lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2cccc(-c3ccccc3Cl)c2cn1
InChIKey: GXIFSPGRAJNGQG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 6.998 nM (pChEMBL 8.149999618530273)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Cn3cccc32)CC1
InChIKey: DZDAGFDMUXEPPJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to rat dopamine D1 receptor
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 313.83, ALogP 3.25, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C=CCN(CC=C)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: ZEORBFDFWHOXJP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 8.091 nM (pChEMBL 8.09000015258789)
Descriptors: MW 434.75, ALogP 5.7, HBA 3, HBD 0, PSA 37.61, QED 0.45
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)NC1CCCCC1
InChIKey: AMAZBTQKHYNHBZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 1324.34 nM (pChEMBL 5.880000114440918)
Descriptors: MW 402.33, ALogP 5.3, HBA 3, HBD 1, PSA 46.4, QED 0.64
Compound (SMILES): COc1cc(-c2cc(Nc3ccccc3)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: WMKOCAZDHOOEKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.57, ALogP 6.61, HBA 6, HBD 1, PSA 52.61, QED 0.36
Compound (SMILES): CCCCN(C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)c1ccccc1
InChIKey: HVTDZMXLBOBLOO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 452.39, ALogP 6.68, HBA 3, HBD 0, PSA 37.61, QED 0.31
Compound (SMILES): Cc1ccc2n1Cc1ccccc1C=C2N1CCN(C)CC1
InChIKey: KCHOGJMXHYZZSG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]-SCH- 23390 binding to rat dopamine D1 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 293.41, ALogP 2.9, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCCC1
InChIKey: GWDKUYCSDMPODZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 214.78 nM (pChEMBL 6.670000076293945)
Descriptors: MW 408.72, ALogP 5.13, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): Clc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIKey: JMYNPQVCVQVODQ-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 283.58, ALogP 5.82, HBA 0, HBD 0, PSA 0, QED 0.61
Compound (SMILES): COc1ccc(/C=C/c2cc(F)cc(F)c2)cc1
InChIKey: JXXRRHGSTQRHIL-NSCUHMNNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 4.14, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCCC1
InChIKey: QXIHVESBDSAWSK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 1238.8 nM (pChEMBL 5.909999847412109)
Descriptors: MW 374.27, ALogP 4.47, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)NCc1ccccc1
InChIKey: JRZIGYIBOCKYJT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 169.04 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.75, ALogP 5.82, HBA 3, HBD 1, PSA 46.4, QED 0.42
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: IUIFYOGCQGXNRF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 24.21 nM (pChEMBL 7.619999885559082)
Descriptors: MW 466.41, ALogP 6.68, HBA 3, HBD 0, PSA 37.61, QED 0.29
Compound (SMILES): CN(CCc1ccccn1)C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: FBQNFDCPJWAUEN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 2172.7 nM (pChEMBL 5.659999847412109)
Descriptors: MW 439.35, ALogP 4.95, HBA 4, HBD 0, PSA 50.5, QED 0.43
Compound (SMILES): Clc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1
InChIKey: JMYNPQVCVQVODQ-UPHRSURJSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.58, ALogP 5.82, HBA 0, HBD 0, PSA 0, QED 0.61
Compound (SMILES): Fc1ccc(/C=C/c2cc(F)cc(F)c2)cc1
InChIKey: AISCLLWJTMIDPD-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 234.22, ALogP 4.27, HBA 0, HBD 0, PSA 0, QED 0.68
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1
InChIKey: GCHVEEZKDIOEEW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 157.04 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.3, ALogP 4.86, HBA 3, HBD 0, PSA 37.61, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)C(C)c1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: CTQFEYSDQWQZTD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 452.81, ALogP 6.71, HBA 3, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(O)c3sccc3n2)cc1
InChIKey: OVEOOAGUUHYODA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.3, ALogP 3.07, HBA 5, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: FQQRTVYYQOEBJK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 3435.58 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.86, ALogP 7.33, HBA 3, HBD 0, PSA 37.61, QED 0.29
Compound (SMILES): COc1ccc(/C=C\c2cc(F)cc(F)c2)cc1
InChIKey: JXXRRHGSTQRHIL-IHWYPQMZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.26, ALogP 4.14, HBA 1, HBD 0, PSA 9.23, QED 0.74
Compound (SMILES): Fc1ccc(/C=C\c2cc(F)cc(F)c2)cc1
InChIKey: AISCLLWJTMIDPD-UPHRSURJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 234.22, ALogP 4.27, HBA 0, HBD 0, PSA 0, QED 0.68
Compound (SMILES): CN(CCc1ccccn1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: HGYZAKWTGAZJRR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 899.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 473.79, ALogP 5.6, HBA 4, HBD 0, PSA 50.5, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: YWZOTDCCYHOIST-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 384.24, ALogP 6.91, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1
InChIKey: KKRWEGYWRZERQV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.74, ALogP 5.52, HBA 3, HBD 0, PSA 37.61, QED 0.56
Compound (SMILES): COc1cc(-c2nc(O)c3c4c(sc3n2)CCC4)cc(OC)c1OC
InChIKey: RMFGEJSSCHYCGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.42, ALogP 3.58, HBA 7, HBD 1, PSA 73.7, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(O)c3c4c(sc3n2)CCC4)cc1
InChIKey: ZTDJOKWDWWGESY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 3.56, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): COc1cc(/C=C/c2ccc(F)cc2)cc(OC)c1
InChIKey: BXIQOACOSDGVBH-ONEGZZNKSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 258.29, ALogP 4.01, HBA 2, HBD 0, PSA 18.46, QED 0.77
Compound (SMILES): CC(C(=O)N(C)C1CCCCC1)c1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: IBUHYYTYSFPSRA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 5152.29 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464.82, ALogP 6.86, HBA 3, HBD 0, PSA 37.61, QED 0.42
Compound (SMILES): O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)Nc1ccncc1
InChIKey: SJUUKGPYHJADMD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory concentration against peripheral benzodiazepine receptor of rat cerebral cortex
Measurement: IC50 = 2103.78 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.26, ALogP 4.88, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: KDXLDHCWXKUFFD-AATRIKPKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol; Agonist
Measurement: Ki = 380.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 284.36, ALogP 4.27, HBA 3, HBD 0, PSA 27.69, QED 0.74
Compound (SMILES): CCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: DQKYFUQALKVCHH-VOTSOKGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.41, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.5
Compound (SMILES): Oc1nc(-c2ccc(Oc3ccccc3)cc2)nc2sc3c(c12)CCCC3
InChIKey: ZHLBUMYBXXQMAL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.47, ALogP 5.74, HBA 5, HBD 1, PSA 55.24, QED 0.5
Compound (SMILES): CSc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: VQBRXXZGWAGVHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.46, ALogP 4.66, HBA 5, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(C=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: AAXDKCSQCFEDKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-2
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 370.42, ALogP 4.96, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: VWGSOKPABCWLQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.4, ALogP 4.25, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Oc1nc(-c2ccc(Cl)cc2)nc2sc3c(c12)CCCC3
InChIKey: JANUPDZTKCXNTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.81, ALogP 4.6, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-LKTZHPIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activation of human k-opioid receptor as increased [35S]GTPcS binding 
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CCOc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: NNWLSOVCEDUQTQ-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 420.89, ALogP 4.75, HBA 5, HBD 1, PSA 74.22, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: QZMXDJPBJZDNMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.33, ALogP 5.99, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O
InChIKey: KFVUSZPWUZBAPF-LKTZHPIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activation of human k-opioid receptor as increased [35S]GTPcS binding 
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 434.49, ALogP 3.06, HBA 8, HBD 0, PSA 101.27, QED 0.51
Compound (SMILES): O=C(c1cccs1)c1cnn2c(-c3cccc(NC(=O)C4CC4)c3)ccnc12
InChIKey: BVGGOIHWEOZOKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 deficient cell (p21+/+) proliferation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 388.45, ALogP 4.04, HBA 6, HBD 1, PSA 76.36, QED 0.52
Compound (SMILES): COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: ONVWUSUHIHLQTL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 deficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.45, ALogP 3.97, HBA 7, HBD 1, PSA 73.7, QED 0.75
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC4CC4)cc3Cl)cc2O1
InChIKey: NBIVGOULTSIQTF-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 446.93, ALogP 5.15, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1SC
InChIKey: PAQJPEMZBIYXOB-QKKMZPQZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 738.94, ALogP 6.49, HBA 11, HBD 1, PSA 134.66, QED 0.13
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1SCC
InChIKey: CWWPSOKATYWSTE-TUQAUEDKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 752.97, ALogP 6.88, HBA 11, HBD 1, PSA 134.66, QED 0.12
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1[S+](C)[O-]
InChIKey: SNKOOUUORPXFPJ-DZDRPOJNSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of voltage-gated potassium channel subunit Kv1.3 in chinese hamster ovary cells
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 754.94, ALogP 5.51, HBA 11, HBD 1, PSA 157.72, QED 0.15
Compound (SMILES): COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)c(F)c1
InChIKey: CRYRABVJBAVGCN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.38, ALogP 4.09, HBA 5, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc(OC)c1OC
InChIKey: RIKNGGXMZAICRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 386.47, ALogP 4.36, HBA 7, HBD 1, PSA 73.7, QED 0.67
Compound (SMILES): COc1cc(OC)cc(-c2nc(O)c3c4c(sc3n2)CCCC4)c1
InChIKey: YXZRLJZTIHFJAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.42, ALogP 3.96, HBA 6, HBD 1, PSA 64.47, QED 0.78
Compound (SMILES): COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1OC
InChIKey: AWEISDLYLCJIFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.42, ALogP 3.96, HBA 6, HBD 1, PSA 64.47, QED 0.78
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC5(CC4)CC5)cc3Cl)cc2O1
InChIKey: LTESPEAYFMUEAV-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.02, ALogP 6.79, HBA 4, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): COc1ccccc1[C@H](C)C[C@]1(O)C(C)=C[C@@H](OC(C)=O)[C@]2(C)C3[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4([C@@H](C)OC(C)=O)COCC=CC4[C@]3(C)CCC21
InChIKey: JEXTYFIPJTUJAU-HRSMKJGFSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 724.89, ALogP 5.87, HBA 11, HBD 1, PSA 143.89, QED 0.19
Compound (SMILES): CCc1ccccc1[C@H](C)CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: LMCXWIRTHSXGDY-CHRSBYMISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 722.92, ALogP 6.42, HBA 10, HBD 1, PSA 134.66, QED 0.17
Compound (SMILES): CCOc1ccccc1[C@H](C)CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12
InChIKey: UGQIUGDLIPCZDN-CHRSBYMISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 738.91, ALogP 6.26, HBA 11, HBD 1, PSA 143.89, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C)c2)CC1
InChIKey: DTNYAHQRGGTLBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 361.49, ALogP 4.12, HBA 4, HBD 0, PSA 20.64, QED 0.68
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCC4)cc3Cl)cc2O1
InChIKey: OOZNMURDAKWFQS-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 444.96, ALogP 6.01, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): CC(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: KXKPPFSIZKPQQS-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 418.92, ALogP 5.48, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: MXYYHEJTMJMGSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.39, ALogP 3.95, HBA 5, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): CCOc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: HFGZUTULELEVGR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.42, ALogP 4.34, HBA 5, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): COC(=O)c1cccc(C)c1-n1ccc(CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: DLAPGVRRXDLWCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-HT1A receptor
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 419.52, ALogP 3.9, HBA 6, HBD 0, PSA 46.94, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C/c2ccccc2)c2ccccc2)cc1
InChIKey: ZPQRRDVDLPNHQM-LTGZKZEYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.44, ALogP 4.68, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): Cc1ccc(/C=C(\c2ccccc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: OKYHBSFDSASVNT-CJLVFECKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.47, ALogP 4.99, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC[C@H](CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1OC
InChIKey: VJOJLLOROUMMOM-ZGMNWDHQSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 738.91, ALogP 6.26, HBA 11, HBD 1, PSA 143.89, QED 0.17
Compound (SMILES): C=CC[C@H](CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1OC
InChIKey: OBPSDRDYLFGIBN-DRHDHJEXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 750.93, ALogP 6.42, HBA 11, HBD 1, PSA 143.89, QED 0.15
Compound (SMILES): COc1cc(-c2nc(O)c3sccc3n2)cc(OC)c1OC
InChIKey: JLMJRDVWTKPEJL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.35, ALogP 3.09, HBA 7, HBD 1, PSA 73.7, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: IJNGGLKJGNXSIF-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 434.92, ALogP 5.14, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: DRSBANIQQXNYIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.45, ALogP 4.73, HBA 5, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): CCCCOc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: HQPFOBVNLVHDOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.48, ALogP 5.12, HBA 5, HBD 1, PSA 55.24, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: BDWYSYFYONHNGL-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-2
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 352.43, ALogP 4.82, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: OQQYUTYOJMAMTH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.49, ALogP 4.79, HBA 5, HBD 1, PSA 49.25, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: XTPPTIANZNOWLE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.37, ALogP 3.85, HBA 6, HBD 1, PSA 89.15, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: BLTMVAIOAAGYAR-JPOOXLGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activation of human k-opioid receptor as increased [35S]GTPcS binding 
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 390.43, ALogP 2.43, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C/c2ccc(F)c(F)c2)c2ccccc2)cc1
InChIKey: YRBVPLSHFFJSHS-CPNJWEJPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-2
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.42, ALogP 4.96, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC4CCC4)cc3Cl)cc2O1
InChIKey: WHNJVGMJNZSPJJ-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.95, ALogP 5.54, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): CC(C)Cc1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: LSWSHDRNBQEKKN-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 432.94, ALogP 5.55, HBA 4, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): CCC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: CAQVFQUZLBQYOV-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.97, ALogP 6.04, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=C/c2ccc(Cl)cc2)c2ccccc2)cc1
InChIKey: SSJFWOVZCDSXFK-RCCKNPSSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-2
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 368.89, ALogP 5.33, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: LFULWZRMAIATNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP 3.73, HBA 6, HBD 1, PSA 72.31, QED 0.72
Compound (SMILES): Oc1nc(-c2ccc(-c3ccccc3)cc2)nc2sc3c(c12)CCCC3
InChIKey: JZPDEXTWLPAOSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P38936
Assay: Inhibitory concentration against human p21 proficient cell (p21+/+) proliferation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.47, ALogP 5.61, HBA 4, HBD 1, PSA 46.01, QED 0.51
Compound (SMILES): C[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: NYYTUEOWARPYTL-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human PPARgamma
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.5
Compound (SMILES): Cc1ccc(C(=Cc2ccc(S(C)(=O)=O)cc2)c2ccc(C)cc2)cc1
InChIKey: RAQUSUKRSYUEMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibitory concentration against ovine Cyclooxygenase-2
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 362.49, ALogP 5.3, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(OCCCOc2ccc3c(c2)O[C@@](C)(C(=O)O)CC3)c(Cl)c1
InChIKey: XQAIQBLJGQZECG-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3C#N)c2)CC1
InChIKey: ZWXPEPNHGUBVMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against Human 5-HT7R expressed in sf9 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 372.47, ALogP 3.68, HBA 5, HBD 0, PSA 44.43, QED 0.69
Compound (SMILES): Clc1cc(Nc2ncnc3nn4ccccc4c23)ccc1OCc1ccccc1
InChIKey: SXKKJDFMAPGQSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR by using [gamma-33P]-ATP as radioligand in pH 7.5
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.86, ALogP 5.25, HBA 6, HBD 1, PSA 64.34, QED 0.44
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2CCNCC2)c2ccccc21
InChIKey: CACLUIQWYMWMBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 340.45, ALogP 3.35, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(C[C@@H](C)c4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: UKNNQLGILHBDHW-DECIQVGGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 694.86, ALogP 5.86, HBA 10, HBD 1, PSA 134.66, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CC(C)(C)c4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: QQKHUBZCQLAQNM-VMMILTBXSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 708.89, ALogP 6.03, HBA 10, HBD 1, PSA 134.66, QED 0.19
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1CC
InChIKey: GVDOKKHQPFFIJO-TUQAUEDKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 720.9, ALogP 6.33, HBA 10, HBD 1, PSA 134.66, QED 0.18
Compound (SMILES): C=C(CC1(O)C(C)=C[C@@H](OC(C)=O)[C@@]2(C)C1CC[C@]1(C)C2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=CC12)c1ccccc1OC
InChIKey: NQSGIZVSUZPBGH-QKKMZPQZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 722.87, ALogP 5.78, HBA 11, HBD 1, PSA 143.89, QED 0.19
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc(F)ccc32)cc1
InChIKey: CIDHJSQVKHMHFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 371.44, ALogP 2.98, HBA 5, HBD 2, PSA 77.12, QED 0.69
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc(Br)ccc32)cc1
InChIKey: ZSBJHKSWXPYBKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432.34, ALogP 3.6, HBA 5, HBD 2, PSA 77.12, QED 0.62
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: OFCWBJAYEIROGZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3ccccc3OC(C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: BWTOBMCYVACNJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3ccc(Cl)cc32)cc1
InChIKey: NWRMZTXFSRHJFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 387.89, ALogP 3.49, HBA 5, HBD 2, PSA 77.12, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: ZMARUYAGTVNWCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.91, ALogP 3.97, HBA 5, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BYXMVCRHLWBFFG-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 307.27, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): Nc1ccc(S(=O)(=O)n2cc(C3CCNCC3)c3ccc(Cl)cc32)cc1
InChIKey: UYTCFMWLVJVLDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against human cloned 5-hydroxytryptamine 7 receptor stably expressed in CHO cells using [3H]LSD
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 389.91, ALogP 3.58, HBA 5, HBD 2, PSA 77.12, QED 0.67
Compound (SMILES): O=C1[C@@H]2C3CCC(C3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: RKWDVHZCIMPDHQ-FNSGDYKBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in reporter gene assay
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 309.29, ALogP 3.24, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(Cc1cccc(OC(C)C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UZJIHIMYKLEBBQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.94, ALogP 5.74, HBA 5, HBD 1, PSA 77.76, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1ccc(N)cc1
InChIKey: FXJNMAADTCUZOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against human cloned 5-hydroxytryptamine 7 receptor stably expressed in CHO cells using [3H]LSD
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.47, ALogP 2.85, HBA 6, HBD 2, PSA 86.35, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(Cc1ccccc1OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ADWNMHCJSZMYGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.92, ALogP 5.35, HBA 5, HBD 1, PSA 77.76, QED 0.4
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(O[C@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: OFCWBJAYEIROGZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): CC1(C)CCC(c2ccc(OCCCOc3ccc4c(c3)O[C@@](C)(C(=O)O)CC4)c(Cl)c2)CC1
InChIKey: IHLBRRGBRGXQCC-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPARdelta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.04, ALogP 7.04, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3cccc(OC(C)(C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: WTIUDROYDYCRCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 541.52, ALogP 6.38, HBA 6, HBD 1, PSA 86.99, QED 0.28
Compound (SMILES): O=S(=O)(c1nccc2sncc12)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: GRDKGQSOKNBODD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.5, ALogP 3.26, HBA 7, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: BWTOBMCYVACNJZ-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: HHUGCVOAWPWIBG-HVHJHXOCSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 680.84, ALogP 5.3, HBA 10, HBD 1, PSA 134.66, QED 0.22
Compound (SMILES): c1ccc(Cc2nc3cc(Nc4ncnc5nn6ccccc6c45)ccc3[nH]2)cc1
InChIKey: IVNIGGUBKAEFHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR by using [gamma-33P]-ATP as radioligand in pH 7.5
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.44, ALogP 4.49, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): CN1CC=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: NGYQNOJBJMUUDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells stably transfected with human 5-HT6 receptor
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 352.46, ALogP 3.6, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(=O)O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: BWTOBMCYVACNJZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro maximal activation of human Peroxisome proliferator activated receptor gamma in COS-1 cell transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.3
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4nn5ccccc5c34)cc2Cl)c1
InChIKey: XYKNCRFMAKMJKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR by using [gamma-33P]-ATP as radioligand in pH 7.5
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 419.85, ALogP 5.39, HBA 6, HBD 1, PSA 64.34, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4F)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: WPLICPLSQMEXTR-SSIUDZLZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 698.83, ALogP 5.44, HBA 10, HBD 1, PSA 134.66, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4C(F)(F)F)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: VSGWWTHWDGKLMF-SSIUDZLZSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 748.83, ALogP 6.32, HBA 10, HBD 1, PSA 134.66, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1C2[C@@](C)(CCC3C(O)(CCc4ccccc4C)C(C)=C[C@@H](OC(C)=O)[C@@]32C)C2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O
InChIKey: GELLMCWJVVRQSQ-CMZXHQBKSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibitory activity against voltage-gated potassium channel subunit Kv1.3 of human T cells
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 694.86, ALogP 5.61, HBA 10, HBD 1, PSA 134.66, QED 0.21