lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: DAZYOSCHEYMKCE-NRFANRHFSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.28, ALogP 3.24, HBA 4, HBD 1, PSA 98.23, QED 0.52
Compound (SMILES): CCCN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: SSOKTSVCXCLLOM-QFIPXVFZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.31, ALogP 3.63, HBA 4, HBD 1, PSA 98.23, QED 0.49
Compound (SMILES): CC(C)c1nc(CN2C(=O)N(C)C3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cs1
InChIKey: SSWSWLJMNUUFRE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 462.92, ALogP 2.64, HBA 6, HBD 1, PSA 111.12, QED 0.54
Compound (SMILES): CN1C(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)C12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: WMAXVBKMLAKWKZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 555.98, ALogP 3.91, HBA 6, HBD 1, PSA 116.05, QED 0.28
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN1C(=O)N(C)C2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: RMADDVYTNGVQCK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.89, ALogP 3.02, HBA 6, HBD 1, PSA 124.26, QED 0.43
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)OCCF)nc2)cc1
InChIKey: LOXWLVWYZYVWFE-GGWOSOGESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1083.3
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCNC(=O)CN(CC(=O)NCCOCCOCCOCCOc3ccc(/C=C/c4ccc(NC)cc4)cn3)C(=O)COCCOCCOCCF)nc2)cc1
InChIKey: YQRMVEKWQTWJIM-GGWOSOGESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1092.27
Compound (SMILES): CNc1ccc(/C=C/c2ccc(OCCOCCOCCOCCn3cc(COCC(COCCOCCOCCF)(COCc4cn(CCOCCOCCOCCOc5ccc(/C=C/c6ccc(NC)cc6)cn5)nn4)COCc4cn(CCOCCOCCOCCOc5ccc(/C=C/c6ccc(NC)cc6)cn5)nn4)nn3)nc2)cc1
InChIKey: ZTTIIQCQMIULAR-OTWDQPKHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1666.96
Compound (SMILES): CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCOCCOCC(COCCOCCOCCOCCOc3ccc(/C=C/c4ccc(N(C)C(=O)OC(C)(C)C)cc4)cn3)OCCF)nc2)cc1
InChIKey: RISYDOZEHGHBSH-WGDLNXRISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease patient brain homogenates after 1 hr
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1107.32
Compound (SMILES): C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2CC1
InChIKey: DOMMRWACTLYMQL-CTODVFKMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in Chinese hamster ovary cells at -70 mV holding potential by patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 2.92, HBA 4, HBD 0, PSA 42.07, QED 0.45
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: RWCRUAMCCAXWCZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 388.53, ALogP 3.78, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: VAYFGQOETGYPTK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.98, ALogP 4.43, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Br)c1
InChIKey: CMVSANPCYWKXDN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 467.43, ALogP 4.54, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(Cc1ccccn1)CC2
InChIKey: MWBXOAORFUZOAW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.52, ALogP 4.84, HBA 4, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): Cn1cnnc1CN1CCC2(CC1)C(=O)N(c1cnc3ccccc3c1)c1ccccc12
InChIKey: XAVXRMMYQLWKCY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.51, ALogP 3.58, HBA 6, HBD 0, PSA 67.15, QED 0.5
Compound (SMILES): O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(Cc1ncon1)CC2
InChIKey: JRFFZAUCHQRVNJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.47, ALogP 3.83, HBA 6, HBD 0, PSA 75.36, QED 0.51
Compound (SMILES): O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(Cc1ncccn1)CC2
InChIKey: HDWUBAHHZGASTF-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.5, ALogP 4.24, HBA 5, HBD 0, PSA 62.22, QED 0.5
Compound (SMILES): O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(Cc1cnccn1)CC2
InChIKey: VPYJFTGSBOEDQH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.5, ALogP 4.24, HBA 5, HBD 0, PSA 62.22, QED 0.5
Compound (SMILES): O=C1N(c2cnc3ccccc3c2)c2ccccc2C12CCN(Cc1cccnn1)CC2
InChIKey: INPWWKFMSKGNEX-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.5, ALogP 4.24, HBA 5, HBD 0, PSA 62.22, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: PEWSRKLYJFUTRV-QMWPFBOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 326.29, ALogP -1.7, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UQERKZWKUCVXID-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.47, ALogP -0.18, HBA 10, HBD 5, PSA 160.44, QED 0.34
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: JGZBBSGVGDLNCI-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.48, ALogP -0.6, HBA 11, HBD 6, PSA 186.46, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(Br)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: IGMOGRIYXGJZIA-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.36, ALogP 0.58, HBA 10, HBD 5, PSA 160.44, QED 0.31
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: TXMBOCGCZJDFNZ-ACIRYHQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 658.8, ALogP 3.67, HBA 11, HBD 6, PSA 189.54, QED 0.15
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: TYSDUJZYVHSLHX-ACIRYHQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 674.8, ALogP 3.37, HBA 12, HBD 7, PSA 209.77, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SQCZJYTXAWXOND-RKMGSRDVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 630.8, ALogP 2.47, HBA 13, HBD 6, PSA 189.54, QED 0.12
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: QIMAEJZEQKSMHZ-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 506.54, ALogP 1.96, HBA 9, HBD 4, PSA 134.42, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: LPUCXUCWIQBLNE-KCIBBDPESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 607.72, ALogP 3.48, HBA 10, HBD 5, PSA 146.45, QED 0.14
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(N)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: SXDHYNBQGIKNJB-KCIBBDPESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 622.73, ALogP 3.06, HBA 11, HBD 6, PSA 172.47, QED 0.11
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(Br)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XINQUHWFRVILKN-KCIBBDPESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 686.61, ALogP 4.24, HBA 10, HBD 5, PSA 146.45, QED 0.13
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: AGLLTBWZMRXXOV-FWBSXESASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 839.05, ALogP 7.33, HBA 11, HBD 6, PSA 175.55, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZICUBSLOCNALOA-FWBSXESASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 855.05, ALogP 7.03, HBA 12, HBD 7, PSA 195.78, QED 0.06
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)CCCC[C@H]5CCSS5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: KGGRLFLXKXSBIC-MPBXGEDSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 811.05, ALogP 6.13, HBA 13, HBD 6, PSA 175.55, QED 0.04
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(F)nc32)[C@H](O)[C@@H]1O
InChIKey: UXWYTBDXANDLMB-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.51, ALogP 1.57, HBA 9, HBD 4, PSA 134.42, QED 0.29
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: OPDLTDYIRKUEAX-YHEPOBCMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 2242 nM (pChEMBL 5.650000095367432)
Descriptors: MW 841.03, ALogP 6.64, HBA 12, HBD 7, PSA 195.78, QED 0.07
Compound (SMILES): CC(C)(C)Oc1cccc2nc(N)nc(N)c12
InChIKey: JQHKDYFLRJIBLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.29, ALogP 1.97, HBA 5, HBD 2, PSA 87.05, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)cc1
InChIKey: SEZPPJQWIPWVSJ-FQEVSTJZSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 452.47, ALogP 3.83, HBA 6, HBD 4, PSA 142.79, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)no1)C(=O)O
InChIKey: VPEYPYDQCSKWQR-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 440.43, ALogP 3.96, HBA 5, HBD 4, PSA 133.56, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C(C)C)on2)cc1
InChIKey: CLLXMNRYMXEYEJ-FQEVSTJZSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 436.47, ALogP 4.13, HBA 5, HBD 4, PSA 133.56, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)c1
InChIKey: YLFKLATWFHHYML-FQEVSTJZSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 436.47, ALogP 4.13, HBA 5, HBD 4, PSA 133.56, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)no1)C(=O)O
InChIKey: QRCCVAUNRPNVIE-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 490.44, ALogP 4.84, HBA 5, HBD 4, PSA 133.56, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)no1)C(=O)O
InChIKey: AMLZRFCDMYIMEI-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 490.44, ALogP 4.84, HBA 5, HBD 4, PSA 133.56, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2)no1)C(=O)O
InChIKey: UTXPGRPOSIVTAF-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 458.42, ALogP 4.1, HBA 5, HBD 4, PSA 133.56, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)no1)C(=O)O
InChIKey: MDLMHKPRVOSPGO-IBGZPJMESA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 458.42, ALogP 4.1, HBA 5, HBD 4, PSA 133.56, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)c(C)c1
InChIKey: IUHQSGIVHXHCPK-NRFANRHFSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 450.5, ALogP 4.44, HBA 5, HBD 4, PSA 133.56, QED 0.42
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)c1
InChIKey: CJZPSAUNXCTKFN-FQEVSTJZSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 454.46, ALogP 4.27, HBA 5, HBD 4, PSA 133.56, QED 0.42
Compound (SMILES): Cc1cc(F)ccc1NC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C(C)C)on2)cc1
InChIKey: FQTXNRBZGNGFGI-FQEVSTJZSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.46, ALogP 4.27, HBA 5, HBD 4, PSA 133.56, QED 0.42
Compound (SMILES): Cc1ccc(F)cc1NC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C(C)C)on2)cc1
InChIKey: LMTRXDYVVURSFO-FQEVSTJZSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 454.46, ALogP 4.27, HBA 5, HBD 4, PSA 133.56, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1)C(=O)O
InChIKey: IXSYNFAIGCTLCG-QFIPXVFZSA-N
Target: Chondroitin sulfate N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX6
Assay: Inhibition of human DGAT1 assessed as conversion of [14C]-oleoyl-CoA to [14C]-triglyceride after 10 mins by scintillation counting
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 463.53, ALogP 5.69, HBA 5, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1CN1CCOCC1
InChIKey: YZGMKGBHROIZAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.55, ALogP 4.11, HBA 9, HBD 1, PSA 132.85, QED 0.25
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4cccc(C(=O)N5CCOCC5)c4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: MODPZAAGKCTXOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.51, ALogP 3.74, HBA 8, HBD 1, PSA 140.69, QED 0.29
Compound (SMILES): Nc1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1
InChIKey: UELXVNSQOCVNFH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.41, ALogP 3.85, HBA 7, HBD 2, PSA 137.17, QED 0.28
Compound (SMILES): CN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(Cc6ccc(C(=O)O)cc6[N+](=O)[O-])nn5)cc4)cc3)ccc2c1
InChIKey: KUAFJFYLMCTXAK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.7, ALogP 6.29, HBA 9, HBD 2, PSA 160.56, QED 0.13
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4C(=O)O)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: YJEOSHSLFWMFMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.4, ALogP 3.97, HBA 7, HBD 2, PSA 148.45, QED 0.32
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)c1
InChIKey: TYJNAOJBBUASBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.4, ALogP 3.97, HBA 7, HBD 2, PSA 148.45, QED 0.32
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4cccc(O)c4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: GGLSETAIBBMJEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.39, ALogP 3.97, HBA 7, HBD 2, PSA 131.38, QED 0.36
Compound (SMILES): COc1cc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc(OC)c1OC
InChIKey: VSKQLZAAKXCWLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.47, ALogP 4.29, HBA 9, HBD 1, PSA 138.84, QED 0.27
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: IKSPEUQZRJJPPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 608.96, ALogP 7.52, HBA 7, HBD 1, PSA 120.38, QED 0.14
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4cccs4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: RXCXMNWWCSHXIX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.42, ALogP 4.33, HBA 7, HBD 1, PSA 111.15, QED 0.38
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccc(O)cc4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: RTCKJEAKEJPCOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.39, ALogP 3.97, HBA 7, HBD 2, PSA 131.38, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)O)cc4[N+](=O)[O-])nn3)cc2)cc1
InChIKey: FWCLNCFCXODULY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.4, ALogP 3.97, HBA 7, HBD 2, PSA 148.45, QED 0.32
Compound (SMILES): Nc1cc(C(=O)O)ccc1Cn1cc(-c2ccc(-c3ccccc3COc3cc(C(F)(F)F)ccc3Cl)cc2)nn1
InChIKey: DUVVFBOQWLMGGT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 578.98, ALogP 7.19, HBA 6, HBD 2, PSA 103.26, QED 0.19
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)cc1
InChIKey: QRGDMLKERHOVJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 563.96, ALogP 7.61, HBA 5, HBD 1, PSA 77.24, QED 0.21
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)n2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)cc1
InChIKey: BWMBAFLLRDMYGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophil preincubated for 15 mins before substrate arachidonic acid addition measured after 10 mins by HPLC method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 614, ALogP 6.8, HBA 7, HBD 1, PSA 111.38, QED 0.2
Compound (SMILES): COc1c(Br)cc(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIKey: RBBCOIXYLPMIEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 28170 nM (pChEMBL 4.550000190734863)
Descriptors: MW 682.82, ALogP 7.12, HBA 4, HBD 0, PSA 36.92, QED 0.3
Compound (SMILES): Oc1c(Br)cc(Br)c(Br)c1O
InChIKey: IGIRETJJHMVFCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 11143 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.8, ALogP 3.39, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): COc1cc(Cc2c(OC)c(Br)c(OC)c(Cc3cc(OC)c(OC)c(Br)c3Br)c2OC)c(Br)c(Br)c1OC
InChIKey: SSGKSCGDZLLLIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 57610 nM (pChEMBL 4.239999771118164)
Descriptors: MW 863.03, ALogP 8.74, HBA 7, HBD 0, PSA 64.61, QED 0.19
Compound (SMILES): COc1cc(OC)c(Cc2cc(OC)c(OC)c(Br)c2Br)c(OC)c1Br
InChIKey: FLLBNCATQDNXFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 42260 nM (pChEMBL 4.369999885559082)
Descriptors: MW 555.06, ALogP 5.61, HBA 5, HBD 0, PSA 46.15, QED 0.45
Compound (SMILES): COc1cc(Cc2c(OC)c(Br)c(OC)c(Br)c2OC)c(Br)c(Br)c1OC
InChIKey: GEOLICWGMIJJFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 45740 nM (pChEMBL 4.340000152587891)
Descriptors: MW 633.95, ALogP 6.37, HBA 5, HBD 0, PSA 46.15, QED 0.35
Compound (SMILES): CN1C(=O)N(Cc2csc(-c3ccccc3)n2)C(=O)C12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: ASSMTOZUONKVFM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.93, ALogP 3.18, HBA 6, HBD 1, PSA 111.12, QED 0.43
Compound (SMILES): CN1C(=O)N(Cc2nc3ccccc3s2)C(=O)C12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: ARRFELTXNOKLHD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.89, ALogP 2.67, HBA 6, HBD 1, PSA 111.12, QED 0.46
Compound (SMILES): COc1c(C)cnc(CN2C(=O)N(C)C3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C
InChIKey: QOFGCXLIEBUOCW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.89, ALogP 2.08, HBA 6, HBD 1, PSA 120.35, QED 0.52
Compound (SMILES): CN1C(=O)N(Cc2cc(F)ccc2F)C(=O)C12C(=O)N(CC(=O)O)c1ccc(Cl)cc12
InChIKey: YVLCOFIFKUMSFF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 449.8, ALogP 2.34, HBA 4, HBD 1, PSA 98.23, QED 0.57
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O
InChIKey: UTVMTZSDFPYLRX-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated strand transfer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.41, ALogP 3.2, HBA 5, HBD 2, PSA 96.6, QED 0.37
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(I)c1
InChIKey: DKBNFYVOWNUDOI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 514.43, ALogP 4.38, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIKey: IIRSCYPPTBXNHL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.51, ALogP 4.05, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1F
InChIKey: RTHSFVJJKPPSPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1Cl
InChIKey: ZKYYQUBPGDYWFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.98, ALogP 4.43, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C#N)c1
InChIKey: IDDPHDKRBIBEBB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 413.54, ALogP 3.65, HBA 4, HBD 2, PSA 99.06, QED 0.75
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C(=O)OC(C)(C)C)c1
InChIKey: IUYUXCDTFOJSEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 488.65, ALogP 4.73, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): COC(=O)c1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: ZIRSBBTWQFRBPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 446.57, ALogP 3.56, HBA 5, HBD 2, PSA 101.57, QED 0.63
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(C(=O)NCc2ccccc2)c1
InChIKey: AYDMMERSOASIQO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 521.68, ALogP 4.71, HBA 4, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: JXKITFISSUACPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 572.77, ALogP 4.83, HBA 6, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): Cc1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: YZAWUNKUBAITJY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.56, ALogP 4.08, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: NIKHXVNRHXCTOE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 418.56, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYBAYBPEFHPCRU-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of N-acetyldopamine-induced activity after 5 mins by FLIPR assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-BAUSSPIASA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): CC[C@@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: LEGDVZOKNFCETQ-DHTOPLTISA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.29, ALogP 0.89, HBA 2, HBD 0, PSA 18.46, QED 0.61
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DTPOWOMPSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccccc2)O1.[I-]
InChIKey: RJZHSUUYVXVMCC-DFQHDRSWSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): C[N+](C)(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FYZYNONXSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: BKINEQWDKRMUEM-FSRHSHDFSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.43, ALogP 3.05, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: JHYPVNXUOIYEEE-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): O=C(O)Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1cnc3ccccc3c1)c1ccccc12
InChIKey: DLIJENPGOQXTCQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.53, ALogP 3.73, HBA 6, HBD 1, PSA 91.56, QED 0.48
Compound (SMILES): O=C(O)CN1CCC2(CC1)C(=O)N(c1ccccc1)c1ccccc12
InChIKey: KYZUKYGIXBWSKG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336.39, ALogP 2.78, HBA 3, HBD 1, PSA 60.85, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCCCN(C)S(=O)(=O)NC4=O)cc1
InChIKey: YOLCBIVXUSHZAD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 552.7, ALogP 4.18, HBA 6, HBD 2, PSA 109.74, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCN(C)CCNS(=O)(=O)NC4=O)cc1
InChIKey: YZZRXBQQGYLYBP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 567.71, ALogP 2.99, HBA 7, HBD 3, PSA 121.77, QED 0.45
Compound (SMILES): COc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCCCCN(C)S(=O)(=O)NC4=O)cc1
InChIKey: HWIWROIHPIOYQW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 566.72, ALogP 4.57, HBA 6, HBD 2, PSA 109.74, QED 0.48