRPZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 592.62, ALogP 5.8, HBA 7, HBD 3, PSA 126.49, QED 0.2
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cc(C#N)n2)c1
InChIKey: RZQLPZYUBBZNOF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 805.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 617.63, ALogP 5.67, HBA 8, HBD 3, PSA 150.28, QED 0.19
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cc(C(N)=O)n2)c1
InChIKey: GCQNVCGQLNSPFC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 211.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 635.65, ALogP 4.9, HBA 8, HBD 4, PSA 169.58, QED 0.17
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1ccc2c(N)ncnn12
InChIKey: WUUJHWINXIGDEU-MWGHHZFTSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.22, ALogP -0.79, HBA 13, HBD 7, PSA 265.72, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CN(Cc3ccccn3)Cc3ccccn3)cccn12
InChIKey: WAKIVHHZNLSCKE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat C6 cell membrane after 90 mins by radioligand binding assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 624.19, ALogP 6.28, HBA 7, HBD 1, PSA 95.73, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1cc2ccccc2[nH]1)c1ccccc1
InChIKey: FIQJTKBFNXNZJJ-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 347.46, ALogP 4, HBA 2, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccccc1
InChIKey: IMCRYSZUOYUCEL-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 347.46, ALogP 4, HBA 2, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIKey: MDTLZKIWQOHXLR-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 395.31, ALogP 4.96, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): Cc1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIKey: GZIJIBFRSCVOJF-VQTJNVASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 340.44, ALogP 3.96, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HFJYJJSTNVDFCB-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 344.4, ALogP 3.8, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIKey: CBORJEPFYKEYKA-VQTJNVASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.44, ALogP 3.67, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1cccc(O)c1)c1ccc(F)cc1
InChIKey: FUQMITXDOPYWSM-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 342.41, ALogP 3.36, HBA 3, HBD 3, PSA 61.36, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIKey: HSSWFAAFUJYLHB-XZOQPEGZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 397.54, ALogP 4.5, HBA 3, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): O=C(O)c1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIKey: BEVSHJAHVBSZBK-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 370.42, ALogP 3.35, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCCCc1ccccc1)c1ccc(F)cc1
InChIKey: UJHWCJUZWHHXMI-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 354.47, ALogP 4.09, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CC(C)(C)CCN[C@H]1CCCC[C@H]1NC(=O)c1ccc(F)cc1
InChIKey: NIFYKCBXINXWQW-DLBZAZTESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 320.45, ALogP 3.89, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1nccs1)c1ccc(F)cc1
InChIKey: CWLAELWPWAVGPD-LSDHHAIUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 333.43, ALogP 3.11, HBA 4, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(=O)[nH]c1)c1ccc(F)cc1
InChIKey: CWJQVVVNDRSYCH-DLBZAZTESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 343.4, ALogP 2.34, HBA 3, HBD 3, PSA 73.99, QED 0.78
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: DIKOARZDNKRWQN-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 377.31, ALogP 4.82, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: AXYZRVDDVUCZDW-VQTJNVASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 407.34, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1
InChIKey: AAZOQKAGKZABTI-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 413.3, ALogP 5.1, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIKey: DTWOOXYXYHVEFR-XZOQPEGZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 0.815 nM (pChEMBL 9.09000015258789)
Descriptors: MW 427.38, ALogP 5.98, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2cc(F)ccc2c1
InChIKey: CRERIPCWCQYDIT-XZOQPEGZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.37, ALogP 6.12, HBA 2, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2n1
InChIKey: UQVWDVRFHVVWFZ-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.36, ALogP 5.37, HBA 3, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12
InChIKey: PKDVSEWGIFBBSG-XZOQPEGZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 427.38, ALogP 5.98, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-NHCUHLMSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: YDXMBTKCMJMZID-VQTJNVASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 351.43, ALogP 3.75, HBA 2, HBD 3, PSA 56.92, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: YDXMBTKCMJMZID-UXHICEINSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 351.43, ALogP 3.75, HBA 2, HBD 3, PSA 56.92, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1NCc1c[nH]c2ccccc12)c1ccc(F)c(F)c1
InChIKey: GCOWIJVNLKUCDS-WOJBJXKFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.42, ALogP 3.89, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)c(F)c1
InChIKey: GCOWIJVNLKUCDS-PMACEKPBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 2336 nM (pChEMBL 5.630000114440918)
Descriptors: MW 369.42, ALogP 3.89, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): O=C(N[C@@H]1C[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIKey: KDAXGLRCXRHAJI-JKSUJKDBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.22, ALogP 3.79, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(N[C@H]1C[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIKey: KDAXGLRCXRHAJI-HOTGVXAUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 353.22, ALogP 3.79, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(NCCNCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: ISXRMTZDLBSXGP-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 2337 nM (pChEMBL 5.630000114440918)
Descriptors: MW 311.36, ALogP 2.83, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): O=C(NC1CCCC(NCc2c[nH]c3ccccc23)C1)c1ccc(F)cc1
InChIKey: RJEOWQOMOYEZIE-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki > 1128 nM (pChEMBL 5.947999954223633)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): O=C(NC1CCC(NCc2c[nH]c3ccccc23)CC1)c1ccc(F)cc1
InChIKey: KUHPLHLNZSKDDK-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1NCc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIKey: KBLQUUCQKGHMSH-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 389.26, ALogP 6, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CN(Cc1c[nH]c2ccccc12)[C@H]1CCCC[C@H]1NC(=O)c1ccc(F)cc1
InChIKey: NQJLIIKYIRJCHR-YADHBBJMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.48, ALogP 4.48, HBA 2, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KEJYQMKCZKLBHH-UXHICEINSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki > 1128 nM (pChEMBL 5.947999954223633)
Descriptors: MW 379.44, ALogP 3.78, HBA 2, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1OCc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1
InChIKey: QAPBVCOGHARUNP-MOPGFXCFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki > 1109 nM (pChEMBL 5.954999923706055)
Descriptors: MW 414.28, ALogP 5.53, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): O=C(O[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)c(F)c1
InChIKey: REZDWHZHDSVMTO-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.43, ALogP 4.7, HBA 3, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1
InChIKey: NIQPVPYOEJXZGG-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.32, ALogP 5.36, HBA 2, HBD 3, PSA 53.16, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1)O[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1
InChIKey: WUVWQQWBOOWXIX-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 411.3, ALogP 5.78, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1)[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12
InChIKey: ALZKIEOFIQKKKY-CTNGQTDRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation counting
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 365.45, ALogP 4.59, HBA 2, HBD 3, PSA 56.92, QED 0.62