lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1C2CCCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIKey: IHJLXXORUPZHKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 1.97, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cl.O=C1C2CCSN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: RZLYQXXQANBSJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.49, ALogP 2.43, HBA 5, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cl.O=C1C2CSCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: HMCSAXHALXARAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 375.49, ALogP 2.09, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: GREKBCSYJOUNLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 334.44, ALogP 2.45, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCNCC1CCc2ccccc2O1
InChIKey: RQYBASXMSRKLCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 343.43, ALogP 1.79, HBA 4, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIKey: YMIWBGLSLDTUBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.48, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIKey: ZCTPFUGDUAZLMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.51, ALogP 2.96, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCCCCCNCC1CCc2ccccc2O1
InChIKey: MDTMMOSYMIBHOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 413.56, ALogP 3.74, HBA 4, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1C/C=C/CNCC1CCc2ccccc2O1
InChIKey: FGKQOVYQBDNUIY-BJILWQEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 1.95, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1C/C=C\CNCC1CCc2ccccc2O1
InChIKey: FGKQOVYQBDNUIY-LNKPDPKZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 355.44, ALogP 1.95, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CC#CCNCC1CCc2ccccc2O1
InChIKey: SHHZYEAVMPGAEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 1.4, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1Cc1ccc(CNCC2CCc3ccccc3O2)cc1
InChIKey: NVKVSOZHPOKAOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1Cc1cccc(CNCC2CCc3ccccc3O2)c1
InChIKey: RGEBESHEYBWJCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.5, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIKey: VNGMRVUHEZPTFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 348.47, ALogP 2.84, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCCNCC1CCc2ccccc2O1
InChIKey: ZQFYAHGRZCKOAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.5, ALogP 3.23, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cl.O=C1CSC(=O)N1CCCCCCCCNCC1CCc2ccccc2O1
InChIKey: DDVVFHDKVIBSFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 390.55, ALogP 4.01, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: YGYBFMRFXNDIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 400.5, ALogP 2.59, HBA 5, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: OSVVTVLREDJKKV-WGSAOQKQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.54, ALogP 4.3, HBA 6, HBD 2, PSA 81.71, QED 0.59
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: ACBPZQONZQVIAJ-RWXRFDSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 465.51, ALogP 2.21, HBA 9, HBD 3, PSA 127.72, QED 0.5
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1
InChIKey: NXOSGVGDRMPYMU-CKQQTVSASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.52, ALogP 2.81, HBA 8, HBD 3, PSA 114.83, QED 0.51
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cnc5c(c4)OCCO5)CC3)c2n1
InChIKey: WOGGPRMRZBMKOI-ONEIWYMKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 465.51, ALogP 2.21, HBA 9, HBD 3, PSA 127.72, QED 0.5
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3nc4ccccc4s3)NC2=O)cc(OC)c1O
InChIKey: WTYRLPROOFMPEA-DHDCSXOGSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 413.48, ALogP 3.91, HBA 8, HBD 2, PSA 93.04, QED 0.63
Compound (SMILES): COc1cc(/C=C2\S/C(=N/c3nsc4ccccc34)NC2=O)cc(OC)c1O
InChIKey: SGLGAILDRBIJLX-DHDCSXOGSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX type 1 pre-incubated for 4 mins at 7x10'-7 w/v concentration assessed as inhibition of sodium linoleate to 13-hydroperoxylinoleic acid
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 3.91, HBA 8, HBD 2, PSA 93.04, QED 0.63
Compound (SMILES): CCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: ZAMFNOSPEBEBCS-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.52, ALogP 4.59, HBA 9, HBD 0, PSA 74.08, QED 0.46
Compound (SMILES): COC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: PGQRLASYDZWJHH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.52, ALogP 3.61, HBA 9, HBD 0, PSA 74.08, QED 0.48
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: SPKCYOPXMPDDFL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 427.55, ALogP 4, HBA 9, HBD 0, PSA 74.08, QED 0.45
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: JKQMKEDGPRUGJG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.58, ALogP 4.38, HBA 9, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: HSVLOSXBIMNNRP-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 455.6, ALogP 4.77, HBA 9, HBD 0, PSA 74.08, QED 0.41
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: WEGUJSFAXMHLLX-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.58, ALogP 4.38, HBA 9, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: IOVPOJAPYJNYDI-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 441.58, ALogP 4.39, HBA 9, HBD 0, PSA 74.08, QED 0.42
Compound (SMILES): CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: WUJMFFPFDUJYOK-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 441.58, ALogP 4.39, HBA 9, HBD 0, PSA 74.08, QED 0.42
Compound (SMILES): CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: QSSIINIVJRYOOE-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 455.6, ALogP 4.78, HBA 9, HBD 0, PSA 74.08, QED 0.29
Compound (SMILES): C#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1
InChIKey: CBQGXCITVOLDPX-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 379.51, ALogP 4.07, HBA 7, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): CCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1
InChIKey: KVVNFZJKTXKUQZ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.98, ALogP 5.1, HBA 9, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1
InChIKey: KNNSGOCGDRCXOF-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 444, ALogP 4.51, HBA 9, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1
InChIKey: AZYMNFQRMDUUEI-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 458.03, ALogP 4.9, HBA 9, HBD 0, PSA 74.08, QED 0.4
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1
InChIKey: SETMQMRQVVFVNA-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 472.06, ALogP 5.29, HBA 9, HBD 0, PSA 74.08, QED 0.37
Compound (SMILES): CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1
InChIKey: MLJGGCXPCLVPBK-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 458.03, ALogP 4.9, HBA 9, HBD 0, PSA 74.08, QED 0.39
Compound (SMILES): CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1
InChIKey: HCRVSYBCHXYJMG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 472.06, ALogP 5.29, HBA 9, HBD 0, PSA 74.08, QED 0.26
Compound (SMILES): C#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1
InChIKey: BRCGUVCPECBSHY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 395.96, ALogP 4.58, HBA 7, HBD 0, PSA 47.78, QED 0.48
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Br)cc2s1
InChIKey: SROSOHFQTSPROT-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 488.45, ALogP 4.62, HBA 9, HBD 0, PSA 74.08, QED 0.39
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Br)cc2s1
InChIKey: WSRSNSOPVQMMHH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 516.51, ALogP 5.4, HBA 9, HBD 0, PSA 74.08, QED 0.33
Compound (SMILES): CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Br)cc2s1
InChIKey: ROMLUQARNLVOKP-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 502.48, ALogP 5.01, HBA 9, HBD 0, PSA 74.08, QED 0.35
Compound (SMILES): C#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Br)cc2s1
InChIKey: LJRPVKPDSHEPMA-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 440.41, ALogP 4.69, HBA 7, HBD 0, PSA 47.78, QED 0.44
Compound (SMILES): CCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: UDIZIJFZESXMLQ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.45, ALogP 4.12, HBA 9, HBD 0, PSA 87.22, QED 0.49
Compound (SMILES): COC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: JIRSUNIMILJIAQ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.45, ALogP 3.14, HBA 9, HBD 0, PSA 87.22, QED 0.49
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: LVNFQRWCWIFONB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.48, ALogP 3.53, HBA 9, HBD 0, PSA 87.22, QED 0.47
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: ZHIVDQYDASYUSL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.51, ALogP 3.92, HBA 9, HBD 0, PSA 87.22, QED 0.45
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: HBHSJFGBSKLWDC-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 439.53, ALogP 4.31, HBA 9, HBD 0, PSA 87.22, QED 0.43
Compound (SMILES): CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: WFVAEJDAGDCQRS-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.51, ALogP 3.92, HBA 9, HBD 0, PSA 87.22, QED 0.45
Compound (SMILES): CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: UQUBRRBDNGDTLU-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.51, ALogP 3.92, HBA 9, HBD 0, PSA 87.22, QED 0.44
Compound (SMILES): COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: HVWFFJFLJLATFZ-WKILWMFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 449.51, ALogP 3.09, HBA 8, HBD 2, PSA 107.49, QED 0.59
Compound (SMILES): Cc1ccc2cccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIKey: PGOCOUCDFIYOBE-HMRCJKRNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell patch clamp assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.52, ALogP 3.11, HBA 7, HBD 3, PSA 105.6, QED 0.55
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: TYLNNGCQIRIJKC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 579.49, ALogP 7.09, HBA 4, HBD 1, PSA 48.47, QED 0.29
Compound (SMILES): COc1ccc(N(Cc2ccccc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIKey: VKIFWYHMRZAMEW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.52, ALogP 6.08, HBA 5, HBD 1, PSA 57.7, QED 0.34
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: OPMZGJWNLYVXKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 595.49, ALogP 6.97, HBA 5, HBD 1, PSA 57.7, QED 0.27
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(C#N)cc2)CC1
InChIKey: DHSQGXFCXJFINF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.51, ALogP 5.94, HBA 5, HBD 1, PSA 72.26, QED 0.37
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccccc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIKey: LRBNIEPMSKOVLH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 569.53, ALogP 5.85, HBA 6, HBD 1, PSA 74.77, QED 0.31
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(C(=O)N(C)C)cc2)CC1
InChIKey: QGSQJIGPZSEBPB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 582.58, ALogP 5.77, HBA 5, HBD 1, PSA 68.78, QED 0.33
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2ccccc2)c2ccc(Oc3ccc(C(=O)O)cc3)cc2)CC1
InChIKey: GAZVPCRVUAJMJO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 647.6, ALogP 7.56, HBA 6, HBD 2, PSA 95, QED 0.16
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(Cl)c2)c2ccc(Br)cc2)CC1
InChIKey: WOERJSXSTHFFHD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 624.84, ALogP 7.48, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): COc1cccc(CN(c2ccc(Br)cc2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)c1
InChIKey: WKCUCNKLVWTUOU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 620.42, ALogP 6.84, HBA 5, HBD 1, PSA 57.7, QED 0.27
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(Br)cc2)CC1
InChIKey: WILHJQAUYUNIPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 615.4, ALogP 6.7, HBA 5, HBD 1, PSA 72.26, QED 0.29
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: IJASZWIFKOZCKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 604.5, ALogP 6.96, HBA 5, HBD 1, PSA 72.26, QED 0.29
Compound (SMILES): COc1ccc(N(Cc2cccc(C#N)c2)C2CCN(C(C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1
InChIKey: GCAGZWHOGGISNK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.53, ALogP 5.95, HBA 6, HBD 1, PSA 81.49, QED 0.33
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: PFIYLUUFBZQAIC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 620.5, ALogP 6.84, HBA 6, HBD 1, PSA 81.49, QED 0.27
Compound (SMILES): CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(C#N)cc2)CC1
InChIKey: HHXWJTVWFOGNJU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 561.52, ALogP 5.81, HBA 6, HBD 1, PSA 96.05, QED 0.35
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1
InChIKey: VZZNMMJHZKXMCT-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 516.69, ALogP 4.49, HBA 7, HBD 1, PSA 83.48, QED 0.43
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cncc3C)CC2)cc1
InChIKey: SQMJTDOREUOTKP-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.7, ALogP 5.09, HBA 6, HBD 1, PSA 70.59, QED 0.41
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)ccnc3C)CC2)cc1
InChIKey: IXBZZSQVMDZPGS-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 515.7, ALogP 5.09, HBA 6, HBD 1, PSA 70.59, QED 0.41
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)ccnc3Cl)CC2)cc1
InChIKey: UOVPZXZQCJPQGB-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 536.12, ALogP 5.44, HBA 6, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3cnc(Cl)cc3C)CC2)cc1
InChIKey: KONUPWFAXUVZPY-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 536.12, ALogP 5.44, HBA 6, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIKey: LRCYIGFALPKLCL-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 550.15, ALogP 5.74, HBA 6, HBD 1, PSA 70.59, QED 0.32
Compound (SMILES): COc1ccc(N(Cc2cccnc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIKey: FGTHTYXSQHJSPI-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 536.12, ALogP 5.44, HBA 6, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIKey: LRCYIGFALPKLCL-QHCPKHFHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 550.15, ALogP 5.74, HBA 6, HBD 1, PSA 70.59, QED 0.32
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1
InChIKey: WZYVHJNBQODMTN-HSZRJFAPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 533.69, ALogP 5.23, HBA 6, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): COc1ccc(N(Cc2cccnc2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1
InChIKey: XFEUIXITSNYRKY-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 519.67, ALogP 4.92, HBA 6, HBD 1, PSA 70.59, QED 0.38
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
InChIKey: UFQLEBFCVYAKJZ-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 540.71, ALogP 4.96, HBA 7, HBD 1, PSA 94.38, QED 0.39
Compound (SMILES): COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C(=O)NC(C)C)nc3C)CC2)cc1
InChIKey: MHRDZBYZHQYFBK-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 600.81, ALogP 5.23, HBA 7, HBD 2, PSA 99.69, QED 0.29
Compound (SMILES): COCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1
InChIKey: XREHSIWRPQXZMA-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 594.2, ALogP 5.76, HBA 7, HBD 1, PSA 79.82, QED 0.2
Compound (SMILES): COCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
InChIKey: RPCDXSLPDDMLJW-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 584.77, ALogP 4.98, HBA 8, HBD 1, PSA 103.61, QED 0.28
Compound (SMILES): COCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1
InChIKey: DBIYOXJHYGPARD-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 577.75, ALogP 5.25, HBA 7, HBD 1, PSA 79.82, QED 0.22
Compound (SMILES): Cc1ccncc1CN(c1ccc([S+](C)[O-])cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)ncnc2C)CC1
InChIKey: CXDATJCGJCBTES-DJHKVZLPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 548.76, ALogP 4.21, HBA 7, HBD 1, PSA 97.31, QED 0.38
Compound (SMILES): Cc1ccncc1CN(c1ccc(OCC(N)=O)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1
InChIKey: QAPQEEFWZKTNFJ-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 583.74, ALogP 3.82, HBA 8, HBD 2, PSA 137.47, QED 0.33
Compound (SMILES): Cc1ccncc1CN(c1ccccc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1
InChIKey: DYJCSLZMCKQHEK-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 assessed as inhibition of HIV1 gp120-induced cell-cell fusion between human HeLa P4/R5 cells and CHO-tat10 cells expressing HIV-1JRFL viral envolop protein after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.69, ALogP 4.95, HBA 6, HBD 1, PSA 85.15, QED 0.44
Compound (SMILES): CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: PGSWAJPRAOTATG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 425.51, ALogP 3.92, HBA 9, HBD 0, PSA 87.22, QED 0.44
Compound (SMILES): CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: IVJITFLZWWSRAH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.53, ALogP 4.31, HBA 9, HBD 0, PSA 87.22, QED 0.31
Compound (SMILES): C#CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1
InChIKey: RCMSNLZSOKIMRL-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.44, ALogP 3.6, HBA 7, HBD 0, PSA 60.92, QED 0.53
Compound (SMILES): CCOC(=O)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: KKBLLOYWQIAELP-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.91, ALogP 4.63, HBA 9, HBD 0, PSA 87.22, QED 0.46
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: LKHVEXIJPANGJG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 427.94, ALogP 4.04, HBA 9, HBD 0, PSA 87.22, QED 0.45
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: QUKUVQDICLTNQE-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 441.96, ALogP 4.43, HBA 9, HBD 0, PSA 87.22, QED 0.43
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: ZUCYQKGRWLQZFV-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 455.99, ALogP 4.82, HBA 9, HBD 0, PSA 87.22, QED 0.4
Compound (SMILES): CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: HGLVPHILIRYFQS-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.96, ALogP 4.43, HBA 9, HBD 0, PSA 87.22, QED 0.41
Compound (SMILES): CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: HHTITQOCSFIBQP-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 455.99, ALogP 4.82, HBA 9, HBD 0, PSA 87.22, QED 0.29
Compound (SMILES): C#CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1
InChIKey: RASWNBYQBOTPTJ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 379.89, ALogP 4.11, HBA 7, HBD 0, PSA 60.92, QED 0.51
Compound (SMILES): CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: GXPKMCQNXYDPIF-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.39, ALogP 4.15, HBA 9, HBD 0, PSA 87.22, QED 0.41
Compound (SMILES): CCOC(=O)C(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: ZETWLEAFCSFIFI-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 486.41, ALogP 4.54, HBA 9, HBD 0, PSA 87.22, QED 0.39
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: VUDKZGFHKMIZHB-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of human PPO by capillary electrophoresis method
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.44, ALogP 4.93, HBA 9, HBD 0, PSA 87.22, QED 0.36
Compound (SMILES): CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1
InChIKey: UDOOQRHNFSKNSR-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) recombinant protoporphyrinogen oxidase expressed in Escherichia coli JM109 assessed as oxidation of protoporphyrinogen IX substrate by UV-visible spectrophotometry
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 486.41, ALogP 4.54, HBA 9, HBD 0, PSA 87.22, QED 0.37