lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: PGDYOGMNQCUWMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 531.66, ALogP 1.64, HBA 14, HBD 0, PSA 119.41, QED 0.25
Compound (SMILES): COc1nsnc1OCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: IMKYINSUEJXTJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.5, ALogP 1.59, HBA 11, HBD 0, PSA 91.72, QED 0.55
Compound (SMILES): COc1nsnc1OCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: DMFXETUOWLUQID-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.55, ALogP 1.61, HBA 12, HBD 0, PSA 100.95, QED 0.42
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCO)C1
InChIKey: ZSNOBCQCTZOWGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 373.48, ALogP 0.68, HBA 9, HBD 1, PSA 86.17, QED 0.51
Compound (SMILES): COc1nsc(OCCOCCOCCOCCOc2nsnc2C2C=CCCN2C)n1
InChIKey: PUNXWODWMDLZDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.6, ALogP 1.84, HBA 13, HBD 0, PSA 110.18, QED 0.26
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: VQOOAQMFUGGWKX-HTAPYJJXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB2 receptor in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.4, ALogP 6.08, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: CNXHSGKYYXSHMP-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.95, ALogP 6.44, HBA 3, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): O=C1C2C(O)CCN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: UCFITUSUJMLGAM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 327.3, ALogP 1.65, HBA 5, HBD 1, PSA 103.99, QED 0.51
Compound (SMILES): O=C1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: UCFITUSUJMLGAM-KGLIPLIRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR in MDA453 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 327.3, ALogP 1.65, HBA 5, HBD 1, PSA 103.99, QED 0.51
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QLYKJCMUNUWAGO-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R F200L mutant expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NO
InChIKey: GPMWEYVOEWNYSK-QMMMGPOBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 196.21, ALogP -0.23, HBA 4, HBD 4, PSA 95.58, QED 0.4
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): O=C1[C@H]2[C@@H]3CC[C@@H](C3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: UFRUVBUFURRQGP-OHUAYANFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.34, ALogP 3.07, HBA 4, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): N#Cc1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12
InChIKey: NHBIWLQQJPSMNP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 307.31, ALogP 1.61, HBA 4, HBD 1, PSA 84.64, QED 0.81
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)N3C2=O)c2ccccc12
InChIKey: GJUHMTILINLNQN-BTJLNZGRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 3.03, HBA 3, HBD 0, PSA 64.41, QED 0.76
Compound (SMILES): O=C1C2CCCN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: PLZDCNWTFFRNNK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 311.3, ALogP 2.68, HBA 4, HBD 0, PSA 83.76, QED 0.48
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ccccc12
InChIKey: NHBIWLQQJPSMNP-CABCVRRESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR in MDA453 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 307.31, ALogP 1.61, HBA 4, HBD 1, PSA 84.64, QED 0.81
Compound (SMILES): COc1cccc(Cn2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c1
InChIKey: SVFXUUPHSNMZMU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.87, ALogP 5.69, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc(-c3ccc(C(C)(C)C)cc3)cc2C1C(C#N)C(=O)OCC
InChIKey: YPAREPRLKQASKG-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bclw by FP assay
Measurement: Ki = 20310 nM (pChEMBL 4.690000057220459)
Descriptors: MW 462.55, ALogP 4.56, HBA 7, HBD 1, PSA 111.64, QED 0.63
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: VGSWLEUZIXJPTF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.37, ALogP 2.48, HBA 7, HBD 1, PSA 117.46, QED 0.42
Compound (SMILES): COc1cccc2c1-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN)C2=O
InChIKey: ADPVBVVWMQETHS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human recombinant TDP1 assessed as hydrolysis of N14Y to N14P after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.37, ALogP 2.48, HBA 7, HBD 1, PSA 117.46, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccccc1)CCCC3
InChIKey: POYFPBLOVRVCKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 363.46, ALogP 3.94, HBA 5, HBD 2, PSA 77.24, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(F)cc1)CCCC3
InChIKey: RDDFBAPIHCKOCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.45, ALogP 4.08, HBA 5, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): COc1cc(O)cc(CCc2ccc(O)c(OC)c2)c1
InChIKey: BMSPEISBKGSBTR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS (unknown origin)
Measurement: IC50 = 32230 nM (pChEMBL 4.489999771118164)
Descriptors: MW 274.32, ALogP 2.9, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccccc1[N+](=O)[O-])CCCC3
InChIKey: OWDDOOZVDQHYQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 408.46, ALogP 3.85, HBA 7, HBD 2, PSA 120.38, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc([N+](=O)[O-])c1)CCCC3
InChIKey: CWDRVGKNJWGVJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.46, ALogP 3.85, HBA 7, HBD 2, PSA 120.38, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc([N+](=O)[O-])cc1)CCCC3
InChIKey: QTWUJCCPMWZOOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.46, ALogP 3.85, HBA 7, HBD 2, PSA 120.38, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(C)cc1)CCCC3
InChIKey: QTVIWMLMXFVZIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.49, ALogP 4.25, HBA 5, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@H]3C[C@@H](CP(=O)(O)O)O[C@H]32)c(=O)[nH]c1=O
InChIKey: SOWJATAUUILJHD-PORUNHMFSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human thymidine phosphorylase by continuous spectrophotometric assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 362.27, ALogP -1.31, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccccc1OC)CCCC3
InChIKey: RYUHYOLRLQUVHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc(OC)c1)CCCC3
InChIKey: SCKWNQRIZNNYFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CCCc1ccc2c(c1)C(C(C#N)C(=O)OCC)C(C(=O)OCC)=C(N)O2
InChIKey: PILQZIAJJPUYDZ-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bclw by FP assay
Measurement: Ki = 56690 nM (pChEMBL 4.25)
Descriptors: MW 372.42, ALogP 2.55, HBA 7, HBD 1, PSA 111.64, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc(-c3ccccc3)cc2C1C(C#N)C(=O)OCC
InChIKey: BVRLTSITWMBXTQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bclw by FP assay
Measurement: Ki = 41180 nM (pChEMBL 4.380000114440918)
Descriptors: MW 406.44, ALogP 3.27, HBA 7, HBD 1, PSA 111.64, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc(C3CCCC3)cc2C1C(C#N)C(=O)OCC
InChIKey: QVLJEJGYBPEKCU-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Binding affinity to Bclw by FP assay
Measurement: Ki = 30810 nM (pChEMBL 4.510000228881836)
Descriptors: MW 398.46, ALogP 3.26, HBA 7, HBD 1, PSA 111.64, QED 0.73
Compound (SMILES): c1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): N#Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): N#Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: LDWPOKRYKSONRV-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): N/C(=N/O)c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: BRFWSJMNTHJXBN-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 247.3, ALogP -0.03, HBA 5, HBD 3, PSA 86.77, QED 0.3
Compound (SMILES): c1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: YKOUMOZMCMIKMG-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): NC(=O)c1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): COc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: IQCDZVRYLPBQRD-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): c1ncc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: XJFDNBHNRYAQBA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): c1ncc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(NCCc3ccc(O)cc3)ccc(NCCc3ccc(O)cc3)c21
InChIKey: UUJHFIBEJJLZBF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 46109.1 nM (pChEMBL 4.340000152587891)
Descriptors: MW 478.55, ALogP 5.18, HBA 6, HBD 4, PSA 98.66, QED 0.25
Compound (SMILES): Cc1cn(CCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: SLJLMYFAIDHROH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 454.57, ALogP 5.02, HBA 4, HBD 1, PSA 64.09, QED 0.27
Compound (SMILES): Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: POQKPOUSJVGFHD-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 468.6, ALogP 5.41, HBA 4, HBD 1, PSA 64.09, QED 0.24
Compound (SMILES): Cc1cn(CCCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: MYFJLJCVSVNEDV-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.62, ALogP 5.8, HBA 4, HBD 1, PSA 64.09, QED 0.2
Compound (SMILES): Cc1cn(CCCCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: SFNKSIIBUILCIH-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 496.65, ALogP 6.19, HBA 4, HBD 1, PSA 64.09, QED 0.18
Compound (SMILES): Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: XTVPTIAFWYQSSW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 456.54, ALogP 3.87, HBA 5, HBD 1, PSA 73.32, QED 0.29
Compound (SMILES): Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: GIJJDOJZHPGHJQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.04, ALogP 6.07, HBA 4, HBD 1, PSA 64.09, QED 0.2
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-WLSIYKJHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
InChIKey: KFFXNJCFHDAUNV-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.59, ALogP 4.81, HBA 5, HBD 1, PSA 76.98, QED 0.32
Compound (SMILES): Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2cc[n+](C)cc2)c(=O)[nH]c1=O.[I-]
InChIKey: AMVWVJCOVOKTRR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 484.62, ALogP 4.24, HBA 4, HBD 1, PSA 67.97, QED 0.26
Compound (SMILES): C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: XDAOLTSRNUSPPH-XMMPIXPASA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.49, ALogP 4.97, HBA 9, HBD 0, PSA 101.12, QED 0.3
Compound (SMILES): Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: YEMQPAHBMSLZJE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 490.99, ALogP 4.52, HBA 5, HBD 1, PSA 73.32, QED 0.26
Compound (SMILES): Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
InChIKey: FALXHDVQJVMXGK-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 457.53, ALogP 3.27, HBA 6, HBD 1, PSA 86.21, QED 0.37
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: REWNSLVXVLBEQF-HJWRWDBZSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 472.97, ALogP 5.06, HBA 4, HBD 1, PSA 64.09, QED 0.29
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
InChIKey: FVXBVGUSRQAIDN-HJWRWDBZSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.52, ALogP 3.8, HBA 5, HBD 1, PSA 76.98, QED 0.42
Compound (SMILES): C[C@]1(COc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: GPWIINYCHXCGQH-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in formation of 6beta-hydroxytestosterone from testosterone after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.26, ALogP 2.92, HBA 7, HBD 0, PSA 88.65, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(C(OCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: RGICYNKHSDSDTE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.65, ALogP 4.77, HBA 5, HBD 2, PSA 93.19, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(C(OC/C=C\Cn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: UOCXTBVLUKRGQL-KTKRTIGZSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 495.58, ALogP 3.77, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): Cc1cn(CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: DXTYLRAYPFWVTI-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 426.52, ALogP 4.24, HBA 4, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(OC)cc1)CCCC3
InChIKey: ZNRGREFWBCWZAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): Brc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): COc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Clc1ccc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: QIEQHELVMOSWLZ-YSSFQJQWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 627.6, ALogP 2.8, HBA 7, HBD 7, PSA 191.19, QED 0.07
Compound (SMILES): Brc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: VRIYWCYUXQMBTC-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 203.29, ALogP 1.19, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: RLDZHJFLIIOAIL-FKBYEOEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 586.76, ALogP 2.13, HBA 7, HBD 7, PSA 191.19, QED 0.07
Compound (SMILES): Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): COc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): CC1c2ccccc2CN1CC1=NCCN1
InChIKey: SGOFAUSEYBZKDQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.3, ALogP 1.56, HBA 3, HBD 1, PSA 27.63, QED 0.81
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIKey: JKPOACVGQYPLBU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.43, ALogP 5.11, HBA 3, HBD 1, PSA 42.23, QED 0.58
Compound (SMILES): Cc1ccc(O)c(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1
InChIKey: VGCGSAUUQCQDAY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.44, ALogP 4.68, HBA 4, HBD 2, PSA 62.46, QED 0.63
Compound (SMILES): CC(/C=N/NC(=N)N)=N\NC(=N)N
InChIKey: MXWHMTNPTTVWDM-NXOFHUPFSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 184.21, ALogP -1.69, HBA 4, HBD 6, PSA 148.52, QED 0.18
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIKey: PVYTWCNJUWKUOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 437.43, ALogP 4.81, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COc1ccc(C)c(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1
InChIKey: NZKHJRBHEWBIFL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.47, ALogP 4.98, HBA 4, HBD 1, PSA 51.46, QED 0.6
Compound (SMILES): Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIKey: IRSCQMHQWWYFCW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.23, ALogP -1.97, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cc(F)ccc1O
InChIKey: DOSZIFWFKFJGQL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.41, ALogP 4.51, HBA 4, HBD 2, PSA 62.46, QED 0.59
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12
InChIKey: VRZVKIJRJRBQJT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.45, ALogP 4.03, HBA 6, HBD 2, PSA 101.66, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: GIBZLWRPPUSMTC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant progesterone receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 482.43, ALogP 4.24, HBA 6, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(c6ccccc6)CC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: HBMCAYMASSWIBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against Abl kinase
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 614.53, ALogP 7.76, HBA 8, HBD 1, PSA 86.79, QED 0.19
Compound (SMILES): Cc1ccc(O)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIKey: NECATTFIGHYGNH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.44, ALogP 4.68, HBA 4, HBD 2, PSA 62.46, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@@H](C)C(=O)[C@@H](C)C1)C(F)(F)F
InChIKey: FNAPHRONLYQVOG-RAKKMVLPSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.46, ALogP 3.95, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOCC1)C(F)(F)F
InChIKey: LMCRUPDOMZRUSW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 379.39, ALogP 3.13, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccc(F)cc1O
InChIKey: YUMWHZCQHQAPAQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 423.41, ALogP 4.51, HBA 4, HBD 2, PSA 62.46, QED 0.59
Compound (SMILES): Nc1cc(F)ccc1Nc1ccc2c(c1)OCc1ccccc1C2=O
InChIKey: WJPHGGBCZILPNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 334.35, ALogP 4.27, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(=O)CC1)C(F)(F)F
InChIKey: GXMLOARZGCYGOF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 391.41, ALogP 3.46, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)cc1)C(F)(F)F
InChIKey: GRBCNFHNMVJUEQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 387.37, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.77
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIKey: VMANCBCSTYKPPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of non-phosphorylated human N-terminal His-P38alpha overexpressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by Kinome scan method
Measurement: Kd = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 314.39, ALogP 4.34, HBA 3, HBD 2, PSA 55.12, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)s4)ccc23)c(Cl)cc1Cl
InChIKey: JIHWYZNENLBYIH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccnc1)C(F)(F)F
InChIKey: HHOKWSQIKSJHQJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 360.35, ALogP 3.69, HBA 4, HBD 1, PSA 47.28, QED 0.8
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@H](C)O[C@@H](C)C1)C(F)(F)F
InChIKey: YRAUBPBLFNFPPH-QKBJIULESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.45, ALogP 3.9, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: MEBNSJCLFXPYII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against Abl kinase
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 522.44, ALogP 6.17, HBA 7, HBD 1, PSA 77.56, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)o4)ccc23)c(Cl)cc1Cl
InChIKey: OFEUTPUQWISIIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.44, ALogP 6.17, HBA 7, HBD 1, PSA 77.56, QED 0.32
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@@H](C)O[C@@H](C)C1)C(F)(F)F
InChIKey: YRAUBPBLFNFPPH-FSWDVZBNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.45, ALogP 3.9, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F
InChIKey: JTIJBQLFJJJIJO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 415.43, ALogP 4.27, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ANUHLKPVOXDYSK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.46, ALogP 6.18, HBA 8, HBD 1, PSA 86.79, QED 0.29
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)nc1C)C(F)(F)F
InChIKey: DUKSLEMXBDETTE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 388.41, ALogP 4.31, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccc2c1OCC2
InChIKey: DKFBPHVUBSXDJB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 431.45, ALogP 4.6, HBA 4, HBD 1, PSA 51.46, QED 0.64
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)o4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: OUFLVWPNIHUMMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 552.46, ALogP 6.18, HBA 8, HBD 1, PSA 86.79, QED 0.29
Compound (SMILES): CN1CCN(Cc2cc(-c3ccc4c(Nc5ccc(Cl)cc5Cl)c(C#N)cnc4c3)co2)CC1
InChIKey: YMADISCUXMSNIF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.41, ALogP 6.16, HBA 6, HBD 1, PSA 68.33, QED 0.36
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOc2ccccc21)C(F)(F)F
InChIKey: IDCRMONFSJJBMN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.44, ALogP 4.69, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(=O)c2ccccc21)C(F)(F)F
InChIKey: VQMSYLLYQOARPD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.45, ALogP 4.89, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XWYMWLGPGRAJLM-MLCQCVOFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 462.59, ALogP 2.66, HBA 4, HBD 3, PSA 104.53, QED 0.59
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UKNQPDHAXSCGKL-ZJZGAYNASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP BIR3 domain expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.55