lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CC2COC(c3ccccc3)(c3ccccc3)O2)CC1.O=C(O)C(=O)O
InChIKey: RSSNMZIACDGNCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2CCC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: NAPWALZTNSJDEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.5, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: KLARVYJBBKSBKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 403.52, ALogP 4.79, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)O2)CC1.O=C(O)C(=O)O
InChIKey: DHKGWHVLDBGHID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 428.58, ALogP 4.94, HBA 4, HBD 0, PSA 24.94, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C1C(CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: CFZKQWGVQRAOPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 385.51, ALogP 4.62, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)C1=O.O=C(O)C(=O)O
InChIKey: FBIXRCIDRBFTIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 415.53, ALogP 4.63, HBA 4, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1.O=C(O)C(=O)O
InChIKey: APRDDCAAWFCTQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 440.59, ALogP 4.78, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.O[C@@H]1[C@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: VYYYSJHLVDYGHH-XSHMPXIGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O[C@@H]1[C@@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIKey: VYYYSJHLVDYGHH-UPWLLONGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 387.52, ALogP 4.41, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): COc1ccccc1OCCNC[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@@H]1O.O=C(O)C(=O)O
InChIKey: HWGQQBMGHLWCIW-JEHHVLJISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 417.55, ALogP 4.42, HBA 4, HBD 2, PSA 50.72, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@H]2O)CC1.O=C(O)C(=O)O
InChIKey: PZKOLFCLELHKMC-OIVRKFCVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 442.6, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)[C@@H]2O)CC1.O=C(O)C(=O)O
InChIKey: PZKOLFCLELHKMC-UIWKITTESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in HeLa cells after 30 mins by liquid scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 442.6, ALogP 4.57, HBA 4, HBD 1, PSA 35.94, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1
InChIKey: XWVDODMZYGXNEU-SXGWCWSVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylcholine iodide substrate by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: MKUCYQPSROSPGD-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.5, ALogP 4.65, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12
InChIKey: AJTBUWMKUOLMNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 267.24, ALogP 2.84, HBA 4, HBD 3, PSA 86.46, QED 0.43
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: RWBHUSIDRJJGGU-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: QDKRCZLVZABFFP-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.9, ALogP 5.51, HBA 8, HBD 1, PSA 108.72, QED 0.28
Compound (SMILES): OC(CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2)c1ccccc1
InChIKey: VUFNUKBMMACISY-YIQUMBJJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 439.6, ALogP 5.62, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1cccc(C(O)CN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)c1
InChIKey: YBHBANDUUNYIEK-WBFMPTLQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 455.6, ALogP 5.33, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-ITGUQSILSA-N
Target: Soluble acetylcholine receptor (SINGLE PROTEIN), Aplysia californica
UniProt: Q8WSF8
Assay: Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding protein expressed using baculoviral system after 1.5 hrs by scintillation counting
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-WDNDVIMCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to Dopamine transporter in rat striatal membranes.
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-AERCQKQUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-WKCHPHFGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: SKNRIMBFFBIGKY-SZJSPXDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 350.48, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1ccccc1)c1ccccc1
InChIKey: CAELFFAMXVUOKR-LUQWZTMUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): C[N+]1(CC(O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: UOBMQJGLFUHOEX-ZPIFYHBTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 366.48, ALogP 3.72, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1
InChIKey: HNKCQIBPNBWSJP-QHGOKARQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 3.28, HBA 5, HBD 2, PSA 70, QED 0.79
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-DXEPCULOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: FOJNEKOFXMOJEI-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.47, ALogP 4.49, HBA 9, HBD 1, PSA 117.59, QED 0.34
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4cc(C(F)(F)F)ccc43)noc2c1
InChIKey: FEORCGDJSCLLMT-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.91, ALogP 5.14, HBA 9, HBD 1, PSA 117.59, QED 0.3
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4ccc(Cl)c(O[C@H](C)C(=O)O)c4)c4ccccc43)noc2c1
InChIKey: TVJLRPRXHKJIFM-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1
InChIKey: FOYKYLQAKICGEN-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.47, ALogP 3.47, HBA 9, HBD 1, PSA 117.59, QED 0.41
Compound (SMILES): C[C@]1(c2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccccc43)c2)OC(=O)NC1=O
InChIKey: GYOWFRRPKLKMDS-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.89, ALogP 4.12, HBA 8, HBD 1, PSA 108.36, QED 0.41
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: MHWFCZPGHYGQMR-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.9, ALogP 4.5, HBA 8, HBD 1, PSA 108.72, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(=O)n(Cc4cc([C@@]5(C)OC(=O)NC5=O)ccc4Cl)c4ccccc43)noc2c1
InChIKey: VCGPMOWAJJLSHO-AREMUKBSSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.91, ALogP 4.13, HBA 9, HBD 1, PSA 117.59, QED 0.37
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: MCZWBSFGGNTCLH-QHCPKHFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: MVZGYPSXNDCANY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1 (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.89, ALogP 5.87, HBA 5, HBD 2, PSA 76.14, QED 0.35
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-XGFUSURGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1
InChIKey: NNGQTBXHBXQGOX-KXTWHKPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): C[C@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)Cc2ccccc2CCN1C
InChIKey: WQPRXYGVHKQNOH-OAHLLOKOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1C(=O)O
InChIKey: NUVPQYAINAPNNB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.24, HBA 2, HBD 2, PSA 56.33, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@@H]1CO
InChIKey: YGTOBHZRTULFTF-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@H]1CO
InChIKey: YGTOBHZRTULFTF-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 4861 nM (pChEMBL 5.309999942779541)
Descriptors: MW 320.44, ALogP 3.15, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): Cl.O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: KJCZEQDDQOXQPA-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.38, ALogP 2.5, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: AMVHLZHQGUPEPO-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 373.47, ALogP 3.14, HBA 5, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: YNQPROHMYGZTJZ-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 351.37, ALogP 2.64, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of LTK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: Inhibition of LTK
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cc(F)cc(F)c3)cc21
InChIKey: JJCBUVHDWHZUID-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cc(F)cc(F)c3)ccc21
InChIKey: SYRXHQFSPNRAIY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)cc21
InChIKey: NRXPAGSYBBHCEW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: XWODTYJWLAAROK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: YQAXDHLSWUXESO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): Cc1ccc2c(=O)[nH]cnc2c1
InChIKey: APPHSAIPZPYEGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCC(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: YPCRAWCMULBAMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.63, ALogP 1.78, HBA 10, HBD 1, PSA 127.43, QED 0.57
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: NCJBYKFTXJNIDL-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.83, ALogP 3.15, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1cccc(Cl)c1Cl
InChIKey: QFKFWVFVZSODOD-NXCSSKFKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.28, ALogP 3.66, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccccc2c1
InChIKey: JLSXIJHDKCHJSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: SMXXXLGQCNKWRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ncccc2c1
InChIKey: XNSALGTWJGHAFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2cccnc12
InChIKey: YYLYPOWTIFFVDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: PQSOXHVNKAAMLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ncccc2c1
InChIKey: UZSSSWLPDKFKAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2cccnc2c1
InChIKey: FVVNYMXJFRPWJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12
InChIKey: ZJCIDSKJOSUSGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: QSJQZOLYLRFYTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 473.04, ALogP 4.16, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2ccccc12
InChIKey: SREBUNVCUQHAKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 458.03, ALogP 4.37, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: WTIHYOBUVMXHGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.03, ALogP 4.37, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cl.O=S(=O)(c1cnc2ccccc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: QIXBEGLTICIIGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 485.05, ALogP 4.11, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1ccc2cccnc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: YEPUYILWQGJZFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 485.05, ALogP 4.11, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1cnc2ccccc2c1)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WFKBOCAEHOSSPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: FUMFBOOKIXYDBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT form human cloned 5HT7 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: PQAYCXMQTUEDRD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of wild-type CFTR (unknown origin) expressed in FRT cells assessed as chloride transport by measuring membrane potential in presence of forskolin
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 439.56, ALogP 5.67, HBA 2, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3cc(F)ccc3c2CC(=O)O)c1
InChIKey: SZQLJRUPQGEKLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-induced human whole blood after 24 hrs by RIA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 312.3, ALogP 2.87, HBA 3, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): COc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1
InChIKey: BVLDTQOJHAZUMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-induced human whole blood after 24 hrs by RIA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.34, ALogP 2.74, HBA 4, HBD 2, PSA 92.28, QED 0.7
Compound (SMILES): CCc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1
InChIKey: FTJUWQKJMWEILQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-induced human whole blood after 24 hrs by RIA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.36, ALogP 3.29, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIKey: XAVZMVCQMPSHMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-induced human whole blood after 24 hrs by RIA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.31, ALogP 3.63, HBA 4, HBD 2, PSA 92.28, QED 0.66
Compound (SMILES): CCc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIKey: JXSPPEWQPDAQFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-induced human whole blood after 24 hrs by RIA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.33, ALogP 3.88, HBA 4, HBD 2, PSA 92.28, QED 0.62
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)O)c1
InChIKey: XXXVGINRZSHYHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-induced human whole blood after 24 hrs by RIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.75, ALogP 3.52, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(F)cc3c2CC(=O)O)c1
InChIKey: DNIKRHXQZCTYOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-induced human whole blood after 24 hrs by RIA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.3, ALogP 2.87, HBA 3, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1
InChIKey: SCECXPYERIUNDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2-mediated PGE2 production in LPS-induced human whole blood after 24 hrs by RIA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.34, ALogP 2.74, HBA 4, HBD 2, PSA 92.28, QED 0.7
Compound (SMILES): OCCc1ccc(O)c(O)c1
InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 154.16, ALogP 0.63, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: YACBGDSMMTUWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nAChR in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 2.78, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIKey: WUJHMDPPANTBTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human recombinant alpha3beta4 nAChR in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 2.94, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-MGPQQGTHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: YEBFCGFMUQJOCV-QEJZJMRPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 489.5, ALogP 3.67, HBA 8, HBD 3, PSA 105.99, QED 0.49
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1
InChIKey: YIEVWZCZMDYKQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of 3H-CP55,940 tracer binding to human CB1 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.71, ALogP 5.89, HBA 7, HBD 0, PSA 77.32, QED 0.27
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2
InChIKey: ATFPKCCWKBNASV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain tissue
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 391.56, ALogP 4.47, HBA 3, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: SXCZVZBSIYFIES-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse SCD1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell based voltage clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3Br)no2)n1
InChIKey: PDACCUWRIROUSQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.2, ALogP 2.16, HBA 9, HBD 1, PSA 125.39, QED 0.5
Compound (SMILES): Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WUCQGGOGHZRELS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)cc1
InChIKey: FRMHHBSZEGRPOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.36, ALogP 3.23, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1CCC(=O)CC(O)CCCCCCc1ccccc1
InChIKey: IMKOOPCSBVGNSE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 410.6, ALogP 6.27, HBA 3, HBD 2, PSA 57.53, QED 0.38
Compound (SMILES): O=C(/C=C/CCCCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: DBGSDNPEMVBHRR-UKTHLTGXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 336.48, ALogP 5.64, HBA 2, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): O=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: JORNXOKVRJXWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=c1ccc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)n[nH]1
InChIKey: IAUVZRBJEZBOFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)NCCN)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UXUFTKZYJYGMGO-CMCWBKRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 541.61, ALogP -1.17, HBA 12, HBD 7, PSA 215.56, QED 0.14
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1
InChIKey: HCSMRSHIIKPNAK-LSAVBLLPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at GST-tagged BIR3 domain of XIAP using AbuRPFK-5FAM after 20 mins by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 454.66, ALogP 2.82, HBA 4, HBD 2, PSA 64.68, QED 0.63