lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(c2CCC)O[C@@H](C(=O)O)CC3)ccc(C(C)=O)c1CO
InChIKey: AEWRVVLKZHESHF-AREMUKBSSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity to leukotriene B4 receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 484.59, ALogP 4.91, HBA 6, HBD 2, PSA 102.29, QED 0.31
Compound (SMILES): CCOC(=O)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: LBLKMOXIRVMBGA-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of Prolyl endopeptidase activity
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 414.5, ALogP 2.12, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): O=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2ccc(F)cc12
InChIKey: REIHRXQIDRHJTB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.46, ALogP 5.59, HBA 6, HBD 2, PSA 113.88, QED 0.33
Compound (SMILES): O=C(O)c1cccc2nc(C3CC3)c(Oc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(C(=O)O)c12
InChIKey: WTNVRSXPPVQREJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.48, ALogP 5.15, HBA 7, HBD 3, PSA 151.18, QED 0.28
Compound (SMILES): C[C@H]1CN(Cc2cc3ccccc3s2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QFJLMJRWKPOSKX-KSFYIVLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 351.51, ALogP 5.41, HBA 3, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(OC)cc2)s1)C3
InChIKey: MJYUGDRYDHXYRF-QGOAFFKASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 423.58, ALogP 5.1, HBA 5, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)s1)C3
InChIKey: PDRPREWEHSKOAN-QGOAFFKASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 393.55, ALogP 5.09, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: SLRBHKCPNUGDLD-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against human neutrophil Receptor.
Measurement: Ki = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 346.48, ALogP 3.95, HBA 5, HBD 2, PSA 83.92, QED 0.64
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: OXDRZZFMJQDBIL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 389.46, ALogP 4.11, HBA 5, HBD 0, PSA 68.38, QED 0.47
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1
InChIKey: GTJDKKGEHMPRJD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human acetylcholinesterase
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.53, ALogP 5.17, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): COc1ccccc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
InChIKey: ARSREBXKSOCHHV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 374.48, ALogP 4.21, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(Oc2ccccc2)cc1
InChIKey: FRAPRBYWYDEKLY-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.59, ALogP 5.35, HBA 5, HBD 3, PSA 88.69, QED 0.31
Compound (SMILES): COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OCC(C)C)cc2)cc1
InChIKey: UXKBFQZGWRNMCB-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 455.6, ALogP 4.1, HBA 5, HBD 3, PSA 88.69, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCc2ccccc2)cc1
InChIKey: BRBMCDOKBAMWPO-MHZLTWQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 489.62, ALogP 5.13, HBA 5, HBD 3, PSA 88.69, QED 0.29
Compound (SMILES): Nc1nc(O)c2c(CNc3cc(Cl)ccc3Cl)c[nH]c2n1
InChIKey: JFFGNNBAXYCEKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.17, ALogP 3.16, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): Cn1nnnc1SCC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: KFBBNEAYBODMAX-JLNBEOOJSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.43, ALogP -2.33, HBA 12, HBD 2, PSA 198.95, QED 0.19
Compound (SMILES): O=C(c1cccc(CN2CCN(c3ncccn3)CC2)c1)N1CCCCC1
InChIKey: BTLHKHBOGIPHIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its binding affinity against 5-hydroxytryptamine 1A receptor from rat cerebral cortex
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.48, ALogP 2.42, HBA 5, HBD 0, PSA 52.57, QED 0.83
Compound (SMILES): O=C(c1cccc(CN2CCN(c3cccc4ccccc34)CC2)c1)N1CCCCC1
InChIKey: GZJOGWXWIJOLEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 413.57, ALogP 4.79, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): O=C(c1cccc(CN2CCN(c3ccc4ccoc4c3)CC2)c1)N1CCCCC1
InChIKey: QTWVKTIFVJAWQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.53, ALogP 4.38, HBA 4, HBD 0, PSA 39.93, QED 0.65
Compound (SMILES): CCCCc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: QTVWKYZTQHGBLL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against human neutrophil Receptor.
Measurement: Ki = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 374.53, ALogP 4.73, HBA 5, HBD 2, PSA 83.92, QED 0.52
Compound (SMILES): O=C(O)c1c(Oc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nc2cccnc12
InChIKey: YYVWHJYWVUYJPO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]Sar1,Ile8 angiotensin II binding to Angiotensin II receptor type 1 in rat adrenocortical membrane
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 450.46, ALogP 4.84, HBA 7, HBD 2, PSA 126.77, QED 0.38
Compound (SMILES): O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: CAUXUCCWEPIZHA-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.56, ALogP 4.27, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC(c4ccccc4)CC3)c3ccccc32)cc1
InChIKey: GJIZPJUNZBYIDB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.58, ALogP 6.97, HBA 2, HBD 0, PSA 8.17, QED 0.29
Compound (SMILES): Fc1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MNTZHLHHOJLERY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 350.48, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.58
Compound (SMILES): O=c1c(-c2ccccc2C(F)(F)F)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: RCQYYHSZIQSZQA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.46, ALogP 5.22, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: DUYXXIKSTBHSGJ-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant rabbit Cathepsin K in a fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.52, ALogP 3.08, HBA 5, HBD 3, PSA 88.69, QED 0.49
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H](CO[Si](C)(C)C(C)(C)C)O3)c(Cl)c2c1
InChIKey: GULGEVVCYKRKLR-SQJMNOBHSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 617.24
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H](CO)O3)c(Cl)c2c1
InChIKey: ZZHIGPUFPCSYEF-OXJNMPFZSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 502.98, ALogP 3.14, HBA 8, HBD 1, PSA 106.78, QED 0.45
Compound (SMILES): O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: AIGBFJAZWRJQLT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.45, ALogP 5.1, HBA 4, HBD 0, PSA 34.47, QED 0.55
Compound (SMILES): C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: XMULRAVETRVLTP-LAMHQZCLSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.29, ALogP -1.11, HBA 6, HBD 2, PSA 152.84, QED 0.38
Compound (SMILES): O=c1ccc(-c2ccc(Cl)c(Cl)c2)cn1C(CN1CCCC1)c1ccccc1
InChIKey: KNGWWTVKCJNCAM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 413.35, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): COc1ccc(NCc2c[nH]c3nc(N)nc(O)c23)c(OC)c1
InChIKey: OCKARGBAGXNVTQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.33, ALogP 1.88, HBA 7, HBD 4, PSA 118.31, QED 0.57
Compound (SMILES): COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1
InChIKey: ZVQUCWXZCKWZBP-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of human CaSR transfected in CHO cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.83, ALogP 4.63, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: OQICOQSTWCHGKT-QUAHOIDUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 617.78, ALogP 3.6, HBA 9, HBD 5, PSA 147.61, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCO)cc1)NC(=O)OC(C)(C)C
InChIKey: IAXLWGCXGGUUOU-YVHASNINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 603.76, ALogP 2.94, HBA 9, HBD 6, PSA 158.61, QED 0.18
Compound (SMILES): O=C(c1cccc(CN2CCNCC2)c1)N1CCCCC1
InChIKey: WVZUJLFJIDXGIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.41, ALogP 1.72, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OMJRXFOHHLLDFR-LSCFUAHRSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.42, ALogP 0.73, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): Cc1cc(C)c(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C)c1
InChIKey: HQGBDPBUDXKYNM-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 31117.16 nM (pChEMBL 4.510000228881836)
Descriptors: MW 416.5, ALogP 1.66, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4c[nH]cnc-4n3)ccc21
InChIKey: KMUBQRANZYEJKU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.36, ALogP 4.1, HBA 4, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
InChIKey: MKZSODUGUWEYBW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 408.93, ALogP 4.86, HBA 4, HBD 0, PSA 34.47, QED 0.58
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3
InChIKey: CYPOFYBINIXHML-CPNJWEJPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 377.48, ALogP 4.62, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): c1ccc(C2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: JHLJHQQFPBTTJE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 332.49, ALogP 5.37, HBA 1, HBD 1, PSA 19.03, QED 0.6
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: IVFMKMCSJZZCKV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 630.69, ALogP 6.32, HBA 8, HBD 1, PSA 112.29, QED 0.23
Compound (SMILES): CCCCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: FZBCCWWEILQSAK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 646.13, ALogP 5.77, HBA 9, HBD 1, PSA 146.2, QED 0.14
Compound (SMILES): Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)COC2
InChIKey: SKICTLZCYREIRF-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 292.24, ALogP 1.62, HBA 7, HBD 6, PSA 130.61, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=S)N3CCCCC3)c2)CC1
InChIKey: CFUYCRNXBBKXTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.65, ALogP 4.96, HBA 4, HBD 0, PSA 18.95, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCc2ccc(C(=O)N3CCCCC3)cc2)CC1
InChIKey: WBISYROOPMTIBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.67, ALogP 5.24, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)N3CCCCC3)cc2)CC1
InChIKey: JJFADYLYNRZMEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): O=c1ccc(-c2ccc(Cl)cc2)cn1C(CN1CCCC1)c1ccccc1
InChIKey: SVPZCPQRIOAHRZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.9, ALogP 4.85, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(CCl)[C@@H]2C(=O)[O-].[Na+]
InChIKey: UKEYFUJYXATSEJ-VJCULTDBSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 13910 nM (pChEMBL 4.860000133514404)
Descriptors: MW 337.74, ALogP -0.87, HBA 6, HBD 1, PSA 118.05, QED 0.31
Compound (SMILES): Clc1ccc(C#CCOc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: JVDFDVTZQWJMQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 343.84, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): Clc1cccc(C#CCOc2nsnc2C23CN4CC2C3C4)c1
InChIKey: HPTGNTPIZBKTDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 343.84, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): Fc1ccc(C#CCOc2nsnc2C23CN4CC2C3C4)cc1
InChIKey: UIDKWOCFUYYLCT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat brain membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.38, ALogP 1.92, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(=O)OCC1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)cc1)C3
InChIKey: KUMJBZOBGCDDHP-BUVRLJJBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 401.55, ALogP 5.42, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCN3CCOCC3)ccc21
InChIKey: BATNXUUVRXVQTA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 351.45, ALogP 3.48, HBA 4, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): C[C@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RQVQXUSILJLJSD-KSFYIVLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 335.45, ALogP 4.94, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cccc(Cl)c2)cc1)C3
InChIKey: FNNDPKKFONPQIL-FYJGNVAPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.97, ALogP 5.68, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)oc2ccccc12
InChIKey: URZUAHXELZUWFE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 301.14, ALogP 4.22, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccsc2)cc1)C3
InChIKey: XWEJMNBDLZBHOW-UDWIEESQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 393.55, ALogP 5.09, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Fc1ccc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: PTKJETUJAPZSQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 351.47, ALogP 4.45, HBA 2, HBD 1, PSA 22.27, QED 0.66
Compound (SMILES): COc1ccccc1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: NKPDKJVQROXIIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 362.52, ALogP 5.38, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(C(CS)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CC2
InChIKey: XCGWASPNHHUYHV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): CSc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VDSMHDIVRBRETF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.62, ALogP 4.28, HBA 4, HBD 4, PSA 82.19, QED 0.3
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C)s2)cc1)C3
InChIKey: WNGKSXJKUCQJJD-DEDYPNTBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.58, ALogP 5.4, HBA 4, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=c1c(-c2ccc3ccccc3c2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: MGPBSRLNSVZGJT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 394.52, ALogP 5.35, HBA 3, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): CCO/C(O)=C1\C(=O)CCn2c1nc1ccccc12
InChIKey: BUSRMVBYKJRYIW-WYMLVPIESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 258.28, ALogP 2.27, HBA 5, HBD 1, PSA 64.35, QED 0.66
Compound (SMILES): CC(C)COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: MKTKDKIRZRZPCQ-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.6, ALogP 4.59, HBA 5, HBD 3, PSA 88.69, QED 0.38
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1cc(Cl)c(-c2ccccc2)c(Cl)c1)C3
InChIKey: LLFSEXMGGGLCNZ-YBFXNURJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 8742 nM (pChEMBL 5.059999942779541)
Descriptors: MW 456.41, ALogP 6.34, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCC2CC2)cc1
InChIKey: FANVTDMKSBCCKF-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.58, ALogP 4.34, HBA 5, HBD 3, PSA 88.69, QED 0.39
Compound (SMILES): COc1ccc(CC2C(c3ccc(Cl)c(Cl)c3)C(=O)O[C@@]2(O)c2ccc(OC)cc2)cc1
InChIKey: WVJKUKCCKMNTKW-QNAFOZIXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.35, ALogP 5.36, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)c(Cl)c1)C3
InChIKey: AQWNEEQYGAZQAV-DEDYPNTBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 4259 nM (pChEMBL 5.369999885559082)
Descriptors: MW 421.97, ALogP 5.68, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2)cc1)NC(=O)OC(C)(C)C
InChIKey: GVGIURATDJMDNM-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 686.89, ALogP 3.67, HBA 10, HBD 5, PSA 150.85, QED 0.16
Compound (SMILES): COCCCCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: VVYUNBWXGPXGBU-SYQUUIDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 645.84, ALogP 4.38, HBA 9, HBD 5, PSA 147.61, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCc2nc3ccccc3o2)cc1)NC(=O)OC(C)(C)C
InChIKey: WNDVEZVRDLTINH-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 690.84, ALogP 5.29, HBA 10, HBD 5, PSA 164.41, QED 0.11
Compound (SMILES): COC(=O)C1CCN(c2[nH]c3cccnc3c2C#N)CC1
InChIKey: QNBLGBIECAIAQI-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 284.32, ALogP 1.82, HBA 5, HBD 1, PSA 82.01, QED 0.85
Compound (SMILES): C[C@H]1CN(C2CCCC(O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: JQHYOROXOLVDNO-FLCPZYIPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 379.54, ALogP 4.82, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): C[C@H]1CN(C/C=C\c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-CTHQAFISSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CC[C@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YJSMEONIEBYZRH-URVUXULASA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1O)NC(=O)OC(C)(C)C
InChIKey: WAQDMMDIFOJGCP-IHBRBHLJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 559.7, ALogP 3.28, HBA 8, HBD 6, PSA 149.38, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCc2ccccn2)cc1)NC(=O)OC(C)(C)C
InChIKey: XGSPSWMOULVMMN-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease cleavage of [V-S-Q-N-(beta-naphthylalanine)-P-I-V)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 664.84, ALogP 4.59, HBA 9, HBD 5, PSA 151.27, QED 0.15
Compound (SMILES): COc1ccc(-c2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1
InChIKey: FFTCTZCOJYMKCU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 374.48, ALogP 4.21, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): Fc1ccc(-n2cc(CN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: LQQXOQVEOVMHRP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.51, ALogP 5.79, HBA 3, HBD 0, PSA 17.4, QED 0.42
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: DITUKRVCAOAEDB-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): C[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: UAXXPEXERQHNFD-OEVKIHRKSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 423.4, ALogP -0.41, HBA 7, HBD 2, PSA 155.35, QED 0.35
Compound (SMILES): CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: SBQWNHLRFMVEMO-RKHCQIIVSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.27, ALogP -1.17, HBA 5, HBD 2, PSA 129.05, QED 0.48
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2cccs2)cc1)C3
InChIKey: KGCOFZHRWWYETG-CPNJWEJPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 393.55, ALogP 5.09, HBA 4, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: OWVODENUICXALP-XGPRQJNHSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.3, ALogP -1.63, HBA 7, HBD 2, PSA 155.35, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OC2CCCCC2)cc1
InChIKey: FFHFOZANIUHLFS-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 481.64, ALogP 5.27, HBA 5, HBD 3, PSA 88.69, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCC2CCCC2)cc1
InChIKey: WGUXQVXFFLGYRB-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K activity using fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 481.64, ALogP 5.12, HBA 5, HBD 3, PSA 88.69, QED 0.35
Compound (SMILES): Fc1ccc(N2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: NSJANYUTRNGXRW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.56, ALogP 6.05, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(N)=O)C2S1(=O)=O.[Na+]
InChIKey: HOSBMXHZNUEJRR-XHIPYOMFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.32, ALogP -2.23, HBA 7, HBD 2, PSA 161.14, QED 0.33
Compound (SMILES): Fc1ccc(C2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1
InChIKey: NGVLXUDHOKGWPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.57, ALogP 7.11, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): Cc1nc(O)c(N)cc1-c1ccncc1
InChIKey: PODUQVUYRAXKPI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 201.23, ALogP 1.74, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(F)cc12
InChIKey: OUYOSBQKQPUNJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIKey: FRUUDFUCYLDNKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): COc1cccc2c1CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JOJZGTGQZIECLV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibition of Neutral endopeptidase.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.55, ALogP 3.56, HBA 4, HBD 4, PSA 91.42, QED 0.4
Compound (SMILES): C[C@]1(COC(=O)CCl)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
InChIKey: YXDKYJQWRZSSBF-SSWBHYSMSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.75, ALogP -1.41, HBA 7, HBD 2, PSA 155.35, QED 0.25
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-n2cccc2)cc1)C3
InChIKey: JMLZRLQBGATUMI-XMHGGMMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 376.5, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.75
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C#N)cc2)cc1)C3
InChIKey: KAHCPUIEHXGFFU-OEAKJJBVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 412.53, ALogP 4.9, HBA 4, HBD 0, PSA 53.33, QED 0.67
Compound (SMILES): CS(=O)(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIKey: QVUMPNIIIIUSAI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.59, ALogP 4.29, HBA 5, HBD 0, PSA 51.54, QED 0.54
Compound (SMILES): Cn1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21
InChIKey: VXIOVDAUIYLNSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 374.53, ALogP 5.02, HBA 3, HBD 0, PSA 17.4, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COP(=O)(O)O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JAHDKNXLWYZKQE-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](OC(O)CC(=O)c4ccccc4)[C@H]4OC(=S)O[C@H]43)c(Cl)c2c1
InChIKey: IHUZWPJOGDHHIR-HSMVQBMHSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 556, ALogP 4.09, HBA 11, HBD 1, PSA 114.16, QED 0.2
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C1S(=O)(=O)[C@@](C)(COC(C)=O)[C@@H]2C(=O)[O-].[Na+]
InChIKey: DBHOJZADGNIEMI-JCFOIETISA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 361.33, ALogP -1.54, HBA 8, HBD 1, PSA 144.35, QED 0.36
Compound (SMILES): O=c1c(-c2cccs2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: MSHFBNAPZPBWBU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 350.49, ALogP 4.26, HBA 4, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): Fc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: WOQPWODQIGGKJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 348.47, ALogP 5.42, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): C[C@]1(COC(=O)Cc2ccccc2)[C@H](C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: MUJKFWBRSHGIHW-CQJORDFXSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.48, ALogP 1.06, HBA 7, HBD 1, PSA 130.94, QED 0.39
Compound (SMILES): CCN(CCCCNC(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@@]21C)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIKey: JXEARVHZOVKJCG-DJCRXKMPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Compound was tested for its inhibitory potency against rat Steroid 5-alpha-reductase type 1 expressed in transformed yeast Saccharomyces cerevisiae
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 575.75, ALogP 3.85, HBA 5, HBD 4, PSA 127.16, QED 0.36
Compound (SMILES): Nc1nc(O)c2c(CNc3cc(Cl)cc(Cl)c3)c[nH]c2n1
InChIKey: BXABQMLCAOIJKE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 66200 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.17, ALogP 3.16, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): Nc1nc(O)c2c(CNc3cccc(Cl)c3)c[nH]c2n1
InChIKey: QJDFEWNHUYJNFS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 289.73, ALogP 2.51, HBA 5, HBD 4, PSA 99.85, QED 0.59
Compound (SMILES): O=C(O)CC[C@@H](C(=O)O)N(C/C=C/c1cccc(Oc2ccccc2)c1)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: FEWWRCMQWSYGIO-DXTAQGIJSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 563.65, ALogP 7.62, HBA 5, HBD 2, PSA 96.3, QED 0.15
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIKey: BPZZLFFRDZMYDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 435.61, ALogP 4.81, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): COC(=O)C1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccc(C)cc2)cc1)C3
InChIKey: VRRMSKNGCUBGOY-HZHRSRAPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA reuptake at dopamine transporter from rat brain
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 401.55, ALogP 5.34, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIKey: KLAJXRZDLXCVHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.56, ALogP 4.03, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): CN(C)c1[nH]c2cccnc2c1C#N
InChIKey: YXXSSFJVAKKUSO-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: [86Rb+] efflux induced by BKca alpha subunits expressed in HEK293 cells at 10 uM
Measurement: EC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 186.22, ALogP 1.5, HBA 3, HBD 1, PSA 55.71, QED 0.73
Compound (SMILES): COCCN1CCN(Cc2cccc(C(=O)N3CCCCCC3)c2)CC1
InChIKey: RHVWACZNCVCYSL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.51, ALogP 2.47, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(c1cccc(CN2CCN(CCO)CC2)c1)N1CCCCCC1
InChIKey: DRBAAJDUTMDNTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.49, ALogP 1.81, HBA 4, HBD 1, PSA 47.02, QED 0.88