lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(-c2ccccc2C#N)cnc1Nc1cccc(C)n1
InChIKey: PVFREVVQIPXBLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.39, ALogP 4.47, HBA 5, HBD 1, PSA 70.83, QED 0.75
Compound (SMILES): CCOc1cc(-c2cccc(F)c2)cnc1Nc1cccc(C)n1
InChIKey: IPDVTRZYAHHNMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 323.37, ALogP 4.73, HBA 4, HBD 1, PSA 47.04, QED 0.74
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2)cc1
InChIKey: HEVSGEQWYBGKJM-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.05, ALogP 3.62, HBA 6, HBD 1, PSA 114.45, QED 0.52
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2Cl)cc1
InChIKey: LYSBNLCETAQOKU-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 548.49, ALogP 4.27, HBA 6, HBD 1, PSA 114.45, QED 0.47
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(OP(=O)(O)O)c12
InChIKey: IXYYGDKANFIKTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.28, ALogP 1.75, HBA 4, HBD 2, PSA 74.93, QED 0.82
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: HVOYRIYIBILDHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 260.38, ALogP 3.25, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(OP(=O)(O)O)cccc21
InChIKey: NVAOXOUHEUIPDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 3.02, HBA 4, HBD 2, PSA 74.93, QED 0.72
Compound (SMILES): CCOc1cc(-c2ccc(C)cc2)cnc1Nc1cccc(C)n1
InChIKey: GYTGQPOZNMTILO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 319.41, ALogP 4.9, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): CCOc1cc(-c2ccsn2)cnc1Nc1cccc(C)n1
InChIKey: LOMSLDJIIXJYGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 312.4, ALogP 4.05, HBA 6, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): CCOc1cc(-c2ccccn2)cnc1Nc1cccc(C)n1
InChIKey: GZZWOVOSKRZICU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 306.37, ALogP 3.99, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2cccc(Cl)c2)cc1
InChIKey: HSMSHYYOVRNLAC-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 548.49, ALogP 4.27, HBA 6, HBD 1, PSA 114.45, QED 0.47
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CFPUHDJWWNIUGO-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 548.49, ALogP 4.27, HBA 6, HBD 1, PSA 114.45, QED 0.47
Compound (SMILES): CN(C)CCc1c[nH]c2cc(O)ccc12
InChIKey: WUQMRWPLIMXBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): Cc1[nH]c2cccc(O)c2c1CCN(C)C
InChIKey: HXNGZUVNHQYMKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 218.3, ALogP 2.29, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 1008 nM (pChEMBL 6)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): CCOc1cc(-c2ccccc2)cnc1Nc1cccc(C)n1
InChIKey: USYOKDAUVHERQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 305.38, ALogP 4.59, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: BQYPKXDCTROOHB-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 532.04, ALogP 3.75, HBA 6, HBD 1, PSA 114.45, QED 0.5
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIKey: IBGGOIDQHFMUKQ-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 598.04, ALogP 4.51, HBA 7, HBD 1, PSA 123.68, QED 0.4
Compound (SMILES): CN1CCN(CCc2c[nH]c3cccc(O)c23)CC1
InChIKey: OOWKQSMXJCKWOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 6903 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.35, ALogP 1.66, HBA 3, HBD 2, PSA 42.5, QED 0.88
Compound (SMILES): Oc1cccc2[nH]cc(CCN3CCCc4ccccc43)c12
InChIKey: QLWAKNNMOFDNHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 8367 nM (pChEMBL 5.079999923706055)
Descriptors: MW 292.38, ALogP 3.87, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccccc2)c1
InChIKey: YZPZNLYQAPZKOJ-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 509.63, ALogP 2.97, HBA 7, HBD 1, PSA 123.68, QED 0.5
Compound (SMILES): Oc1cccc2[nH]cc(CCN3CCCC3)c12
InChIKey: XASLPZWIPBCAPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.85
Compound (SMILES): CN(C)Cc1c[nH]c2cccc(O)c12
InChIKey: YJJMKVPZBCHYHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 190.25, ALogP 1.94, HBA 2, HBD 2, PSA 39.26, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: HLXULUPQTMSQNX-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 544.07, ALogP 3.62, HBA 7, HBD 1, PSA 123.68, QED 0.46
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(O)cc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MOBFHSCFTJTLNA-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.05, ALogP 3.32, HBA 7, HBD 2, PSA 134.68, QED 0.48
Compound (SMILES): CN(C)Cc1cn(C)c2cccc(O)c12
InChIKey: QOWUCENJFGRMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 204.27, ALogP 1.95, HBA 3, HBD 1, PSA 28.4, QED 0.81
Compound (SMILES): CN(C)CCCc1c[nH]c2cccc(O)c12
InChIKey: IBSZSSDQXMYZOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 218.3, ALogP 2.37, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CC(Cc1c[nH]c2cccc(O)c12)N(C)C
InChIKey: GRWDWEFPYLWISL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition constant against human 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 218.3, ALogP 2.37, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CN(C)CCn1ccc2c(O)cccc21
InChIKey: PKWAUGJGYFZHOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant against rat 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand with the compound (10 uM) dissolved in DMSO
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.91, HBA 3, HBD 1, PSA 28.4, QED 0.83
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@@H](C)O)cc1
InChIKey: AFINAILKDBCXMX-PBHICJAKSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human sphingosine kinase 1 by off chip mobility shift assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.45, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(OC3CCCC3)cc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZVXPZFSXBGLVRJ-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 598.16, ALogP 4.94, HBA 7, HBD 1, PSA 123.68, QED 0.37
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2A receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 3475 nM (pChEMBL 5.460000038146973)
Descriptors: MW 284.25, ALogP 1.74, HBA 3, HBD 3, PSA 85.79, QED 0.73
Compound (SMILES): O=C(N[C@H](CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1)C(=O)O)OCc1ccccc1
InChIKey: KJLOHSGXUVVIEV-MUUNZHRXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Dissociation constant against histamine H1 receptor
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 514.62, ALogP 4.74, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CN(C)CC1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-YAAHMLIESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: HRBNMJMGWWXDLO-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 582.04, ALogP 4.63, HBA 6, HBD 1, PSA 114.45, QED 0.43
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccccc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZXMUKFBIHMZAOK-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.05, ALogP 3.62, HBA 6, HBD 1, PSA 114.45, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc([C@H](C)NS(C)(=O)=O)cc2)c(S(=O)(=O)c2ccccc2F)c1
InChIKey: LVSUJQTXHIJZSG-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 511.62, ALogP 3.41, HBA 6, HBD 1, PSA 114.45, QED 0.52
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: SNIFFRPSZZIDLI-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 565.59, ALogP 4.12, HBA 6, HBD 1, PSA 114.45, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@@H](C)NS(C)(=O)=O)cc2)cc1
InChIKey: NXODIUKWAVUFGF-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 539.65, ALogP 2.98, HBA 8, HBD 1, PSA 132.91, QED 0.44
Compound (SMILES): CC(NS(C)(=O)=O)c1ccc(C(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: RJVNZYLTPFEHFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 545.53, ALogP 4.4, HBA 6, HBD 1, PSA 106.61, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc(C(C)(C)NS(C)(=O)=O)cc2)cc1
InChIKey: YJZFSSJPHRANCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.68, ALogP 3.15, HBA 8, HBD 1, PSA 132.91, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc(CNS(C)(=O)=O)cc2)cc1
InChIKey: XLYRXCZZVVWYNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.63, ALogP 2.42, HBA 8, HBD 1, PSA 132.91, QED 0.45
Compound (SMILES): CC(NS(C)(=O)=O)c1ccc(C(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: SBTZNBAAKOUXPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 512.44, ALogP 4.67, HBA 5, HBD 1, PSA 97.38, QED 0.46
Compound (SMILES): CCCOc1cccnc1Nc1cccc(C)n1
InChIKey: RTXPZBMXKJAKMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 243.31, ALogP 3.32, HBA 4, HBD 1, PSA 47.04, QED 0.87
Compound (SMILES): Cc1cccc(Nc2ncccc2OC(C)C)n1
InChIKey: GQRITWHPIDXXRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 243.31, ALogP 3.32, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2Cc2ccc([C@H](C)NS(C)(=O)=O)cc2)cc1
InChIKey: BKHWVSQJEPPFML-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 489.62, ALogP 3.74, HBA 6, HBD 1, PSA 98.77, QED 0.49
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(Cl)cc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: OZRBEPLINSPIAR-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 498.45, ALogP 5.03, HBA 4, HBD 1, PSA 80.31, QED 0.5
Compound (SMILES): C=C(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)c1ccc([C@H](C)NS(C)(=O)=O)cc1
InChIKey: JAGPXDUARLLHON-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 494.01, ALogP 4.98, HBA 4, HBD 1, PSA 80.31, QED 0.5
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2Nc2ccc(Cl)cc2)cc1
InChIKey: YUHSVLMCHPFREM-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 499.44, ALogP 5.18, HBA 5, HBD 2, PSA 92.34, QED 0.47
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4ccccc4c(=O)n32)C(O)O1
InChIKey: LVJUUYJFOYHIFM-LFVMAQABSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 4583 nM (pChEMBL 5.340000152587891)
Descriptors: MW 329.31, ALogP -0.37, HBA 7, HBD 2, PSA 110.52, QED 0.73
Compound (SMILES): Cc1cccc(Nc2ncccc2OCc2ccccc2)n1
InChIKey: OOQQSPQZOGECBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 291.35, ALogP 4.11, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CSc1cccnc1Nc1cccc(C)n1
InChIKey: JEHPEWPEWAFOKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 231.32, ALogP 3.25, HBA 4, HBD 1, PSA 37.81, QED 0.82
Compound (SMILES): CCNc1cccnc1Nc1cccc(C)n1
InChIKey: DPOZSDIHFQRUEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 228.3, ALogP 2.96, HBA 4, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: KBJSJOIMBDWJON-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 531.55, ALogP 4.76, HBA 5, HBD 1, PSA 89.54, QED 0.42
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(Cc2ccc(C(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: RSYAXRKHKNNYLR-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 515.55, ALogP 4.88, HBA 4, HBD 1, PSA 80.31, QED 0.46
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2Oc2ccc(Cl)cc2)cc1
InChIKey: AWMODIUYXMQQKP-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 500.43, ALogP 5.23, HBA 5, HBD 1, PSA 89.54, QED 0.48
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2Cc2ccc(Cl)cc2)cc1
InChIKey: VAISFBJMJHVWBD-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition constant against Cannabinoid receptor 2
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 498.45, ALogP 5.03, HBA 4, HBD 1, PSA 80.31, QED 0.5
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccccc5)nc-4c(O)n32)C(O)O1
InChIKey: LJBIIMVXITTZEH-JWDIZXQDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.39, ALogP 0.99, HBA 8, HBD 3, PSA 126.57, QED 0.57
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCc3nc4cc(-c5ccccc5Cl)nc-4c(O)n32)C(O)O1
InChIKey: AFVSWIIKNZNPMC-JWDIZXQDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity towards CASP1 using fluorogenic substrates following an incubation for over 30 min at 37 degree C
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.83, ALogP 1.65, HBA 8, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): CCCc1cccnc1Nc1cccc(C)n1
InChIKey: QHRAEPNDGIDYBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 227.31, ALogP 3.48, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): N#CC(CCCN1CCN(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: VPNIQTLKZFUCQM-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430, ALogP 5.75, HBA 3, HBD 0, PSA 30.27, QED 0.48
Compound (SMILES): N#CC(CCCN1CC=C(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: SBTDSQSUVHMWSP-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.99, ALogP 6.72, HBA 2, HBD 0, PSA 27.03, QED 0.42
Compound (SMILES): O=S(=O)(Cc1cccc(Cl)c1F)c1ccc(O)nn1
InChIKey: SUPFWUJUZJBSEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 302.71, ALogP 1.95, HBA 5, HBD 1, PSA 80.15, QED 0.94
Compound (SMILES): O=S(=O)(Cc1cccc(C(F)(F)F)c1F)c1ccc(O)nn1
InChIKey: RGDMVBBLCMCNIE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 336.27, ALogP 2.31, HBA 5, HBD 1, PSA 80.15, QED 0.87
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccccc2)c2ccccc2)CC1
InChIKey: LLQCATMGHGFZSS-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 420, ALogP 6.24, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccccc2)CC1
InChIKey: XWQUNGTZLGEOJE-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 345.87, ALogP 4.09, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1ccc(O)nn1
InChIKey: MKFSHYSDCZFZEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 315.15, ALogP 1.78, HBA 5, HBD 1, PSA 80.15, QED 0.91
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1ccc(O)nn1
InChIKey: JORLLGPOJPMFRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 270.7, ALogP 1.67, HBA 5, HBD 1, PSA 80.15, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc2ccc(Cl)cc2[nH]1
InChIKey: YCAYZFGZUUVLMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 309.73, ALogP 2.15, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc2cccc(Cl)c2[nH]1
InChIKey: VOZMFKBTMUXWCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 309.73, ALogP 2.15, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: XMYBCDHWKUBJDW-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.88, ALogP 4.29, HBA 3, HBD 1, PSA 40.54, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1ccc(O)nn1
InChIKey: MLRLSUWJTAHEKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 270.7, ALogP 1.67, HBA 5, HBD 1, PSA 80.15, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1ccccc1F
InChIKey: AEDNYZQZIZUZTP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 254.24, ALogP 1.15, HBA 5, HBD 1, PSA 80.15, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc2ccc(F)cc2[nH]1
InChIKey: PGWALDLWZWXTRU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.28, ALogP 1.64, HBA 5, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc2cc3c(cc2[nH]1)OCO3
InChIKey: LCVXWZKNHISEPA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 319.3, ALogP 1.23, HBA 7, HBD 2, PSA 114.4, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc2cc(Cl)cc(Cl)c2[nH]1
InChIKey: DVKVFPWCOVZHSI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.18, ALogP 2.8, HBA 5, HBD 2, PSA 95.94, QED 0.75
Compound (SMILES): OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: QOXZWRNEYHCQOU-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.9, ALogP 4.14, HBA 3, HBD 2, PSA 43.7, QED 0.81
Compound (SMILES): COc1ccc(C(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2)cc1
InChIKey: DTTPNSUBWNUHRU-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 450.02, ALogP 6.24, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc(O)nn1
InChIKey: OVAVDZRNJWQJPL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 254.24, ALogP 1.15, HBA 5, HBD 1, PSA 80.15, QED 0.81
Compound (SMILES): O=C(O)CCNC(=O)C(CS)Cc1ccccc1
InChIKey: ZCTDTVUDURCGFX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration against angiotensin I converting enzyme
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 267.35, ALogP 1.37, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: NSPOZVUXYQBLBO-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 454.44, ALogP 6.89, HBA 2, HBD 1, PSA 23.47, QED 0.42
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MOQCAQOBFUPMGV-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 488.89, ALogP 7.54, HBA 2, HBD 1, PSA 23.47, QED 0.37
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(O)nn2)oc2ccccc12
InChIKey: HTJQFBOZQJFYDR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 290.3, ALogP 2.07, HBA 6, HBD 1, PSA 93.29, QED 0.78
Compound (SMILES): Cc1ccccc1C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: YSSUEOYNEQTLNV-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 434.02, ALogP 6.54, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): Cc1cccc(C(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2)c1
InChIKey: XFNLYSXDMPXNNA-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 434.02, ALogP 6.54, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(O)nn2)oc2cc(Cl)ccc12
InChIKey: VTAPFQFGVVPFNM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 324.75, ALogP 2.72, HBA 6, HBD 1, PSA 93.29, QED 0.78
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: LTPMFZAZIBOVMM-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.56, ALogP 5.26, HBA 3, HBD 1, PSA 47.26, QED 0.58
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: KJWMVKZBUSNLLL-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 513, ALogP 6.93, HBA 3, HBD 1, PSA 47.26, QED 0.37
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCC(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: VDRWTCGLKKUENO-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.89, ALogP 7.54, HBA 2, HBD 1, PSA 23.47, QED 0.37
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2C2CCC[C@H](C(=O)O)N2C1=O)[C@H](S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-AJQVQDMVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration against angiotensin I converting enzyme
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(O)nn2)oc2ccc(F)cc12
InChIKey: BVGVSUYAYNIIGE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.29, ALogP 2.21, HBA 6, HBD 1, PSA 93.29, QED 0.78
Compound (SMILES): Cc1c(S(=O)(=O)c2ccc(O)nn2)oc2ccc(C(F)(F)F)cc12
InChIKey: DXMRTFOZJATGPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.3, ALogP 3.09, HBA 6, HBD 1, PSA 93.29, QED 0.76
Compound (SMILES): Cc1ccc2oc(S(=O)(=O)c3ccc(O)nn3)c(C)c2c1
InChIKey: NTJWJLZMOKBOFA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 304.33, ALogP 2.38, HBA 6, HBD 1, PSA 93.29, QED 0.78
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: JAUZNKYWTNLAFX-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 489.46, ALogP 6.02, HBA 3, HBD 1, PSA 47.26, QED 0.44
Compound (SMILES): CCOc1cc(-c2cccnc2)cnc1Nc1cccc(C)n1
InChIKey: MQRMIIQULCIDEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.37, ALogP 3.99, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): CCOc1cc(-c2cncnc2)cnc1Nc1cccc(C)n1
InChIKey: NVGPGPCVXCVTBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.36, ALogP 3.38, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): CCOc1cc(Oc2cccnc2)cnc1Nc1cccc(C)n1
InChIKey: TVMWJBZCHSROEX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 322.37, ALogP 4.11, HBA 6, HBD 1, PSA 69.16, QED 0.74
Compound (SMILES): CCc1c(S(=O)(=O)c2ccc(O)nn2)oc2ccc(Cl)cc12
InChIKey: DDADXEQGUNIKPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 338.77, ALogP 2.98, HBA 6, HBD 1, PSA 93.29, QED 0.79
Compound (SMILES): CC(C)c1c(S(=O)(=O)c2ccc(O)nn2)oc2ccc(Cl)cc12
InChIKey: MVDAJCXOQBRPQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 352.8, ALogP 3.54, HBA 6, HBD 1, PSA 93.29, QED 0.77
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(Cl)c(Cl)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: AEOKEWSIBHLUFL-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 479.45, ALogP 6.57, HBA 3, HBD 1, PSA 47.26, QED 0.42
Compound (SMILES): Cc1ccc(C2(O)CCN(CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YBZPTFKPXHZAER-UHFFFAOYSA-N
Target: G-protein coupled receptor homolog US28 (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P69332
Assay: Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 424.59, ALogP 5.57, HBA 3, HBD 1, PSA 47.26, QED 0.54
Compound (SMILES): CCOc1cc(-c2cnccc2C)cnc1Nc1cccc(C)n1
InChIKey: UNZVWDNHNBIRAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 320.4, ALogP 4.3, HBA 5, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1oc2ccccc2c1-c1ccccc1
InChIKey: YWFVMRGAGDNRMA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.37, ALogP 3.43, HBA 6, HBD 1, PSA 93.29, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1oc2ccccc2c1-c1ccc(F)cc1
InChIKey: GJSIXQDXGNTUSN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 370.36, ALogP 3.57, HBA 6, HBD 1, PSA 93.29, QED 0.59
Compound (SMILES): CCOc1cc(-c2cccnc2C#N)cnc1Nc1cccc(C)n1
InChIKey: TVBMAKDCTVEZHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.38, ALogP 3.86, HBA 6, HBD 1, PSA 83.72, QED 0.76
Compound (SMILES): CCCC(NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIKey: CHOYCXCWKPJXFF-OOWXYQDFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for HCV NS3 protease measured by HCV continuous assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 788.86, ALogP 3.52, HBA 8, HBD 6, PSA 214.89, QED 0.13
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: UJDMVZNZVYSPDQ-HDRUWMPFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for HCV NS3 protease measured by HCV continuous assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 804, ALogP 4.29, HBA 9, HBD 5, PSA 198.1, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: YTYNYIZOPRJABA-AYFFUCQDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for HCV NS3 protease measured by HCV continuous assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 747.89, ALogP 3.03, HBA 8, HBD 6, PSA 209.1, QED 0.18
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)NC)c1ccccc1
InChIKey: CTANHBUSGKDYST-KPMNLTOXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for HCV NS3 protease measured by HCV continuous assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 760.93, ALogP 2.7, HBA 8, HBD 6, PSA 200.9, QED 0.18
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: DMCWXUVMVDDSKC-VBFOVWDISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for HCV NS3 protease measured by HCV continuous assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 774.96, ALogP 3.04, HBA 8, HBD 5, PSA 192.11, QED 0.2
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: KXMNAQGSWUYPOI-VBFOVWDISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for HCV NS3 protease measured by HCV continuous assay
Measurement: Ki > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 789.97, ALogP 3.9, HBA 9, HBD 5, PSA 198.1, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: FSRAVOGUDARYMI-MXVDRPPCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity for HCV NS3 protease measured by HCV continuous assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 733.86, ALogP 2.64, HBA 8, HBD 6, PSA 209.1, QED 0.18
Compound (SMILES): NC1(C(=O)O)CC2ON=C(C(=O)O)C2C1
InChIKey: NTVFQKSMRLANLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Binding affinity for mGluR1 receptor expressed in CHO cells
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 214.18, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54