lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: SFOATAVNXFFWRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: AAMPETJUYUYVFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 2, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: RRHMCXISRVRNJZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: XDRMOUAMHZHFIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.46, ALogP 2.83, HBA 6, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-c2cn([C@@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-MRXNPFEDSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn([C@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-INIZCTEOSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of KDM2A (unknown origin) using Biotin-H3(28-48)K36Me2 and H3(28-48)K36Me2 substrates incubated for 30 mins by alpha screen assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(CCc1ccccc1)Cn1cnnn1
InChIKey: MKWPCOOBQRLYKX-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Inhibition of heme oxygenase-1 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 216.24, ALogP 0.87, HBA 5, HBD 0, PSA 60.67, QED 0.74
Compound (SMILES): C[C@H]1C[C@H](C)CN(c2cc(Nc3ccccc3C(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIKey: HQQHYDSAYJUPSU-HOTGVXAUSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to uPAR (unknown origin) assessed as reduction in uPA-uPAR protein interaction
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 5.96, HBA 6, HBD 2, PSA 95.67, QED 0.34
Compound (SMILES): CC(CC(=O)O)C(N)C(=O)O
InChIKey: FHJNAFIJPFGZRI-UHFFFAOYSA-N
Target: Alpha-crystallin B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02511
Assay: Binding affinity to CRYAB (unknown origin) assessed as reduction in CRYAB-VEGFA protein interaction
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCCC(c2nc3ccccc3s2)C1
InChIKey: JKGGFVABTBFVOC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase NEDD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46934
Assay: Binding affinity to Nedd4 (unknown origin) assessed as reduction in PPcY-Nedd4 protein interaction
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.59, ALogP 4.92, HBA 6, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1ccccc1
InChIKey: HDMAOPPDDJHKAZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase NEDD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46934
Assay: Binding affinity to Nedd4 (unknown origin) assessed as reduction in PPxY-Nedd4 protein interaction
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.42, ALogP 3.38, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CO)COP(=O)(O)O
InChIKey: OTPODXRPJGBQEK-GDCKJWNLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonist activity at human LPA3 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: EC50 = 321.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 435.54, ALogP 4.61, HBA 4, HBD 4, PSA 116.09, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CN)COP(=O)(O)O
InChIKey: PCWJRPGQHNDFDW-GDCKJWNLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: Agonist activity at mouse LPA1 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 434.56, ALogP 4.58, HBA 4, HBD 4, PSA 121.88, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)COP(=O)(O)O
InChIKey: ZKHUPQDOUPORJL-JPMGXVIASA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: Agonist activity at mouse LPA1 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 419.54, ALogP 5.64, HBA 3, HBD 3, PSA 95.86, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(O)(O)=S
InChIKey: BUQWMMIMYJHUGH-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at human LPA1 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.58, ALogP 5.37, HBA 3, HBD 3, PSA 78.79, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCSP(=O)(O)O
InChIKey: OHJWHFVTTJVMAJ-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at human LPA1 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 421.58, ALogP 5.97, HBA 3, HBD 3, PSA 86.63, QED 0.14
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(O)(O)=S)OC
InChIKey: FEHMGBUAJYEJMW-GMAFFVFYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonist activity at human LPA3 receptor transfected in RH7777 cells assessed as mobilization of Ca2+ by fluorometric analysis
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 452.64, ALogP 6.28, HBA 4, HBD 2, PSA 68.15, QED 0.11
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC[C@@H](COP(O)(O)=S)OC
InChIKey: FEHMGBUAJYEJMW-YRBAHSOBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonist activity at human LPA3 receptor transfected in RH7777 cells assessed as mobilization of Ca2+ by fluorometric analysis
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.64, ALogP 6.28, HBA 4, HBD 2, PSA 68.15, QED 0.11
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: MYYBZNDFMXEHCA-MJPIYRIWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor transfected in HEK293T cells after 30 mins by GTP[gamma-35S] binding assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 615.75, ALogP 8.08, HBA 5, HBD 3, PSA 122.16, QED 0.05
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)(O)O
InChIKey: ZHWWGWUYVZSXFU-RNTRHVQYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in RH7777 cells assessed as inhibition of LPA-induced calcium mobilization by Fura-2 AM probe-based fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 485.4, ALogP 5.44, HBA 4, HBD 3, PSA 104.06, QED 0.08
Compound (SMILES): CC(OC(=O)Nc1cnoc1-c1ccc(CSCC(=O)O)cc1)c1ccccc1Cl
InChIKey: SQQWLSJDCOCUFE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in RH7777 cells assessed as inhibition of LPA-induced calcium mobilization preincubated for 1 min followed by LPA induction measured for 15 secs by Fura-2 AM probe-based fluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.91, ALogP 5.62, HBA 6, HBD 2, PSA 101.66, QED 0.46
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: WWQTWEWAPUCDDZ-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization preincubated for 30 mins followed by LPA induction by FLIPR Calcium 4 dye-based fluorometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.94, ALogP 6.91, HBA 5, HBD 2, PSA 101.66, QED 0.29
Compound (SMILES): Cc1nsc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
InChIKey: LYLQNXKKVGIUPB-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization preincubated for 30 mins followed by LPA induction by FLIPR Calcium 4 dye-based fluorometric analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 507.01, ALogP 7.38, HBA 5, HBD 2, PSA 88.52, QED 0.27
Compound (SMILES): COc1ccc([C@@H](O)C(=O)N(CCCc2ccccc2)Cc2nc(C(=O)NS(C)(=O)=O)c(C)s2)c(F)c1
InChIKey: SZZZOPPCCGSYDP-HSZRJFAPSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization preincubated with protein followed by LPA induction measured for 2 mins by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 549.65, ALogP 2.98, HBA 8, HBD 2, PSA 125.9, QED 0.38
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1nnc(-c2ccccc2)[nH]1
InChIKey: JKVIPUWBWOMMEO-XKJBLICVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of glycogen phosphorylase b in rabbit skeletal muscle using glycogen substrate and glucose-1-phosphate by Lineweaver-Burk plot method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 350.33, ALogP -2, HBA 8, HBD 6, PSA 160.82, QED 0.37
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1nnc(-c2ccc3ccccc3c2)[nH]1
InChIKey: ZGMRIPWKHPPHKC-ULPMNANESA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of glycogen phosphorylase b in rabbit skeletal muscle using glycogen substrate and glucose-1-phosphate by Lineweaver-Burk plot method
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 400.39, ALogP -0.85, HBA 8, HBD 6, PSA 160.82, QED 0.33
Compound (SMILES): C[C@H](CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: BJQAKTZCQPXMQT-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 293.45, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C[C@@H](CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: BJQAKTZCQPXMQT-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 293.45, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(O)(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: XZROLNDKSXMSBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 309.45, ALogP 4.44, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[C@@](O)(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: XZROLNDKSXMSBY-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 309.45, ALogP 4.44, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[C@](O)(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: XZROLNDKSXMSBY-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 309.45, ALogP 4.44, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CN(C)CCC(C)(O)c1ccc2ccccc2c1
InChIKey: GAOZGUXUGAZVAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 243.35, ALogP 3, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CN(C)CC[C@@](C)(O)c1ccc2ccccc2c1
InChIKey: GAOZGUXUGAZVAC-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 243.35, ALogP 3, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CN(C)CC[C@](C)(O)c1ccc2ccccc2c1
InChIKey: GAOZGUXUGAZVAC-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 243.35, ALogP 3, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1ccc2cc([C@](C)(O)CCN(C)C)ccc2c1
InChIKey: POONFQAWROMMSW-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 273.38, ALogP 3.01, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1ccc2cc([C@@](C)(O)CCN(C)C)ccc2c1
InChIKey: POONFQAWROMMSW-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 273.38, ALogP 3.01, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CC1N(C)CCC1(O)c1ccc2ccccc2c1
InChIKey: DAWVVAMVXREBJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 241.33, ALogP 2.75, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@H]1N(C)CC[C@]1(O)c1ccc2ccccc2c1
InChIKey: DAWVVAMVXREBJY-MLGOLLRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 241.33, ALogP 2.75, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@@H]1N(C)CC[C@@]1(O)c1ccc2ccccc2c1
InChIKey: DAWVVAMVXREBJY-LRDDRELGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 241.33, ALogP 2.75, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COc1ccc2cc(C3(O)CCN(C)C3C)ccc2c1
InChIKey: ACQMXCDRVCWSGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 271.36, ALogP 2.76, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1ccc2cc([C@@]3(O)CCN(C)[C@@H]3C)ccc2c1
InChIKey: ACQMXCDRVCWSGU-SJKOYZFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.36, ALogP 2.76, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1ccc2cc([C@]3(O)CCN(C)[C@H]3C)ccc2c1
InChIKey: ACQMXCDRVCWSGU-SJCJKPOMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain cortex after 120 mins by scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 271.36, ALogP 2.76, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: SZMJVTADHFNAIS-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 196.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: XZCPYBOPWOEYRR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.29, ALogP 0.86, HBA 5, HBD 1, PSA 99.6, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIKey: NCSGPAZSSHRKKM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.32, ALogP 1.25, HBA 5, HBD 1, PSA 99.6, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCC3
InChIKey: UXALJZKXWIBVCR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.37, ALogP 2.03, HBA 5, HBD 1, PSA 99.6, QED 0.85
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCCC3
InChIKey: VCMGPTZCBFGTEF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 337.4, ALogP 2.42, HBA 5, HBD 1, PSA 99.6, QED 0.85
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCCCC3
InChIKey: KJQKHOKMGWLAME-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 351.42, ALogP 2.81, HBA 5, HBD 1, PSA 99.6, QED 0.84
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCCCCC3
InChIKey: LKYJTRBPOCLMEB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.45, ALogP 3.2, HBA 5, HBD 1, PSA 99.6, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCCCCCC3
InChIKey: QFAXEEDDNBSKKZ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.48, ALogP 3.59, HBA 5, HBD 1, PSA 99.6, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCCCCCCC3
InChIKey: IEHSNRQXYAXBLN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.51, ALogP 3.98, HBA 5, HBD 1, PSA 99.6, QED 0.78
Compound (SMILES): NS(=O)(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCCCCCCCCCCC3
InChIKey: UFBFCFVEOWFYAP-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 421.56, ALogP 4.77, HBA 5, HBD 1, PSA 99.6, QED 0.7
Compound (SMILES): O=c1oc2cc(O)ccc2c2c1CCCCC2
InChIKey: XWZHCDCMXBLZFJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 230.26, ALogP 2.77, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)NC2=O
InChIKey: XNVDJSSOUIHTMY-BSXFFOKHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.45, ALogP 1.38, HBA 5, HBD 2, PSA 115.56, QED 0.75
Compound (SMILES): CN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: MIZUHCMEKSYWTR-JEWRLFTDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.48, ALogP 1.72, HBA 5, HBD 1, PSA 106.77, QED 0.77
Compound (SMILES): CCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: JGPNGMFXMWEWRV-WWNBULGVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.5, ALogP 2.11, HBA 5, HBD 1, PSA 106.77, QED 0.77
Compound (SMILES): CCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: JZYWURDDTHXMTI-WIRSXHRWSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.53, ALogP 2.5, HBA 5, HBD 1, PSA 106.77, QED 0.75
Compound (SMILES): CCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: MKZFDUXWAFOLNS-IWQHBPENSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.56, ALogP 2.89, HBA 5, HBD 1, PSA 106.77, QED 0.72
Compound (SMILES): CCCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: LINDGWDPECJLNM-UGTOYMOASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.59, ALogP 3.28, HBA 5, HBD 1, PSA 106.77, QED 0.53
Compound (SMILES): CCCCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: GRVVUNOLHUPKMI-YOEKFXIASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.61, ALogP 3.67, HBA 5, HBD 1, PSA 106.77, QED 0.49
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCCCBr)C2=O
InChIKey: PDJBOTPXHIVCTI-IWQHBPENSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 513.45, ALogP 3.27, HBA 5, HBD 1, PSA 106.77, QED 0.36
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CC1CC1)C2=O
InChIKey: LAOWAQFTGYIRIF-IWQHBPENSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 432.54, ALogP 2.5, HBA 5, HBD 1, PSA 106.77, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(CN2C(=O)C[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@]3(C)C2=O)cc1
InChIKey: KLKXMJRCQTVSMZ-ANARSLNQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 524.68, ALogP 4.59, HBA 5, HBD 1, PSA 106.77, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1ccccc1)C2=O
InChIKey: PRYAWUFXZBYACV-APDHKMKFSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.58, ALogP 3.29, HBA 5, HBD 1, PSA 106.77, QED 0.69
Compound (SMILES): C=CCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
InChIKey: ISHMWRLINWUZQO-WIRSXHRWSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human placental microsome in presence of [3H]-estrone sulfate
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 418.52, ALogP 2.28, HBA 5, HBD 1, PSA 106.77, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCC(F)(F)F)C2=O
InChIKey: PZLZSJOMODRVQS-WWNBULGVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human JEG-3 cells by liquid scintillation spectrometry in presence of [6,7-3H]estrone3-sulfate
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 474.5, ALogP 3.04, HBA 5, HBD 1, PSA 106.77, QED 0.68
Compound (SMILES): CC/C(=C(/CC)c1ccc(OS(N)(=O)=O)cc1)c1ccc(OS(N)(=O)=O)cc1
InChIKey: AAUJFIUVFUZQHG-ISLYRVAYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity in human MCF7 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.52, ALogP 2.58, HBA 6, HBD 2, PSA 138.78, QED 0.62
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(OC)c(OC)c(OC)c1)C2
InChIKey: UCKGKYGVMDYOAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.5, ALogP 1.86, HBA 8, HBD 1, PSA 109.55, QED 0.67
Compound (SMILES): N#Cc1ccc(N(CCSc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: HXGRPEUTFIUGAM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 337.41, ALogP 2.92, HBA 7, HBD 1, PSA 77.97, QED 0.7
Compound (SMILES): N#Cc1ccc(N(CCSc2ccc(O)c(Cl)c2)n2cnnc2)cc1
InChIKey: FUZZXMBEAOCHIU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 371.85, ALogP 3.57, HBA 7, HBD 1, PSA 77.97, QED 0.67
Compound (SMILES): N#Cc1ccc(N(CCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: HUZOQLAYVLECGM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.49, ALogP 1.79, HBA 9, HBD 1, PSA 127.13, QED 0.55
Compound (SMILES): N#Cc1ccc(N(CCSc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1
InChIKey: JQAWXNMZMUUFPR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.93, ALogP 2.45, HBA 9, HBD 1, PSA 127.13, QED 0.52
Compound (SMILES): N#Cc1ccc(N(CCCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: ASTHETADXNXYKI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 2.18, HBA 9, HBD 1, PSA 127.13, QED 0.4
Compound (SMILES): N#Cc1ccc(N(CCCCCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: LOZNRCNWHBHXJN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 2.96, HBA 9, HBD 1, PSA 127.13, QED 0.34
Compound (SMILES): N#Cc1ccc(N(CCCS(=O)(=O)c2ccc(O)cc2)n2cnnc2)cc1
InChIKey: GNPISPYWDWZMBC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.43, ALogP 1.99, HBA 8, HBD 1, PSA 112.11, QED 0.66
Compound (SMILES): N#Cc1ccc(N(CC2CCc3cc(OS(N)(=O)=O)ccc3C2)n2cnnc2)cc1
InChIKey: ILDRPLIIWNNAIA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.49, ALogP 1.81, HBA 8, HBD 1, PSA 127.13, QED 0.64
Compound (SMILES): N#Cc1ccc(N(Cc2ccc3cc(OS(N)(=O)=O)ccc3c2)n2cnnc2)cc1
InChIKey: INKOOSJQIJJYGB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase in JEG-3 cells using [1beta-3H]androstenedione as substarte incubated for 3 hr by scintillation counting analysis
Measurement: IC50 = 62517.27 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.45, ALogP 2.36, HBA 8, HBD 1, PSA 127.13, QED 0.51
Compound (SMILES): N#Cc1ccc(N(Cc2ccc3c(Cl)c(OS(N)(=O)=O)ccc3c2)n2cnnc2)cc1
InChIKey: ZKZPGLHMNDLJIP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.9, ALogP 3.01, HBA 8, HBD 1, PSA 127.13, QED 0.47
Compound (SMILES): N#Cc1ccc(N(Cc2ccc3c(Br)c(OS(N)(=O)=O)ccc3c2)n2cnnc2)cc1
InChIKey: JYNPCVCDJFZCMT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 499.35, ALogP 3.12, HBA 8, HBD 1, PSA 127.13, QED 0.43
Compound (SMILES): N#Cc1ccc(N(CCn2ccc3cc(OS(N)(=O)=O)ccc32)n2cnnc2)cc1
InChIKey: SKWPJNYSMVJSHG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 423.46, ALogP 1.66, HBA 9, HBD 1, PSA 132.06, QED 0.48
Compound (SMILES): Cn1cc(CCN(c2ccc(C#N)cc2)n2cnnc2)c2cc(OS(N)(=O)=O)ccc21
InChIKey: DBWPLISNGRLIEQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 437.49, ALogP 1.74, HBA 9, HBD 1, PSA 132.06, QED 0.47
Compound (SMILES): N#Cc1ccc(N(CCc2coc3ccc(OS(N)(=O)=O)cc23)n2cnnc2)cc1
InChIKey: MLFXPOYOMCTETM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.44, ALogP 1.99, HBA 9, HBD 1, PSA 140.27, QED 0.47
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccccc2)c1
InChIKey: VQGQIJBFJLZQES-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 334.45, ALogP 4.28, HBA 5, HBD 0, PSA 54.5, QED 0.7
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: QBOGXRFDZUJAMW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 429.53, ALogP 2.86, HBA 8, HBD 1, PSA 123.89, QED 0.61
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccc(OS(N)(=O)=O)c(Cl)c2)c1
InChIKey: LHZMIZLRMZEQAE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.97, ALogP 3.51, HBA 8, HBD 1, PSA 123.89, QED 0.57
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccc(OS(N)(=O)=O)c(Br)c2)c1
InChIKey: OYRNXFDENRWGED-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.42, ALogP 3.62, HBA 8, HBD 1, PSA 123.89, QED 0.52
Compound (SMILES): N#CC1(c2cc(Cn3cncn3)cc(Sc3ccc(OS(N)(=O)=O)cc3)c2)CCC1
InChIKey: OEPMUAVYVOYMNS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.54, ALogP 3.01, HBA 8, HBD 1, PSA 123.89, QED 0.6
Compound (SMILES): N#CC1(c2cc(Cn3cncn3)cc(Sc3ccc(OS(N)(=O)=O)c(Cl)c3)c2)CCC1
InChIKey: TVPFTVLKZXXRDE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 97.05 nM (pChEMBL 7.010000228881836)
Descriptors: MW 475.98, ALogP 3.66, HBA 8, HBD 1, PSA 123.89, QED 0.55
Compound (SMILES): N#CC1(c2cc(Cn3cncn3)cc(Sc3ccc(OS(N)(=O)=O)cc3)c2)CC1
InChIKey: CUOGXNDRPPJUAC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 427.51, ALogP 2.62, HBA 8, HBD 1, PSA 123.89, QED 0.61
Compound (SMILES): CC(C)(C#N)c1cc(Cn2cncn2)cc(Oc2ccc(OS(N)(=O)=O)cc2)c1
InChIKey: NMFLKXGXCQNSCG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 413.46, ALogP 2.5, HBA 8, HBD 1, PSA 133.12, QED 0.63
Compound (SMILES): CC(C)(C#N)c1cc(/C=C/c2ccc(OS(N)(=O)=O)cc2)cc(Cn2cncn2)c1
InChIKey: ZZDNFXFMCLATNS-ONEGZZNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 423.5, ALogP 2.88, HBA 7, HBD 1, PSA 123.89, QED 0.58
Compound (SMILES): CC(C)n1c(C2CCCN(C(=O)c3ccnc(N(C)C)c3)C2)nc2ccccc21
InChIKey: CHMCHPZUHRZOHF-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in rat RBL2H3 cells assessed as inhibition of PK1-stimulated intracellular calcium release incubated for 10 mins prior to PK1 stimulation by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 391.52, ALogP 4.1, HBA 5, HBD 0, PSA 54.26, QED 0.67
Compound (SMILES): CCn1cc(C(=O)N2CCCC(c3cc4ccccc4n3C(C)C)C2)cn1
InChIKey: BFJXCJBBYLHASN-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in rat RBL2H3 cells assessed as inhibition of PK1-stimulated intracellular calcium release incubated for 10 mins prior to PK1 stimulation by FLIPR assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 364.49, ALogP 4.46, HBA 4, HBD 0, PSA 43.06, QED 0.69
Compound (SMILES): CNc1cc(C(=O)N2CCCC(c3[nH]c4ccccc4c3C)C2)cnn1
InChIKey: AMUUGXAENFXABO-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in rat RBL2H3 cells assessed as inhibition of PK1-stimulated intracellular calcium release incubated for 10 mins prior to PK1 stimulation by FLIPR assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.44, ALogP 3.33, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): CCn1c(C2CCCN(C(=O)c3cn(C)nc3N)C2)cc2cc(Cl)ccc21
InChIKey: DIEDLVNTPMBIMI-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in rat RBL2H3 cells assessed as inhibition of PK1-stimulated intracellular calcium release incubated for 10 mins prior to PK1 stimulation by FLIPR assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.9, ALogP 3.65, HBA 5, HBD 1, PSA 69.08, QED 0.75
Compound (SMILES): CNc1cc(C(=O)N2CCCC(F)(c3ncc(Cl)cc3C)C2)ccn1
InChIKey: KJJXBCYIKIOANE-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in rat RBL2H3 cells assessed as inhibition of PK1-stimulated intracellular calcium release incubated for 10 mins prior to PK1 stimulation by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 362.84, ALogP 3.58, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): COC1(c2ncc(Cl)cc2C)CCCN(C(=O)c2cn(C)nc2N)C1
InChIKey: QEFYFIUAJYQZIA-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in rat RBL2H3 cells assessed as inhibition of PK1-stimulated intracellular calcium release incubated for 10 mins prior to PK1 stimulation by FLIPR assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 363.85, ALogP 2.14, HBA 6, HBD 1, PSA 86.27, QED 0.9
Compound (SMILES): COc1ccc(NCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: AYASVQUVBANNHG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 364.49, ALogP 3.41, HBA 4, HBD 2, PSA 43.53, QED 0.67
Compound (SMILES): Brc1ccc(NCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: CCHNZOHVOULQIT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.36, ALogP 4.16, HBA 3, HBD 2, PSA 34.3, QED 0.64
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(OC)cc1
InChIKey: QYPRFHORBTUPLV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.57, ALogP 4.21, HBA 4, HBD 1, PSA 34.74, QED 0.58
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)c1ccc(Br)cc1
InChIKey: VCGDITFNZVUQSJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.44, ALogP 4.96, HBA 3, HBD 1, PSA 25.51, QED 0.52
Compound (SMILES): COc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: JRCIDJCJKJDOSJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 378.52, ALogP 3.45, HBA 4, HBD 2, PSA 43.53, QED 0.63
Compound (SMILES): Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MLPGCAWHLVVATJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.39, ALogP 4.2, HBA 3, HBD 2, PSA 34.3, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(OC)cc1
InChIKey: KYSNHZPEWJTUAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.6, ALogP 4.25, HBA 4, HBD 1, PSA 34.74, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
InChIKey: XZUUIMQQOCYISH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.47, ALogP 5.01, HBA 3, HBD 1, PSA 25.51, QED 0.48
Compound (SMILES): COc1ccc(CNCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: HZFVOEDJAMLOAK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.52, ALogP 3.08, HBA 4, HBD 2, PSA 43.53, QED 0.59
Compound (SMILES): Brc1ccc(CNCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: JNZRXFXWSIACHM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 427.39, ALogP 3.84, HBA 3, HBD 2, PSA 34.3, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)Cc1ccc(OC)cc1
InChIKey: WMJUHVXPQPZNMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 420.6, ALogP 4.21, HBA 4, HBD 1, PSA 34.74, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)Cc1ccc(Br)cc1
InChIKey: PHSMQRWSBVFISF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 469.47, ALogP 4.96, HBA 3, HBD 1, PSA 25.51, QED 0.48
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIKey: WOQONCRZLPNXNO-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 446.51, ALogP 2.48, HBA 7, HBD 1, PSA 106.76, QED 0.72
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIKey: BNUMSXVKMRFWBM-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.52, ALogP 2.96, HBA 7, HBD 1, PSA 89.69, QED 0.74
Compound (SMILES): Cc1c(CCN2CCC3(CC2)CC(=O)N(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIKey: XPZUKKPVOPWXJD-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.51, ALogP 2.99, HBA 6, HBD 0, PSA 86.53, QED 0.69
Compound (SMILES): Cc1nc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)ccc1C#N
InChIKey: DAEXRDGKBMPMOR-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.55, ALogP 3.27, HBA 7, HBD 1, PSA 89.69, QED 0.72
Compound (SMILES): Cc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)ncc1C#N
InChIKey: CMPPQNAHOYGQKY-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human Kir1.1 expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.55, ALogP 3.27, HBA 7, HBD 1, PSA 89.69, QED 0.72