lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: TZMFISJHWGELJA-HUXLDHJRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 649.77, ALogP 5.53, HBA 6, HBD 3, PSA 114.99, QED 0.15
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-SBSPUUFOSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: ABPAUEWHUKZUPD-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 652.57, ALogP 4.62, HBA 6, HBD 3, PSA 114.99, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: PWOFWVFUYSXALY-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.66, ALogP 4, HBA 6, HBD 3, PSA 114.99, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XGLRKMGBEOEUSM-WUXKFAKNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 3 receptor expressed in HEK293 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 853.96, ALogP 0.96, HBA 10, HBD 9, PSA 300.63, QED 0.04
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(Cc6ccccc6)CC5)c4)ccc3F)c2)CCN1.[I-]
InChIKey: HCWDCKCUMMSAAH-CZCBIWLKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 620.84, ALogP 5.68, HBA 4, HBD 2, PSA 47.61, QED 0.22
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H]([n+]4ccc(C(N)=O)cc4)[C@H](O)[C@@H]3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1.[Cl-]
InChIKey: SKNHWAODGWLASX-QYNDWVFMSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 923.75, ALogP 1.57, HBA 18, HBD 8, PSA 322.37, QED 0.05
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](CC3CC3)(CC3CC3)C2)cc1.[I-]
InChIKey: ZFUPVYYWJGARQW-OLODFECESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 577.75, ALogP 4.61, HBA 5, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-]
InChIKey: LJDOMRHCUJTSAI-ZBBHSQCGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic FLIPR assay
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 589.71, ALogP 4.32, HBA 6, HBD 5, PSA 136.99, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc(O)cc3)C2)cc1.[I-]
InChIKey: ZOFOGPUYUZALRN-IRZMNIQFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 561.66, ALogP 3.54, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): Cc1cn2cc(CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)OC4CCCCC4)s3)[n+](Cc3ccc4ccccc4c3)c2s1.[I-]
InChIKey: UEQNXYHNQAZVTO-WAQYZQTGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic FLIPR assay
Measurement: Kd = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 722.91, ALogP 7.1, HBA 8, HBD 4, PSA 125.05, QED 0.08
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: NCWPXSLFBGDOQT-NADAZAGSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 642.56, ALogP 5.17, HBA 6, HBD 3, PSA 114.99, QED 0.21
Compound (SMILES): CCC[N+]1(C)CCN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CN5CCN[C@@H](C)C5)c4)c3)c2)CC1.[I-]
InChIKey: ZHMKFRQKXCMJTI-YCBFMBTMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 572.79, ALogP 4.89, HBA 4, HBD 2, PSA 47.61, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2Cl)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: NWSGPQHVYDPULS-VVBGAXOOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 608.12, ALogP 4.51, HBA 6, HBD 3, PSA 114.99, QED 0.23
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: HGRMSMBCYYVCIF-TXGUGDMRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 589.67, ALogP 3.57, HBA 7, HBD 4, PSA 135.22, QED 0.21
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: FONAZWATUJVTNO-UYCLPYRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 608.12, ALogP 4.51, HBA 6, HBD 3, PSA 114.99, QED 0.23
Compound (SMILES): C[N+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1.[I-]
InChIKey: VQDKKGYTYDGCOQ-SDOHQYEBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 635.81, ALogP 5.31, HBA 7, HBD 5, PSA 136.99, QED 0.15
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]3CCC[N+](C)(Cc4ccc(O)cc4)C3)cc2)no1.[I-]
InChIKey: MOCQHGLHASMOEA-RFRXDZATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 585.69, ALogP 4.11, HBA 7, HBD 5, PSA 149.61, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: JHAHGWMPINVXDP-OGEVYIQJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 633.72, ALogP 3.88, HBA 8, HBD 3, PSA 133.45, QED 0.2
Compound (SMILES): Cn1ccc2c3nc4cc(Br)ccc4c4c3c(c(=O)c-2c1)[N+](C)(C)CC4=O.[Cl-]
InChIKey: YWXZSQALRCVSLY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AchE activity by Ellman's assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 423.29, ALogP 3.72, HBA 4, HBD 0, PSA 51.96, QED 0.25
Compound (SMILES): Cc1cc2c(c(C)c1O)c1cc[n+](C)cc1n2C.[I-]
InChIKey: FXFALEMCNVCYLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 241.31, ALogP 2.48, HBA 2, HBD 1, PSA 29.04, QED 0.6
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21.[Cl-]
InChIKey: KPAQXWCFWNYQMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 661.88, ALogP 8.05, HBA 7, HBD 3, PSA 111.55, QED 0.05
Compound (SMILES): CCN1/C(=C\C=C\c2sc3ccc(-c4nc5ccccc5s4)cc3[n+]2CC)Sc2ccc(-c3nc4ccccc4s3)cc21.[Cl-]
InChIKey: DVORXDHTUKEABE-UHFFFAOYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 631.9, ALogP 10.25, HBA 7, HBD 0, PSA 32.9, QED 0.17
Compound (SMILES): Cc1cc2[nH]c3c[n+](C)ccc3c2c(C)c1O.[I-]
InChIKey: FZFZTAUPZGKWJU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 227.29, ALogP 2.47, HBA 1, HBD 2, PSA 39.9, QED 0.57
Compound (SMILES): O=C([O-])C(F)(F)F.O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@H]1C(=O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
InChIKey: OKKHNEKJIKRSMN-PLZSGHJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured over 5 mins by Ellman's method
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 352.4, ALogP 0.09, HBA 5, HBD 3, PSA 85.2, QED 0.58
Compound (SMILES): O=S(=O)(O)CCCSc1sc2ccccc2[n+]1CCCS(=O)(=O)O.[Cl-]
InChIKey: XOKSZDUGUZJSPL-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.56, ALogP 1.84, HBA 6, HBD 2, PSA 112.62, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1.[I-]
InChIKey: HALIFDFRLAPODA-NCSZJGHKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.7, ALogP 4.17, HBA 6, HBD 3, PSA 114.99, QED 0.24
Compound (SMILES): C[N+]1(C)CCCC1c1ccco1.[I-]
InChIKey: ISTCTOUZRSAZGU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells by liquid scintillation counter
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 166.24, ALogP 2.19, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): C[N+]1(C)[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)COC3)OCO4.[Cl-]
InChIKey: GLCGPUDWOPXBAY-HLRBRJAUSA-M
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.41, ALogP 3.42, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[n+]1c(-c2ccccc2)cc(N)c2ccc3ccc(N)cc3c21.[Cl-].[Cl-]
InChIKey: AEMSMRRKFDURDS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 484.73, ALogP 6.94, HBA 2, HBD 2, PSA 55.92, QED 0.08
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+]3(CCCCCC3)C2)cc1.[I-]
InChIKey: FTEMNAZGUWPJAT-OCXYILCQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.71, ALogP 4.36, HBA 5, HBD 4, PSA 116.76, QED 0.29
Compound (SMILES): O=C([O-])C(F)(F)F.Oc1cc2c(cc1O)[C@H]1Cc3cc(O)c(O)cc3[N@+]13CCc1cc(O)c(O)cc1[C@@H]3C2
InChIKey: FXTGRMRTLHJIHI-WKYOCQDPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-induced transfer of [gamma33P]ATP to biotinylated ATF2 by scintillation proximity assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 420.44, ALogP 3.38, HBA 6, HBD 6, PSA 121.38, QED 0.24
Compound (SMILES): Cn1cc2c3c1C(=O)C(NCCc1ccc(O)cc1)=CC3=[N+](C)CC2.[Cl-]
InChIKey: JCZPTMPNHIHUAP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase by spectrophotometry
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 336.42, ALogP 1.63, HBA 4, HBD 2, PSA 57.27, QED 0.83
Compound (SMILES): C[N+]1(C)CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1.[I-]
InChIKey: ICFWBEXJAZPKES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.58, ALogP 3.9, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C[N+]5(C)CCNCC5)c4)ccc3F)c2)CCN1.[I-]
InChIKey: IDJFABFFZZDIIM-JIDHJSLPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 530.71, ALogP 3.77, HBA 4, HBD 3, PSA 56.4, QED 0.39
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1.[I-]
InChIKey: LAWOSJNSDDHWRN-UQIIZPHYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR based single concentration kinetic assay
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 544.74, ALogP 4.11, HBA 4, HBD 2, PSA 47.61, QED 0.42
Compound (SMILES): C[N+]1(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCNCC1.[I-]
InChIKey: CERQWVLDIIWWTD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 3.56, HBA 4, HBD 2, PSA 59.59, QED 0.57
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-NJBVFQRPSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-CHEOKKHZSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: WLUMBDZYACAKKA-JHKFYDNRSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 362.56, ALogP 3.81, HBA 2, HBD 0, PSA 32.29, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: JIGQNAWNJXJZOE-VSQDCZAJSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.51, ALogP 3.27, HBA 2, HBD 0, PSA 32.29, QED 0.62
Compound (SMILES): COc1ccc2cc3[n+](cc2c1NCCCN(C)C)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: IOAVGLIAMSSUNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride substrate as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.51, ALogP 3.45, HBA 5, HBD 1, PSA 46.84, QED 0.5
Compound (SMILES): CN[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-YNDBEVAQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI-55 from serotonin transporter of frozen rat caudate membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: JUBWCORHVMSKOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3ccsc3C2=O)CC1
InChIKey: MTQIRCMUICTQJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(NCCN(C)C)cc(C)nc34)c2Cl)cc1.Cl
InChIKey: NOTBVWWRYIDISY-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 677.63, ALogP 5.55, HBA 7, HBD 3, PSA 115.9, QED 0.16
Compound (SMILES): Br.CC(=N)Nc1ccc(CC(=O)N2CCOCC2)cc1
InChIKey: WWGUROGIPSUDIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.32, ALogP 1.5, HBA 3, HBD 2, PSA 65.42, QED 0.64
Compound (SMILES): Br.CSc1ccc(C2CN3CCCC3c3c(C)cccc32)cc1
InChIKey: RJMQLKMNVWCWPA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 309.48, ALogP 5, HBA 2, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Br.CCSc1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: KRMZMRRUSDTZMP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.48, ALogP 5.08, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cn1.Cl
InChIKey: SNLUTTCKFWIZSY-KMZJGFRYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 635.55, ALogP 5.64, HBA 7, HBD 2, PSA 116.76, QED 0.22
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)cccc3nc2-1.Cl
InChIKey: LYLOFHMTQZERLJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.43, ALogP 0.98, HBA 8, HBD 3, PSA 136.54, QED 0.42
Compound (SMILES): Br.Br.N=C(Nc1cccc(CN)c1)c1cccs1
InChIKey: WVMFCKRNKKVVMF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)c4c(cc3nc2-1)OCO4.Cl
InChIKey: LGULSCBEVPJHFZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-60 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.43, ALogP 0.71, HBA 10, HBD 3, PSA 155, QED 0.37
Compound (SMILES): Br.CC(=N)Nc1ccccc1
InChIKey: XKUVRYFGHVXSML-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 134.18, ALogP 2.1, HBA 1, HBD 2, PSA 35.88, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3sccc3C2=O)CC1.Cl
InChIKey: WBOOILBWEFGGBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in rat striatal membrane.
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 370.52, ALogP 3.71, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1ccc2c(CCCN3CCC[C@@H](C)C3)cccc2c1.Cl
InChIKey: KFIZQAALWFUBHA-PKLMIRHRSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 297.44, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C#CCN(C)C(C)CCCCC.Cl
InChIKey: NBFVGBUUUASREI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A of rat liver mitochondrial membranes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 167.3, ALogP 2.52, HBA 1, HBD 0, PSA 3.24, QED 0.43
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: ILIQSFKSKTYXNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 241.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.42, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(Cl)c2)C1
InChIKey: QEWVKGGLZQAOKJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cl.NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: MULQSHRYOISWOL-QPNGRYJLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.62, ALogP 4.32, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): C#CCN(C)CCCC.Cl
InChIKey: WEYNGLFGYAZCEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A of rat liver mitochondrial membranes
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 125.22, ALogP 1.35, HBA 1, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): CCC1N=C(N)CC1C.Cl
InChIKey: PKDLZQNLQBDYIE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): CC1CC(N)=NC1Cc1ccccc1.Cl
InChIKey: YDQNQNCDCZDMEA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 188.27, ALogP 1.99, HBA 2, HBD 1, PSA 38.38, QED 0.76
Compound (SMILES): Br.O=C1c2ccccc2CCC1C1CCN(CCc2ccccc2)CC1
InChIKey: POVSXOPARBPXEG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 333.48, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCCCC1(C)C.Cl
InChIKey: MMYSYTRCMRXDST-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 8.97 nM (pChEMBL 8.050000190734863)
Descriptors: MW 329.53, ALogP 5.55, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cl.Cl.Clc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1
InChIKey: OJDHBMDYEISNNH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain Phosphodiesterase 2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 335.8, ALogP 4.08, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): COc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
InChIKey: LTBKMYIFGJWBPM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain Phosphodiesterase 2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.38, ALogP 3.44, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCCCc2ccccc2)C1.Cl
InChIKey: BIPJEVLVWPZDEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 2213.8 nM (pChEMBL 5.659999847412109)
Descriptors: MW 349.47, ALogP 4.2, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCCN1CCC(C)CC1.Cl
InChIKey: PFKYXLHAXYCXQP-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes
Measurement: Ki = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cl.NC1=NC(Cc2ccccc2)C(C(F)(F)F)C1
InChIKey: WHXRIXUDOSLVSA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 242.24, ALogP 2.54, HBA 2, HBD 1, PSA 38.38, QED 0.85
Compound (SMILES): C#CCN(C)C(C)CCCC.Cl
InChIKey: CBROVNABGLSZRB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A of rat liver mitochondrial membranes
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 153.27, ALogP 2.13, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCCC1N=C(N)CC1C.Cl
InChIKey: KRAZUYRRUWMBKX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3C)c2n1.Cl
InChIKey: SVOXNKJRAZGOFG-UGAWPWHASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 576.7, ALogP 5.66, HBA 5, HBD 1, PSA 91.84, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3cccc(F)c3)c2cc1OC.Cl
InChIKey: RDTDGGZVPYUBOR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCCC3)s2)CC1.Cl
InChIKey: QKMBXLGRZYMBBL-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 441.64, ALogP 4.87, HBA 5, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NS(C)(=O)=O)cc4)c3Cl)cccn2c1Br.Cl
InChIKey: NBVQWYXOIDXRST-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 695.42, ALogP 5.45, HBA 7, HBD 2, PSA 122.11, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC.Cl
InChIKey: HNJNNCPPISFBGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)no2)CC1.Cl
InChIKey: ZCLIOHLLQOLWML-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.53, ALogP 3.3, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): CC(=O)N(C)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: FKQBPGYDZNKKET-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 673.39, ALogP 6.07, HBA 6, HBD 1, PSA 96.25, QED 0.22
Compound (SMILES): Cl.c1cnc(OCC2CCN(CC3CC3)CC2)nc1
InChIKey: RHHCORCUITXEDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 4445 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.34, ALogP 1.98, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)nc4)c3Cl)cccn2c1Br.Cl.Cl
InChIKey: KKLYRWLOZADTBR-BPWZRWDXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 674.38, ALogP 5.18, HBA 7, HBD 1, PSA 109.14, QED 0.25
Compound (SMILES): Cc1cccc(N(C)c2ncnc3cc(C)c(C)cc23)c1.Cl
InChIKey: SOWYIIFCVPQQBN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.37, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): COc1cc2ncnc(N(C)c3cccc(C(F)(F)F)c3)c2cc1OC.Cl
InChIKey: YUBXPSYEJYQMRE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.34, ALogP 4.43, HBA 5, HBD 0, PSA 47.48, QED 0.69
Compound (SMILES): CCC1CC2C(CC(=O)OC)C(Cc3ccccc3)CC1N2C.Cl
InChIKey: RRQAPHAAKVVVJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 315.46, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ncc(C)nc34)c2Cl)cc1.Cl
InChIKey: LVYRUFZOGRQQFP-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 592.48, ALogP 5.57, HBA 6, HBD 2, PSA 113.52, QED 0.25
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-MGNXBBKDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R
Measurement: EC50 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cl.Clc1ccc(OCC2CCN(CC3CC3)CC2)c(Cl)c1
InChIKey: AJEACIPEZPUYIC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 314.26, ALogP 4.49, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Br.C=CCN1CCc2cc(O)c(O)cc2C(c2ccc(O)cc2)C1
InChIKey: UMDIZYDHRFEWTQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine agonist (Dopamine receptor D1) activity was measured as increase in cAMP formation relative to maximum increase in dopamine-sensitive adenylate cyclase
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.38, ALogP 2.98, HBA 4, HBD 3, PSA 63.93, QED 0.6
Compound (SMILES): CC(C)CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: MMOUCXURXGTLHC-PKLMIRHRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 309.41, ALogP 3.88, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VNUDTMJJQPMVFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 4386 nM (pChEMBL 5.360000133514404)
Descriptors: MW 326.4, ALogP 3.89, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): Cc1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3.Cl
InChIKey: OFJWDLXVJAGSRQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 520.77, ALogP 8.71, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)cccn2c1Br.Cl
InChIKey: RKTJZHRZONIERU-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 685.41, ALogP 6.21, HBA 6, HBD 1, PSA 96.25, QED 0.21
Compound (SMILES): Cl.NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: JUIPZPOTRODEHD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 311.47, ALogP 4.43, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5cccnc5)cc4)c3Cl)c2n1.Cl.Cl
InChIKey: PKQGKNQJDUKSAW-HSZLIDMQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 654.55, ALogP 6.87, HBA 6, HBD 2, PSA 113.52, QED 0.16
Compound (SMILES): Cl.Oc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CC(F)(F)F)CC3
InChIKey: FYXMKYUEPLSVBV-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Dopamine receptor D2 affinity was tested in vitro against corpus striatum from rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 335.32, ALogP 3.78, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): CN(c1ccccc1)c1[nH]cnc2nncc1-2.Cl
InChIKey: QELDDXQMWAASRE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 225.25, ALogP 2.07, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cn1.Cl.Cl
InChIKey: HCZAPOKHEXUJRD-LPMXOWGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 551.65, ALogP 4.29, HBA 6, HBD 2, PSA 113.52, QED 0.3
Compound (SMILES): CN(C)CCCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: DMTWIIKNGUUXRG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 353.55, ALogP 5.43, HBA 3, HBD 1, PSA 28.16, QED 0.58
Compound (SMILES): Cl.Fc1ccc(OCC2CCN(CC3CC3)CC2)cc1F
InChIKey: ZAYAOFOMZMEPPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 2836 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.35, ALogP 3.47, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C)CCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.Cl
InChIKey: VJTDQHPWJJDXRP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.66, ALogP 6.99, HBA 3, HBD 1, PSA 28.16, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl
InChIKey: RNVQIXPNRNDWIN-RPVSWQTKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 637.7, ALogP 2.39, HBA 8, HBD 4, PSA 171.72, QED 0.18
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2C)C(c2ccc(O)cc2)C1.Cl
InChIKey: QQKLGXWZFLCGEI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine agonist (Dopamine receptor D1) activity was measured as increase in cAMP formation relative to maximum increase in dopamine-sensitive adenylate cyclase
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.41, ALogP 3.29, HBA 4, HBD 3, PSA 63.93, QED 0.6
Compound (SMILES): CC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl.Cl
InChIKey: VYUVEYJYSVWATD-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 514.21, ALogP 4.39, HBA 5, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): COc1ccc(C(O)CC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIKey: GSZMZUHQPINTSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 4.03, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cl.OC(CC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: DAUQYWMLDDHQOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 5658 nM (pChEMBL 5.25)
Descriptors: MW 313.42, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl.Cl
InChIKey: PPELBCLJAHOUFC-CBNWXSEKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 654.55, ALogP 6.87, HBA 6, HBD 2, PSA 113.52, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(COCCC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIKey: LWRNFVVPYJTEPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: In vitro binding affinity towards dopamine receptor D2
Measurement: IC50 = 6753 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.56, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.57