lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C
InChIKey: VCHNOCSZCQRIQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.81, ALogP 4.39, HBA 4, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1-c1c(Br)cnn1C
InChIKey: CLAZIASNFJPUOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.15, ALogP 5.81, HBA 4, HBD 2, PSA 68.18, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1-c1c(Br)cnn1C
InChIKey: YMVIRCYNRMVMJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.24, ALogP 4.78, HBA 4, HBD 2, PSA 68.18, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
InChIKey: COSPVUFTLGQDQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.24, ALogP 4.78, HBA 4, HBD 2, PSA 68.18, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Cl)cnn1C
InChIKey: UKZQBKVXASGHBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 392.79, ALogP 4.67, HBA 4, HBD 2, PSA 68.18, QED 0.68
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CBDZLOJIUYHCHO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human alpha1G T-type calcium channel expressed in HEK293 cells assessed as current dependent channel blocking at -110 mV holding potential with pre-pulse at -100 mV for 1 sec prior to test pulse at -40 mV for 50 ms by whole cell patch clamp assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 520.67, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.27
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: POPQMMOUZVBXFY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human alpha1G T-type calcium channel expressed in HEK293 cells assessed as current dependent channel blocking at -110 mV holding potential with pre-pulse at -100 mV for 1 sec prior to test pulse at -40 mV for 50 ms by whole cell patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(C2CCCCC2)cc1
InChIKey: VZHDJLSVEVWQPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 4.35, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): CC(C)Cc1ccc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1
InChIKey: KDFWMEDNCJHMME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 414.45, ALogP 3.5, HBA 4, HBD 1, PSA 76.13, QED 0.75
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1Cl
InChIKey: OAGYFZOVBMHMGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.23, ALogP 3.61, HBA 4, HBD 1, PSA 76.13, QED 0.79
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Br)c1
InChIKey: ZXUGZUFNBZCHCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 471.68, ALogP 3.72, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): Cc1cc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)ccc1Cl
InChIKey: HIEGRUYLQKZYQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.81, ALogP 3.27, HBA 4, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIKey: JZCWPRMKQDJDBN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccccc2)c1=O
InChIKey: JWRMFLBWDBNHOG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by microplate beta scintillation counter
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.47, ALogP 2.62, HBA 7, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): O=C(CCCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)NO
InChIKey: DGORACVWOLFYBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 432.88, ALogP 5, HBA 6, HBD 3, PSA 96.37, QED 0.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: FEOPLVISXFSHGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 506.96, ALogP 5.03, HBA 8, HBD 3, PSA 114.83, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(Cl)cnn1C
InChIKey: YYMVSSUNYFFUMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.79, ALogP 4.67, HBA 4, HBD 2, PSA 68.18, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
InChIKey: LGBYNYFPEYOEJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 537.26, ALogP 6.54, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Cl)cnn1C
InChIKey: GQIUEHHCLZDZIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 492.81, ALogP 6.43, HBA 4, HBD 2, PSA 68.18, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1-c1c(Br)cnn1C
InChIKey: FYBKVSDLSUOGGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 503.71, ALogP 6.17, HBA 4, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(Cl)c2Cl)CC1
InChIKey: UQEYHZANEBZUSS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human alpha1G T-type calcium channel expressed in HEK293 cells assessed as current dependent channel blocking at -110 mV holding potential with pre-pulse at -100 mV for 1 sec prior to test pulse at -40 mV for 50 ms by whole cell patch clamp assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: UAEWMWAZJFGSNI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human alpha1G T-type calcium channel expressed in HEK293 cells assessed as current dependent channel blocking at -110 mV holding potential with pre-pulse at -100 mV for 1 sec prior to test pulse at -40 mV for 50 ms by whole cell patch clamp assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BYYRFINHECQVAV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human alpha1G T-type calcium channel expressed in HEK293 cells assessed as current dependent channel blocking at -110 mV holding potential with pre-pulse at -100 mV for 1 sec prior to test pulse at -40 mV for 50 ms by whole cell patch clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.51, ALogP 7.45, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1cccc2c1CCCC2
InChIKey: AVBLUIHURQRIDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.42, ALogP 2.64, HBA 5, HBD 3, PSA 96.85, QED 0.69
Compound (SMILES): COc1cc(-c2nc(=O)c3c([nH]2)sc2ccc(C)cc23)ccc1OCC(=O)O
InChIKey: ZSHHZCRNJBWKKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.42, ALogP 3.59, HBA 6, HBD 2, PSA 101.51, QED 0.53
Compound (SMILES): COC(=O)C(C)Oc1cccc2sc(C(=N)N)cc12
InChIKey: XQRCKSBCQMSIKE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 278.33, ALogP 2.13, HBA 5, HBD 2, PSA 85.4, QED 0.51
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Br)cc1F
InChIKey: LYTIZLZUJXQGMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.23, ALogP 3.21, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: XNINKDZENPNJEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.81, ALogP 3.35, HBA 4, HBD 1, PSA 76.13, QED 0.75
Compound (SMILES): O=C(NCCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: IDSPRFFWTZLWAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.36, ALogP 3.59, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)CCNC(=O)c2ccc(Cl)cc2)nc1
InChIKey: RMQMGLLPWMBHHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 2.25, HBA 4, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccccn1)c1ccc(Cl)cc1
InChIKey: LTQDCRMWPLCXPI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.79, ALogP 1.94, HBA 4, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: RTNUVYOOKJGYIN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2cccs2)c1=O
InChIKey: BIBLAKNTLNUCAP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by microplate beta scintillation counter
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.5, ALogP 2.68, HBA 8, HBD 0, PSA 61.82, QED 0.53
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2cccs2)c1=O
InChIKey: SHCXDZDXJJTJPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by microplate beta scintillation counter
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 370.43, ALogP 2.21, HBA 8, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2cccs2)c1=O
InChIKey: DMAYTDCOEDIJLM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by microplate beta scintillation counter
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.45, ALogP 2.9, HBA 7, HBD 0, PSA 61.82, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC[S+]([O-])CC)c1=O
InChIKey: RINZBUYGVPLSEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by microplate beta scintillation counter
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 374.47, ALogP 1.73, HBA 6, HBD 1, PSA 95.74, QED 0.64
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCCC(=O)NO
InChIKey: SNGQUXXOIHSAPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 489.94, ALogP 4.96, HBA 7, HBD 4, PSA 125.47, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1SCCCCCCC(=O)NO
InChIKey: IXWWFHBAOSNFBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 478.98, ALogP 5.72, HBA 7, HBD 3, PSA 96.37, QED 0.14
Compound (SMILES): COc1ccc(/C=C2/CN(CCCC(=O)O)C(=O)C2=O)cc1
InChIKey: OINKBONQZUNQFI-XFXZXTDPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase by spin-down assay
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 303.31, ALogP 1.35, HBA 4, HBD 1, PSA 83.91, QED 0.63
Compound (SMILES): O=S(=O)(O)c1cccc(NNc2ccc(Nc3ccccc3)cc2)c1
InChIKey: QGEDDOSZYQFMIT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase by spin-down assay
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 355.42, ALogP 4.12, HBA 5, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c(C)c1
InChIKey: PSEHTODILBVIHC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human alpha1G T-type calcium channel expressed in HEK293 cells assessed as current dependent channel blocking at -110 mV holding potential with pre-pulse at -100 mV for 1 sec prior to test pulse at -40 mV for 50 ms by whole cell patch clamp assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.68, ALogP 6.76, HBA 2, HBD 0, PSA 23.55, QED 0.29
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4c3CCCC4)c[nH]c2n1
InChIKey: NGCFNDVFXUZXPH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.44, ALogP 3.29, HBA 5, HBD 3, PSA 93.61, QED 0.64
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4c(c3)CCCC4)c[nH]c2n1
InChIKey: LFYNHFLJLVEJBL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 325.44, ALogP 3.29, HBA 5, HBD 3, PSA 93.61, QED 0.64
Compound (SMILES): COC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: JZMPKIDYZMZCPR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.4, ALogP 3.48, HBA 5, HBD 2, PSA 85.4, QED 0.42
Compound (SMILES): CN(C)CCNC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ALJLJCWXUSHXHE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 396.52, ALogP 2.98, HBA 5, HBD 3, PSA 91.44, QED 0.4
Compound (SMILES): N=C(N)c1cc2c(OC(C(=O)Nc3ccccc3)c3ccccc3)cccc2s1
InChIKey: MSOTYSLKONXWAT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.49, ALogP 4.94, HBA 4, HBD 3, PSA 88.2, QED 0.32
Compound (SMILES): N=C(N)c1cc2c(OC(C(=O)NCc3ccccc3)c3ccccc3)cccc2s1
InChIKey: RPMUVLQJQRPMOJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 415.52, ALogP 4.62, HBA 4, HBD 3, PSA 88.2, QED 0.3
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](COCc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](OC)C(=O)NC2CC2)c1
InChIKey: QUWWAUCPQVSXGF-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 589.68, ALogP 3.59, HBA 6, HBD 3, PSA 117.2, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](OC)C(=O)NC2CC2)c1
InChIKey: MEKGAXBEGHWXAG-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 575.65, ALogP 3.45, HBA 6, HBD 3, PSA 117.2, QED 0.28
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CLVPITYJTJDRDZ-RJHZLYLPSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 2199.87
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VIJJVWKHRFZAIQ-NCILEWRKSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1797.54
Compound (SMILES): CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MISHFSCPZBLOEW-XWVDMIJFSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 2221.96
Compound (SMILES): CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MUJAPTQNMDMUNI-IBJNBQBESA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1819.63
Compound (SMILES): CCCCc1ccc(CO[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]2O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZAVNYVFLUWJHCC-UDEMFVDUSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1853.64
Compound (SMILES): CCCCCCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: RZWPCUZWCSQXKE-YKNFPKGISA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 2278.07
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WSTPHPRNRQLNIR-YYKRBOBYSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 2365.11
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: NLDMDUMPYYWXRK-ZBDVNBBJSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1962.78
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3cccc4ccccc34)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CMNRQWRXBPFJLL-SNOFFCJJSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2415.17
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCn2cc(-c3cccc4ccccc34)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: NGMJWOOPZTZANE-DJVASKJZSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 2012.84
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCO[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])cccc12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: GRXHMIYBUWDSCS-IICHHVGVSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 2067.93
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HJKHFHZEBNGGKP-DRIXHFKBSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 2294.97
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: XKJAIUKZKOPRMD-UDEMFVDUSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1892.64
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCCCCCn2cc(-c3ccccc3)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: JBGFFECNHNTEDB-SNOFFCJJSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2421.22
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](OCCCCCCCCCCCCn2cc(-c3cccc4ccccc34)nn2)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZYJPBJOSIZWBRW-TWXKLBOZSA-A
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Binding affinity to FGF2 by surface plasmon-based solution affinity assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2471.28
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1
InChIKey: PUQCPIMXFYPCIE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.64, ALogP 6.73, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): COc1cc2ncnc(NCc3ccccc3)c2cc1OCCCCCCC(=O)NO
InChIKey: GWEFXJQVLISMDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 424.5, ALogP 4.09, HBA 7, HBD 3, PSA 105.6, QED 0.23
Compound (SMILES): COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO
InChIKey: CNAYRPIRUOIQNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.49, ALogP 4.22, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1OCCCCCCC(=O)NO
InChIKey: VPPDBLLRRNCUSU-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 4.65, HBA 7, HBD 3, PSA 105.6, QED 0.21
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OCCCCCCC(=O)NO
InChIKey: VPPDBLLRRNCUSU-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 438.53, ALogP 4.65, HBA 7, HBD 3, PSA 105.6, QED 0.21
Compound (SMILES): COc1ccccc1NC(=O)C(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: GDNFCRISLXZPOR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.52, ALogP 4.95, HBA 5, HBD 3, PSA 97.43, QED 0.28
Compound (SMILES): COc1cccc(NC(=O)C(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c1
InChIKey: COPFNINVTDIILJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.52, ALogP 4.95, HBA 5, HBD 3, PSA 97.43, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)C(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: FZYMAUQRNZROJG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.52, ALogP 4.95, HBA 5, HBD 3, PSA 97.43, QED 0.28
Compound (SMILES): CCOC(=O)c1nccn1-c1ccc(NC(=O)C(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: QNQQOCOEVIOOFR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 539.62, ALogP 5.31, HBA 8, HBD 3, PSA 132.32, QED 0.13
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCCC(=O)NO
InChIKey: SOCMOTGNRXRMOH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of N-terminal GST-tagged human HER2 (Lys676 to Val1255 residues) expressed in baculovirus expression system using biotinylated FLT3 at Tyr589 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.91, ALogP 5.01, HBA 7, HBD 3, PSA 105.6, QED 0.21
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCCCCCC(=O)NO)c(OC)cc23)c1
InChIKey: GGLLZEGVMRMANJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): N#Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)sc2c1CCCC2
InChIKey: GYKLQZOUNYFRKC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.56, ALogP 4.25, HBA 6, HBD 3, PSA 136.36, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)C(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)cc1
InChIKey: SVDSEBLMCDOJKU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.57, ALogP 4.65, HBA 5, HBD 3, PSA 108.51, QED 0.27
Compound (SMILES): N=C(N)c1cc2c(OC(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)c3ccccc3)cccc2s1
InChIKey: GKRCHWBIEBSANV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.61, ALogP 5.18, HBA 5, HBD 3, PSA 108.51, QED 0.24
Compound (SMILES): N=C(N)c1cc2c(OC(CN)c3ccccc3)cccc2s1
InChIKey: OPAXFTFGGLWWEL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 311.41, ALogP 3.26, HBA 4, HBD 3, PSA 85.12, QED 0.5
Compound (SMILES): CC(=O)NCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: ZNNRUQNYKOFUES-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.45, ALogP 3.44, HBA 4, HBD 3, PSA 88.2, QED 0.47
Compound (SMILES): N=C(N)c1cc2c(OC(CNCc3ccccc3)c3ccccc3)cccc2s1
InChIKey: NFJBOMRZPXKWOS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.54, ALogP 5.1, HBA 4, HBD 3, PSA 71.13, QED 0.28
Compound (SMILES): O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc43)c21
InChIKey: WYQIPCUPNMRAKP-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin-D1 (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 271.3, ALogP 3.14, HBA 1, HBD 1, PSA 36.74, QED 0.43
Compound (SMILES): OCc1ccc(Cn2ccnc2)cc1
InChIKey: FSLVBXCLXDGFRE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 188.23, ALogP 1.42, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Nc1ccc(Cn2ccnc2)cc1
InChIKey: DGHAOTHIDTUSJY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 173.22, ALogP 1.51, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): Fc1cccc(Cn2ccnc2)c1
InChIKey: CJNXVRZKOSWWND-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 176.19, ALogP 2.07, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1cccc(Cn2ccnc2)c1
InChIKey: DARGVYVMURXBSO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 192.65, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Brc1cccc(Cn2ccnc2)c1
InChIKey: BGYZLOIBJCHCTI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 237.1, ALogP 2.69, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): OCc1cccc(Cn2ccnc2)c1
InChIKey: TXQZIKDWFOLTSC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 188.23, ALogP 1.42, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): Nc1cccc(Cn2ccnc2)c1
InChIKey: HOZXQBSHRUITCX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 173.22, ALogP 1.51, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccccc1
InChIKey: FEWHBUJYQHXFMV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 244.29, ALogP 2.04, HBA 4, HBD 0, PSA 44.12, QED 0.76
Compound (SMILES): N=C(N)c1cc2c(OC(CNC(=O)Oc3ccccc3)c3ccccc3)cccc2s1
InChIKey: NJJGNTZNFLYOMP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.52, ALogP 5.09, HBA 5, HBD 3, PSA 97.43, QED 0.28
Compound (SMILES): N=C(N)c1cc2c(OC(CNC(=O)Nc3ccccc3)c3ccccc3)cccc2s1
InChIKey: YDLRKIGZKOOXGX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.53, ALogP 5.13, HBA 4, HBD 4, PSA 100.23, QED 0.24
Compound (SMILES): N=C(N)c1cc2c(OC(CO)c3ccccc3)cccc2s1
InChIKey: TYQUIMNJDNFTJV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.39, ALogP 3.3, HBA 4, HBD 3, PSA 79.33, QED 0.5
Compound (SMILES): CNC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: IPIVVFVBOCKVJN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.45, ALogP 3.66, HBA 5, HBD 3, PSA 97.43, QED 0.46
Compound (SMILES): CCNC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: PCIBKAPYDVLZRH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.47, ALogP 4.05, HBA 5, HBD 3, PSA 97.43, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(C#N)cc1
InChIKey: JXQFVDJVIUDSGF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 269.3, ALogP 1.91, HBA 5, HBD 0, PSA 67.91, QED 0.78
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(F)cc1
InChIKey: KCKQURXFSZDYFU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 262.28, ALogP 2.18, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(Cl)cc1
InChIKey: URMQPTBWBWXGKZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 278.74, ALogP 2.69, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(Br)cc1
InChIKey: XHCBLGDBHDZHFR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.19, ALogP 2.8, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COC(=O)CCc1cncn1Cc1ccc(OC)cc1
InChIKey: ZIPSERAQZAUHBX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 274.32, ALogP 2.05, HBA 5, HBD 0, PSA 53.35, QED 0.76
Compound (SMILES): OCCCc1cncn1Cc1ccccc1
InChIKey: TZVJUMCHCPZGTM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 216.28, ALogP 1.86, HBA 3, HBD 1, PSA 38.05, QED 0.83