lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: ZADFRSASESDRFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 6.27 nM (pChEMBL 8.199999809265137)
Descriptors: MW 370.49, ALogP 3.4, HBA 4, HBD 0, PSA 39.41, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](CC3CC3)cc1)C2
InChIKey: APLNAOFQRVXISP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.52, ALogP 3.62, HBA 4, HBD 0, PSA 39.41, QED 0.65
Compound (SMILES): COCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: NVUGDYFHDGXOKY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.51, ALogP 2.86, HBA 5, HBD 0, PSA 48.64, QED 0.62
Compound (SMILES): CN(c1ccccc1)c1cc[n+](C[C@H]2C[C@@H]2C[n+]2ccc(N(C)c3ccccc3)cc2)cc1.[Br-].[Br-]
InChIKey: PXKVRBYNDNMODM-LBDKHHEASA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.6, ALogP 5.13, HBA 2, HBD 0, PSA 14.24, QED 0.36
Compound (SMILES): CN(c1cc[n+](Cc2cccc(C[n+]3ccc(N(C)c4cc(Cl)cc(Cl)c4)cc3)c2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-]
InChIKey: UBMSMRDODVKTDG-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 610.42, ALogP 8.51, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3CCCc2ccccc2)cc1
InChIKey: RKBLNKSFHNGJTO-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.48, ALogP 4.66, HBA 7, HBD 0, PSA 86.74, QED 0.18
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: DJUJAWIZQZPXTK-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 445.43, ALogP 5.09, HBA 7, HBD 0, PSA 86.74, QED 0.18
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccccc2O)cc1
InChIKey: DEZFDCMFAWHGOB-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 469.53, ALogP 5.45, HBA 8, HBD 1, PSA 106.97, QED 0.15
Compound (SMILES): Oc1ccc2oc(-c3ccc(O)c(Cl)c3)nc2c1
InChIKey: XCJCSWQYKSCDIH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3o2)c(Cl)c1
InChIKey: RDNJWPGDJWLTPJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): C#Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: UASSHNIRIMIZTA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 251.24, ALogP 2.89, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): Nc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: PTIQIHWOJDNCHH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.54, ALogP 4.75, HBA 3, HBD 1, PSA 32.5, QED 0.66
Compound (SMILES): C/C=C\c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: GBNLUWROABYNBX-IHWYPQMZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 267.28, ALogP 3.94, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccnc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: IKLSTZJKPLQBND-CLOONOSVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 612.76, ALogP 4.45, HBA 9, HBD 4, PSA 150.48, QED 0.15
Compound (SMILES): N#Cc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: NOWZYYMLAYACEW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.52, ALogP 4.6, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2ccnc(Cl)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: XYVHJUXIUAARMN-QUCCMNQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 517.03, ALogP 4.41, HBA 7, HBD 2, PSA 119.51, QED 0.3
Compound (SMILES): C[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-DLYUKWCDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): Oc1ccc2nc(-c3cccc(O)c3O)oc2c1
InChIKey: MRXLNZKXLFWEGB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: QSWPVNMCVFYCHT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): O=Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: RVKNUINNULNHGO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 255.23, ALogP 2.72, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): CC(C)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: XMPVRZGJAQOXGV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 269.3, ALogP 4.03, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCCSc2nccn2C)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: WUDSSAUYTSZWEU-GGAORHGYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 528.72, ALogP 5.19, HBA 7, HBD 2, PSA 102.32, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CC1(O)CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: OFQUUTKEKIIUJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.6, ALogP 3.85, HBA 5, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): [Br-].[Br-].c1cc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)ccc1C[n+]1ccc(N2CCCC2)cc1
InChIKey: CJGZBYJSVUWHMQ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 476.67, ALogP 5.23, HBA 2, HBD 0, PSA 14.24, QED 0.34
Compound (SMILES): COc1ccccc1Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIKey: XEFUKNBCEIGCIB-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.46, ALogP 4.08, HBA 8, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): Cc1cn2c3c(cccc13)C(=O)NCC2
InChIKey: JRCJWEHAUDLWIE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 200.24, ALogP 1.69, HBA 2, HBD 1, PSA 34.03, QED 0.69
Compound (SMILES): O=C1NCCn2cc(I)c3cccc1c32
InChIKey: BQQZPTFXOIOELM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.11, ALogP 1.99, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): O=C1NCCn2c(-c3ccc(F)cc3)c(/C=N/O)c3cccc1c32
InChIKey: DZFLWZCKPVJFAH-UFFVCSGVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 323.33, ALogP 3, HBA 4, HBD 2, PSA 66.62, QED 0.43
Compound (SMILES): C=CCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: XQORYXRHJJULMI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 267.28, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CSc2nccs2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KOQZGLVGWPESGS-QUCCMNQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.69, ALogP 5.14, HBA 7, HBD 2, PSA 97.39, QED 0.29
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: CVPIODMUJGOHDH-LURJTMIESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 303.37, ALogP 0.5, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): CSCC[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: RYZHAZRYCADWGS-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.49, ALogP 1.24, HBA 5, HBD 4, PSA 121.85, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: XLMNAJDPYXDADN-AWEZNQCLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.46, ALogP 1.73, HBA 4, HBD 4, PSA 121.85, QED 0.35
Compound (SMILES): COC(=O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: WOPMHDJYORWLHT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 285.26, ALogP 2.69, HBA 6, HBD 2, PSA 92.79, QED 0.7
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(-c4cccs4)c3o2)cc1
InChIKey: NWLIKAKSXLGUIS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 309.35, ALogP 4.63, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): Clc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1Cl
InChIKey: HKSYSGSKAZHNSO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 437.41, ALogP 6.48, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2nc(-c3ccccc3)cs2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CFULYHZUCDEVKW-RDGATRHJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 563.72, ALogP 6.09, HBA 7, HBD 2, PSA 106.62, QED 0.23
Compound (SMILES): COc1ccccc1-c1ccccc1Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIKey: JRJYSQRFSNQHIP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 483.55, ALogP 5.75, HBA 8, HBD 0, PSA 95.97, QED 0.12
Compound (SMILES): CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(C)cc1
InChIKey: UDCHSEYNPLSYCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.56, ALogP 3.46, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2cccs2)cc1
InChIKey: FALPNWUGUXVWDF-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.56, ALogP 5.8, HBA 8, HBD 0, PSA 86.74, QED 0.13
Compound (SMILES): CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1cccc2ccccc12
InChIKey: VIHWGEIFRYBTRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 438.59, ALogP 4.31, HBA 4, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(N)c4)c3)c[nH]c12
InChIKey: KDYJYGTZHCVDAG-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 528.66, ALogP 2.82, HBA 7, HBD 5, PSA 154.38, QED 0.16
Compound (SMILES): O=S(=O)(Nc1cccc([C@@H](O)CNCCc2c[nH]c3c(OCc4ccccc4)cccc23)c1)c1cccs1
InChIKey: KAVSWSLFONVWBQ-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 547.7, ALogP 5.47, HBA 6, HBD 4, PSA 103.45, QED 0.16
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC3[C@H](N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: YNZDGOSUPLZXLU-JZGSEIKYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.68, ALogP 4.47, HBA 6, HBD 2, PSA 97.98, QED 0.43
Compound (SMILES): Oc1ccc2cc(-c3nc4cc(O)ccc4o3)ccc2c1
InChIKey: PRBSKPRGLMJEEA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2cc(-c3nc4ccc(O)cc4o3)ccc2c1
InChIKey: PZIKVWJRAOMJDU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: HAJLUVJLYDPZOH-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Binding to holo-S100B protein
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.76, ALogP 2.4, HBA 3, HBD 5, PSA 114.85, QED 0.34
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)ccc1Cl
InChIKey: OEYULIWTDFITKX-LSFURLLWSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Binding to holo-S100B protein
Measurement: Kd = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 419.22, ALogP 5.1, HBA 5, HBD 3, PSA 112.13, QED 0.38
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccs3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: MHZUEPXBTVAPLN-JPYJTQIMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 617.8, ALogP 5.11, HBA 9, HBD 4, PSA 137.59, QED 0.14
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)Oc2cccc3c(C[C@@H](C)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4)c[nH]c23)cc1
InChIKey: WKBLQNSAOBQMPB-PIKZIKFNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-2 adrenergic receptor
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 683.83, ALogP 5.23, HBA 10, HBD 4, PSA 163.89, QED 0.09
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3ccc(C(=O)O)cc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: BSGXQRKXXHVKLG-BCHFMIIMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 655.78, ALogP 4.75, HBA 9, HBD 5, PSA 174.89, QED 0.11
Compound (SMILES): CN(C)Cc1ccccc1Oc1ccc(I)cc1N
InChIKey: FXPKVPDERQMXMV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human cloned SERT expressed in HEK293 cells
Measurement: Ki = 0.171 nM (pChEMBL 9.770000457763672)
Descriptors: MW 368.22, ALogP 3.73, HBA 3, HBD 1, PSA 38.49, QED 0.66
Compound (SMILES): COc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: OJXPLQHNSXCXEB-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.6, ALogP 3.9, HBA 6, HBD 4, PSA 103.45, QED 0.26
Compound (SMILES): O=C1NCCn2c(-c3cccc(Cn4cccc4)c3)cc3cccc1c32
InChIKey: GHZKAWUMZVOORN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 341.41, ALogP 3.9, HBA 3, HBD 1, PSA 38.96, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: XQQUQIZBUDDTEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 276.34, ALogP 3.36, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): Cc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: UMSIWKZKVTVJRC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 294.33, ALogP 3.5, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): COc1cc2cc(C(=O)C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: UOILNRQOHGAVRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.54, ALogP 5.08, HBA 4, HBD 0, PSA 35.53, QED 0.42
Compound (SMILES): COc1cc2cc(C3CC[N+](C)(Cc4ccccc4)CC3O)sc2cc1OC
InChIKey: GCIVIYYHFXJQEK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 19580 nM (pChEMBL 4.710000038146973)
Descriptors: MW 398.55, ALogP 4.41, HBA 4, HBD 1, PSA 38.69, QED 0.65
Compound (SMILES): CCn1c(C(=O)CC(=O)C(=O)OC)cc2cc3c(cc21)OCO3
InChIKey: TVRSUONJPPSNCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 317.3, ALogP 1.7, HBA 7, HBD 0, PSA 83.83, QED 0.36
Compound (SMILES): Oc1ccc2c(-c3noc4cc(O)ccc34)cccc2c1
InChIKey: WGTLZNFFTOQXMD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1
InChIKey: UYBIVRLEZVLKDU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc(-c2nc3cc(O)c(Cl)cc3o2)cc1F
InChIKey: RVDLICHTJSTYLR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 279.65, ALogP 3.7, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)CC12
InChIKey: PJYUGMQDFKZFAB-DUGVZXTISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 516.64, ALogP 4.4, HBA 5, HBD 2, PSA 94.74, QED 0.45
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC3[C@H](N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC4C5CC6CC(C5)CC4C6)CCCN3C2=O)cc1
InChIKey: JFEMEKUOHMARQZ-SRDVELTKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.8, ALogP 5.49, HBA 6, HBD 2, PSA 97.98, QED 0.32
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIKey: JOKSRMFADWQTKR-OZBPEYIMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 637.83, ALogP 5.74, HBA 6, HBD 2, PSA 97.98, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: UZCSGUXZTYSOQS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 276.25, ALogP 2.13, HBA 5, HBD 1, PSA 94.61, QED 0.67
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-SYQUUIDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-VKONIRKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-OMRVPHBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-QNRWOPMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: FDAYUVPANAYKHA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 270.22, ALogP 2.92, HBA 5, HBD 2, PSA 90.28, QED 0.71
Compound (SMILES): N#Cc1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
InChIKey: DEFIOUDVRMACDV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 270.22, ALogP 2.92, HBA 5, HBD 2, PSA 90.28, QED 0.71
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3cc(F)c(O)cc3F)oc12
InChIKey: CFWJVNLRGBKCLE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 289.24, ALogP 3.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): COc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: RMIUMOINQIRNDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.55, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3
InChIKey: IJZDWIRTPRBFOP-SXGWCWSVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 365.34, ALogP 2.97, HBA 6, HBD 2, PSA 97.99, QED 0.41
Compound (SMILES): Cn1cc(/C(O)=C/C(=O)C(=O)O)c2ccccc21
InChIKey: REOBSWPGEKPZIT-WDZFZDKYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 245.23, ALogP 1.73, HBA 4, HBD 2, PSA 79.53, QED 0.49
Compound (SMILES): C[C@@H]1C(=O)N(c2ccc(N(C)C)cc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: QDQIUSLGZRFQED-IGPNJXOFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.71, ALogP 4.71, HBA 6, HBD 2, PSA 97.98, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1)c1ccc([N+](=O)[O-])o1
InChIKey: ADYPJKNMIDVKIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.18, ALogP 1.84, HBA 5, HBD 1, PSA 98.27, QED 0.64
Compound (SMILES): CN1C(=O)Cc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc21
InChIKey: FWOCRPGNZYJWBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 389.5, ALogP 4.19, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): COc1cc2cc(C(=O)CC3CCC(O)C[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: ZFPAYSSATREUMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 468.64, ALogP 5.3, HBA 5, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CN(c1cc[n+](C[C@H]2C[C@@H]2C[n+]2ccc(N(C)c3cc(Cl)cc(Cl)c3)cc2)cc1)c1cc(Cl)cc(Cl)c1.[Br-].[Br-]
InChIKey: GZEWEDLNIUWHJY-OXIQQVKJSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.38, ALogP 7.75, HBA 2, HBD 0, PSA 14.24, QED 0.2
Compound (SMILES): Oc1ccc(-c2nc3cc(O)c(Br)cc3o2)cc1F
InChIKey: GQECSPMMKQGAOD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 324.11, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: DNOMWUYUDHLCAY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 253.26, ALogP 3.55, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: MQIMZDXIAHJKQP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 271.25, ALogP 3.69, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): O=C(OC1C2CC3CC(C2)CC1C3)[C@H](Cc1c[nH]c2ccccc12)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)CC12
InChIKey: OZILZCKVEVTMAQ-UTORUHMUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 594.76, ALogP 5.42, HBA 5, HBD 2, PSA 94.74, QED 0.34
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c4ccccc34)oc2c1
InChIKey: JOCGYNKOMBFRII-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2nc(-c3cccc4ccccc34)oc2c1
InChIKey: LYJKLNQQSXCGDI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 261.28, ALogP 4.35, HBA 3, HBD 1, PSA 46.26, QED 0.55
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1
InChIKey: BAAILVWEAXFTSF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 306.12, ALogP 3.67, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): Fc1ccc(CCN2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: ASCHJKMZVWSSIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 414.57, ALogP 5.35, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3cc(F)c(O)c(F)c3)oc12
InChIKey: UYGQKEDSTHAFKH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.24, ALogP 3.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCOCC3)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HVVUYPRHGMANTP-VWNXMTODSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 567.69, ALogP 3.59, HBA 9, HBD 2, PSA 131.98, QED 0.33
Compound (SMILES): C[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-LJKPUWHISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): Oc1ccc(-c2nc3cc(Cl)c(O)cc3o2)cc1
InChIKey: BXCKDNMAGMSBHF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(-c2nc3ccc(O)cc3o2)ccc1O
InChIKey: FCOFWWANNSORTL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.33, ALogP 4.2, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C(O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: YHIKKXSBOPIRNF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.23, ALogP 2.6, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): C=CCNC1CCc2ccc(O)cc2C1(C)C
InChIKey: VCIVOFCLVJZQQG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.34, ALogP 2.76, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): C=CCN(C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: RHQPASUQIGVBMR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 245.37, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: WWAPMMIEMXMZEG-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 504.72, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc(I)cc2)cc1
InChIKey: SCXRMDFZPCEWSK-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.33, ALogP 4.68, HBA 7, HBD 0, PSA 86.74, QED 0.12
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccc(F)cc3)cc1)C2
InChIKey: XFYXMNMVMKEVIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 438.54, ALogP 4.4, HBA 4, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): COC(=O)C[N+]1(C)CCC(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)CC1
InChIKey: NAOZAHRAUOKLTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.57, ALogP 3.1, HBA 6, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): [Br-].[Br-].c1c[n+](C[C@H]2C[C@@H]2C[n+]2ccc(N3CCCCC3)cc2)ccc1N1CCCCC1
InChIKey: IXYFIMSAUNVZLY-TVLOEWINSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 392.59, ALogP 3.58, HBA 2, HBD 0, PSA 14.24, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccc(F)c2)cc1
InChIKey: JNFDNOMPEWZZJS-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.42, ALogP 4.21, HBA 7, HBD 0, PSA 86.74, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccccc2)cc1
InChIKey: HLVDROLPPWIHMK-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.53, ALogP 5.74, HBA 7, HBD 0, PSA 86.74, QED 0.14
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1N(C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIKey: YWXSTYXWHKOZCD-KAVGSWPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.6, ALogP 6.71, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): CO[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: IGSNSHHFXGJMKP-NWDGAFQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP[gammaS] binding
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 221.3, ALogP 1.57, HBA 3, HBD 2, PSA 55.48, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CSc2ncccn2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: FQMJWWJUAGKGFB-CTNGQTDRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.65, ALogP 4.47, HBA 7, HBD 2, PSA 110.28, QED 0.24
Compound (SMILES): O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIKey: BMZCMTIGPMYJKO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of aldose reductase from pig lenses
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.76, ALogP 3.97, HBA 2, HBD 1, PSA 42.23, QED 0.79
Compound (SMILES): Clc1ccc(CN(Cc2ccc(Cl)cc2)c2nn[nH]n2)cc1
InChIKey: UOUXILZUBDIWQU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 14602 nM (pChEMBL 4.835999965667725)
Descriptors: MW 334.21, ALogP 3.71, HBA 4, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): Oc1cc(Br)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: GGHZQYDERZQJFP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.11, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3ccccc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: GCQVZQCNVVPWFA-IBVKSMDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 611.77, ALogP 5.05, HBA 8, HBD 4, PSA 137.59, QED 0.14
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)N(Cc3ccc(F)cc3)C2)cc1
InChIKey: KVWQMPXTOQRZSX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 482.62, ALogP 6.92, HBA 2, HBD 1, PSA 15.27, QED 0.29
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(O)c1
InChIKey: IKPSWASMXHHFSJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 319.43, ALogP 3.8, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CC(C)[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: FUTOZPRYRHXHHJ-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.42, ALogP 1.14, HBA 4, HBD 4, PSA 121.85, QED 0.37
Compound (SMILES): Oc1ccc(-c2nc3ccc(O)cc3o2)c(O)c1
InChIKey: FLDXQSCXJKEXJF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.61