lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)CC(C)(C)N2
InChIKey: RSVKCRGCARHPAC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 296.44, ALogP 5.29, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3C)cc21
InChIKey: CJZROCCAPJVVQO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 294.42, ALogP 5.2, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for functional response on CHO cells expressing cloned human 5-hydroxytryptamine 1A receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): C[C@@H](N)Cc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: VVHJUSGIUWQPIT-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 230.31, ALogP 2.38, HBA 2, HBD 2, PSA 51.04, QED 0.83
Compound (SMILES): O=C(Cc1cccnc1)OC12CC3CC(CC(C3)C1)C2
InChIKey: VTQPRCUJWNYUGC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 271.36, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(Br)c(C#N)s3)cc21
InChIKey: SVRCGCJRDDIWFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.29, ALogP 5.66, HBA 3, HBD 1, PSA 35.82, QED 0.71
Compound (SMILES): CC(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: BYONNYNHGZKZBP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 285.39, ALogP 3.7, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCCCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GGQDFJNNPVHTIK-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 525.88, ALogP 6.94, HBA 5, HBD 1, PSA 81.18, QED 0.16
Compound (SMILES): C[C@@H]1C(OC(=O)C(C)(C)c2cccnc2)CC2CC1C2(C)C
InChIKey: OGLBWWJBMOOWAU-SFLNLBOUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 301.43, ALogP 3.97, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): COc1ccccc1CNCCCCCC(=O)NCCCCCCCCNC(=O)CCCCCNCc1ccccc1OC
InChIKey: MMJRYNURNQIZRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 610.88, ALogP 6.28, HBA 6, HBD 4, PSA 100.72, QED 0.09
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)co3)cnc21
InChIKey: QSMDIKOFXUXFOR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic Acid Receptor beta (RAR beta)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 376.46, ALogP 5.45, HBA 4, HBD 1, PSA 76.22, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)s3)cnc21
InChIKey: STVFKJANDZRTDF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic Acid Receptor beta (RAR beta)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.52, ALogP 5.92, HBA 4, HBD 1, PSA 63.08, QED 0.6
Compound (SMILES): CCCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XVXKDOBLGHCVLT-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 497.82, ALogP 6.16, HBA 5, HBD 1, PSA 81.18, QED 0.2
Compound (SMILES): CCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZCSBZHLCTWWHTH-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.77, ALogP 5.38, HBA 5, HBD 1, PSA 81.18, QED 0.27
Compound (SMILES): C/C(=C\Cc1c(O)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O
InChIKey: MHSRNZSBNXFMLF-FPYGCLRLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 306.31, ALogP 2.43, HBA 5, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: LQIABJAVEVBDFW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane fractions of the rat pituitary
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 588.68, ALogP 6.87, HBA 7, HBD 0, PSA 60.77, QED 0.17
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(N)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: KOJMOHDUQCENEK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The compound was tested for the concentration to inhibit 50% of [125 I]leuprorelin binding to Leutinizing releasing hormone receptor in the membrane fractions of the rat pituitary
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 573.67, ALogP 6.45, HBA 7, HBD 1, PSA 77.56, QED 0.16
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(N2CCCCC2)nc1C(F)(F)F
InChIKey: SLJGPGQFDVGRJP-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.23, ALogP 5.04, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): CC(N)Cc1cn(C)c2ccc3c(c12)CCCO3
InChIKey: HPEOSNKVEAJRAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for functional response on CHO cells expressing cloned human 5-hydroxytryptamine 1A receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 2.39, HBA 3, HBD 1, PSA 40.18, QED 0.88
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2cccnc2)CC2CC1C2(C)C
InChIKey: GTRPAJWFXOHLDS-WXPVAWKNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCC)NC(=O)c1ccccc1
InChIKey: HPGZOBMWVCIJEN-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 508.66, ALogP 5.31, HBA 5, HBD 2, PSA 101.57, QED 0.3
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CCC1
InChIKey: IYANXPKCSGLCRO-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at low affinity state with 2 mM MgATP
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 305.81, ALogP 2.4, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): COc1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)n1
InChIKey: JNGKQOOMIKGFKT-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.13, ALogP 4.06, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CN(C(=O)c1cnc(Cl)nc1C(F)(F)F)c1cc(Cl)cc(Cl)c1
InChIKey: JWEDZQKRKLRVCT-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.57, ALogP 4.73, HBA 3, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc21
InChIKey: HQIJOUHEHNIFNR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic Acid Receptor beta (RAR beta)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.5, ALogP 6.4, HBA 1, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12
InChIKey: WCCYEJYTLNWYCC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human glycogen synthase kinase-3 beta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.18, ALogP 5.02, HBA 3, HBD 3, PSA 81.24, QED 0.32
Compound (SMILES): CC(C)(CNC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)CNC(=O)c1ccccc1
InChIKey: HTMCLXGHJGHVGZ-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.5, ALogP 2.97, HBA 5, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): CCCCCC(NC(=O)CCC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)CCC
InChIKey: NMRBYFIBVCAQJV-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 496.73, ALogP 5.84, HBA 5, HBD 2, PSA 101.57, QED 0.14
Compound (SMILES): CCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCC)NC(=O)c1ccccc1
InChIKey: FNQYNLSBEYGVCO-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 536.71, ALogP 6.09, HBA 5, HBD 2, PSA 101.57, QED 0.22
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)o3)cnc21
InChIKey: SVBKIYBFKGTMJL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic Acid Receptor beta (RAR beta)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 376.46, ALogP 5.45, HBA 4, HBD 1, PSA 76.22, QED 0.66
Compound (SMILES): CCC(CC)(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: MLHLEBGVBKWUDV-BMWKDGKBSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 329.48, ALogP 4.75, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CLAOSCDDLTTWAL-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.72, ALogP 4.6, HBA 5, HBD 1, PSA 81.18, QED 0.43
Compound (SMILES): C[C@@H]1C(OC(=O)C(C)(C)c2ccncc2)CC2CC1C2(C)C
InChIKey: DTHXYOOKKNMAKX-SFLNLBOUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.43, ALogP 3.97, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@@H]1CCC2C(C)(C)C3CC21CC[C@@]3(C)OC(=O)C(C)(C)c1cccnc1
InChIKey: QJVGPUYCCNEQKK-CLMAYEFCSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.55, ALogP 5.53, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 291.79, ALogP 2.01, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cnc21
InChIKey: RREMNJZTZUKGKQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic Acid Receptor beta (RAR beta)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.47, ALogP 5.19, HBA 3, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: SZPRVUSSTLSOHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 649.97, ALogP 6.97, HBA 7, HBD 3, PSA 106.83, QED 0.09
Compound (SMILES): CCCCNC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MOKNGVJROBEXLK-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.79, ALogP 4.95, HBA 4, HBD 2, PSA 83.98, QED 0.36
Compound (SMILES): NC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UUGWBWXXEMRPRH-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.68, ALogP 3.52, HBA 4, HBD 2, PSA 97.97, QED 0.6
Compound (SMILES): COc1ccccc1CNCCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCNCc1ccccc1OC
InChIKey: LNYHYEQQDYJOII-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 638.94, ALogP 6.96, HBA 6, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)c1cccnc1
InChIKey: UCAOECOTTLTKLR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 299.41, ALogP 3.87, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
InChIKey: DGAACZPYHKOXDE-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.77, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.19
Compound (SMILES): CCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)C(NC)C4
InChIKey: JIZBEENYXGKATF-PCYNRASCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 isolated from rat brain membrane was determined using [3H][Ile]-deltorphin as radioligand
Measurement: Ki = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 461.6, ALogP 4.56, HBA 5, HBD 1, PSA 56.79, QED 0.56
Compound (SMILES): CCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)NC(=O)c1ccccc1
InChIKey: CEAQLKDYOYEPQY-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.61, ALogP 4.53, HBA 5, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): CCC[C@@]12c3c(ccc(OC)c3OC)CC(NC)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@H]2C
InChIKey: FMSQTVFOKMCRNQ-ZMXNWCQNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 isolated from rat brain membrane was determined using [3H][Ile]-deltorphin as radioligand
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 477.65, ALogP 5.05, HBA 5, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): CCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)CC[C@@]2(OC)C(NC)C4
InChIKey: OYIKPBIRVBYLLZ-SSMLKLAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 isolated from rat brain membrane was determined using [3H][Ile]-deltorphin as radioligand
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 359.47, ALogP 2.78, HBA 5, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: SVKUGLALKUKGHJ-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.99, ALogP 5.36, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): CCCCNC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIKey: LFUDIDANQHSONW-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.67, ALogP 2.68, HBA 3, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: CSVCHLRIJQWBBH-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 369.65, ALogP 4.42, HBA 3, HBD 1, PSA 54.88, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cnc(Cl)nc1C(F)(F)F
InChIKey: PWXZZDGNHHNDLW-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.71, ALogP 4.02, HBA 3, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl
InChIKey: GCAVMNHOWDAVHA-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 695.6, ALogP 7.5, HBA 7, HBD 2, PSA 149.15, QED 0.13
Compound (SMILES): Cc1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)on1
InChIKey: PBXYDBFWGBYZJX-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 306.63, ALogP 2.7, HBA 5, HBD 1, PSA 80.91, QED 0.86
Compound (SMILES): CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: DDIIAJRLFATEEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 197.22, ALogP 0.46, HBA 3, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: JLOWJSCEKDRUFL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.65, ALogP 3.4, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1
InChIKey: CNSJDSROLZSDCN-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 626.71, ALogP 6.19, HBA 7, HBD 2, PSA 149.15, QED 0.16
Compound (SMILES): Cc1ccccc1C(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)c1ccccc1C
InChIKey: BFPDTPAHEKIKHN-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 654.77, ALogP 6.81, HBA 7, HBD 2, PSA 149.15, QED 0.14
Compound (SMILES): CCC[C@H](C)C1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4cccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: ZWGNEGKIHHCRAQ-XMFPHNBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 isolated from rat brain membrane was determined using [3H][Ile]-deltorphin as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 379.54, ALogP 4.34, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1
InChIKey: WWVKQTNONPWVEL-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 2.85, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(c1cnc(Cl)nc1C(F)(F)F)N(Cc1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: OPTIOIOLPFOMBK-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 460.67, ALogP 6.3, HBA 3, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1)C(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: AZTARPFJXYNPTC-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 632.8, ALogP 6.97, HBA 5, HBD 2, PSA 101.57, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)s1
InChIKey: PIMXIBRTRAINKM-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.71, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC1CSc2ccccc2N(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: YCJNWGCYYKYVTB-KHRIPDQGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against human cloned Bradykinin receptor B1 expressed in CHO cells using [3H]-bradykinin as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1066.21
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cncnc1C(F)(F)F
InChIKey: HXJGBHNFBUWWFW-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.1, ALogP 4.05, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)OCCc1ccccc1
InChIKey: TVFXDGFEJIQXBY-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 288.29, ALogP 3.76, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)OCCc1ccccc1
InChIKey: OQKRMXDGEFRBAJ-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccs3)cc21
InChIKey: BHNUPBIVKPEBRD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 255.39, ALogP 5.02, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(O)nc1C(F)(F)F
InChIKey: WAOXRUWLDSCAIB-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.1, ALogP 3.76, HBA 4, HBD 2, PSA 75.11, QED 0.86
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
InChIKey: MWIXIWILHMYRGD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.45, ALogP 4.65, HBA 4, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): CNCC/C=C/c1cccnc1
InChIKey: JUOSGGQXEBBCJB-GORDUTHDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Affinity for Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CN(C)c1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)n1
InChIKey: ZMWVLGJNQIYFBB-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.17, ALogP 4.12, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CC(C)(C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1)C(NC(=O)c1ccc(C#N)cc1)C1CC=CCC1
InChIKey: QMMNPJKVOZYGDW-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 634.78, ALogP 6.16, HBA 7, HBD 2, PSA 149.15, QED 0.18
Compound (SMILES): CCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)c1ccccc1
InChIKey: WYMWGQYFGRDOEW-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 564.77, ALogP 6.87, HBA 5, HBD 2, PSA 101.57, QED 0.13
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(C=O)s3)cc21
InChIKey: HWLNCOANDVUZLE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 283.4, ALogP 4.84, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCCC)NC(=O)c1ccccc1
InChIKey: KJWGUGYELVNALG-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 592.82, ALogP 7.65, HBA 5, HBD 2, PSA 101.57, QED 0.11
Compound (SMILES): CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
InChIKey: TYFOKKOWQOKKCH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of Adrenaline uptake in OCT2-expressing HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.51, ALogP 5.99, HBA 1, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(NC2CCCCC2)nc1C(F)(F)F
InChIKey: UJEMQSTUVYRJHK-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.26, ALogP 5.8, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(Nc2ccccc2)nc1C(F)(F)F
InChIKey: WNQPQTJPJTYUKX-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.21, ALogP 5.8, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): Nc1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)n1
InChIKey: XEQFXPQHQCSILM-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.12, ALogP 3.64, HBA 4, HBD 2, PSA 80.9, QED 0.87
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: QHXIAJIYLGAPSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 540.84, ALogP 6.05, HBA 6, HBD 4, PSA 66.58, QED 0.11
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: DCPJIWWEBRXADV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 568.89, ALogP 6.83, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): O=C(CC(CCc1ccccc1)NC(=O)c1ccccc1)OC(=O)CC(CCc1ccccc1)NC(=O)c1ccccc1
InChIKey: KLAQRURMKQJURT-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human leukocyte cathepsin G (h-CG)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 576.69, ALogP 5.7, HBA 5, HBD 2, PSA 101.57, QED 0.15
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC2CC(CO)=NO2)CC1
InChIKey: XQPJKVCGLUSCMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.43, ALogP 1.73, HBA 6, HBD 1, PSA 57.53, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3C(=O)c4ccccc4C3=O)o2)CC1
InChIKey: FQPYQERAUASZPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 431.49, ALogP 3.41, HBA 6, HBD 0, PSA 66.23, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC2CCN(C(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C2C1=O)C(N)=O
InChIKey: VBHQHDIZNTVKGN-IVBZIRHGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 947.17, ALogP -2.06, HBA 13, HBD 10, PSA 338.78, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-VYFUELDASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 2104 nM (pChEMBL 5.679999828338623)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIKey: SSQJFGMEZBFMNV-PMACEKPBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2NC(=O)Nc2ccccc2)c1
InChIKey: GVPPAUNFTPWQSI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 4.54, HBA 6, HBD 3, PSA 111.39, QED 0.44
Compound (SMILES): CNC(=O)Nc1nc2cc(N)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: QBBDXJPRXHFUCL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.38, ALogP 2.65, HBA 6, HBD 3, PSA 111.39, QED 0.66
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2ccccc2C2=N[C@H]3CCCC[C@@H]3N21
InChIKey: KLRMDPMJYLBCKY-IJXZTRCJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [125I]- RTI -55 binding at the Dopamine transporter sites on HEK-hDAT cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.84, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): NC(=O)c1c[nH]c2ccc(-c3ccc(Nc4nccc(-c5ccc(S(=O)(=O)N6CCNCC6)cc5)n4)cc3)cc12
InChIKey: VAYBIKAXZPWVBH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory activity against IKK2
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 553.65, ALogP 3.73, HBA 7, HBD 4, PSA 146.1, QED 0.24
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)N(C)C3=O)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: GQUVNJAOPRCORU-BVAGGSTKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.58, ALogP 3.17, HBA 7, HBD 3, PSA 148.83, QED 0.31
Compound (SMILES): C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1
InChIKey: VGYPZLGWVQQOST-JUERRSSISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 420.93, ALogP 5.22, HBA 5, HBD 2, PSA 83.83, QED 0.47
Compound (SMILES): c1cncc(OC[C@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-MRVPVSSYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Torpedo californica
UniProt: P02710
Assay: Compound was evaluated for its ability to displace [125 I]alpha-bungarotoxin (alpha-BgT) from torpedo alpha1-beta1-gamma1 electroplax
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COc1cccc2c1C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: YPRKQXGDPALXAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): OC1(c2ccc(Cl)cc2)c2cc(Cl)c(Cl)cc2C2=NCCN21
InChIKey: JOBHARMVZDXCRY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.64, ALogP 3.92, HBA 3, HBD 1, PSA 35.83, QED 0.84
Compound (SMILES): CSc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ISFPMZBOTSJQDY-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 429.56, ALogP 7.71, HBA 3, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): COc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: BPGNWJZOLVBWNC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in HEK cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 294.35, ALogP 2.35, HBA 4, HBD 1, PSA 45.06, QED 0.92
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3)C(=O)N[C@H](C#N)COCc2ccc(F)c(C(=O)O)c2)c1
InChIKey: CHYBHLSELYOETG-GJZUVCINSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.54, ALogP 3.75, HBA 7, HBD 3, PSA 137.75, QED 0.32
Compound (SMILES): Oc1ccc(C2(O)c3ccccc3C3=NCCCN32)cc1
InChIKey: NFNRNOMETYDQMI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 280.33, ALogP 2.05, HBA 4, HBD 2, PSA 56.06, QED 0.84
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: IJAQOHJCVHKRNN-RPBOFIJWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.53, ALogP 3.94, HBA 5, HBD 3, PSA 111.45, QED 0.4
Compound (SMILES): COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: IAUDUYJHOKBQLW-CFRMEGHHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 413.49, ALogP 7, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C(C)C)Oc1ccc(F)cc1-3
InChIKey: QXUJGHLIYHYUAH-WGARJPEWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 425.55, ALogP 8.11, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): CCCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HYKRMHHQPATRRG-YSMPRRRNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.55, ALogP 7.94, HBA 2, HBD 1, PSA 21.26, QED 0.46
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccccc2)c1
InChIKey: SSNVUEXJJQDRMC-RPBOFIJWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.52, ALogP 4.24, HBA 4, HBD 2, PSA 74.15, QED 0.52
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3(C)C)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: DJLOPBNMNYCRDV-SQHAQQRYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 541.6, ALogP 4.35, HBA 7, HBD 3, PSA 137.75, QED 0.3
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)N(C)C3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: YGLPUVVQJYSLJA-VPUSJEBWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.59, ALogP 3.53, HBA 6, HBD 3, PSA 131.76, QED 0.35
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(Cl)c(C(=O)O)c2)c1
InChIKey: IHOKXHNBNUTHMF-RDGATRHJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 491.98, ALogP 4.6, HBA 5, HBD 3, PSA 111.45, QED 0.36
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
InChIKey: MYDJWFCWWHPKCH-FBHDLOMBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 389.5, ALogP 7.05, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1Br)Oc1ccc(F)cc1-3
InChIKey: PLBNJBDMVLYMMO-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 462.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1F)Oc1ccc(F)cc1-3
InChIKey: PMTFOILKAFIZEU-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor A isoform using progesterone as radioligand
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(C(=O)O)cc2)c1
InChIKey: CYMHTKKOUMCVCF-RPBOFIJWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 457.53, ALogP 3.94, HBA 5, HBD 3, PSA 111.45, QED 0.4
Compound (SMILES): COc1cccc2c1C1=NCCN1C2(O)c1ccc(Cl)cc1
InChIKey: JIVIBEFNFXNPFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(O)(c1ccc(Cl)cc1)N1CCN=C21
InChIKey: LCWPWPFSABPKJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 314.77, ALogP 2.62, HBA 4, HBD 1, PSA 45.06, QED 0.93
Compound (SMILES): Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(F)c(C(=O)O)c2)c1
InChIKey: DRCHYIQEOVOYNJ-RDGATRHJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S (catS)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 475.52, ALogP 4.08, HBA 5, HBD 3, PSA 111.45, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-NSHDSACASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster clonal Alpha-1B adrenergic receptor
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73