lovingscience/chembl-v37-raw-activities huggingface dataset:
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.71, ALogP 4.36, HBA 5, HBD 4, PSA 116.76, QED 0.29
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 = 53.7 nM (pChEMBL 7.269999980926514)
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 = 12.02 nM (pChEMBL 7.920000076293945)
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 = 6.918 nM (pChEMBL 8.15999984741211)
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 = 29.51 nM (pChEMBL 7.53000020980835)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 6323 nM (pChEMBL 5.199999809265137)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of from norepinephrine transporter of frozen rat caudate membranes
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): Br.CC(=N)Nc1ccc(CC(=O)N2CCOCC2)cc1
InChIKey: WWGUROGIPSUDIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) 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 serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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 serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 309.48, ALogP 5.08, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Br.Br.N=C(Nc1cccc(CN)c1)c1cccs1
InChIKey: WVMFCKRNKKVVMF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): Br.CC(=N)Nc1ccccc1
InChIKey: XKUVRYFGHVXSML-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 370.52, ALogP 3.71, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: ILIQSFKSKTYXNT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 403.6 nM (pChEMBL 6.389999866485596)
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: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.23, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CCC1N=C(N)CC1C.Cl
InChIKey: PKDLZQNLQBDYIE-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 = 170 nM (pChEMBL 6.769999980926514)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 188.27, ALogP 1.99, HBA 2, HBD 1, PSA 38.38, QED 0.76
Compound (SMILES): COc1ccc2nc(-n3ccnc3)nc(NCc3ccccc3)c2c1.Cl.Cl
InChIKey: LTBKMYIFGJWBPM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase in human platelet
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 1244.3 nM (pChEMBL 5.909999847412109)
Descriptors: MW 349.47, ALogP 4.2, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cl.NC1=NC(Cc2ccccc2)C(C(F)(F)F)C1
InChIKey: WHXRIXUDOSLVSA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 242.24, ALogP 2.54, HBA 2, HBD 1, PSA 38.38, QED 0.85
Compound (SMILES): CCCC1N=C(N)CC1C.Cl
InChIKey: KRAZUYRRUWMBKX-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.62
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 DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC.Cl
InChIKey: WDJDYIUSDDVWKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]thymidine incorporation
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1cnc(N2CCNCC2)c2nccn12.Cl
InChIKey: MOOXXYYCYZXDPV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): CC1CN=C(N)C1.Cl
InChIKey: HAGVBOVZONYHRE-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CCc1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: GGOHHNFWYIGOBB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 231.3, ALogP 0.7, HBA 5, HBD 1, PSA 45.46, QED 0.83
Compound (SMILES): Cc1cn2c(C)cnc2c(N2CCNCC2)n1.Cl
InChIKey: WXDSTWDUFMNSIY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 231.3, ALogP 0.76, HBA 5, HBD 1, PSA 45.46, QED 0.79
Compound (SMILES): CCCNC(CCC(C)C)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: KEDKERZKVKPTFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.58, ALogP 5.66, HBA 3, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O.Cl
InChIKey: CLGCSJTXPUOWIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 360.41, ALogP 0.53, HBA 7, HBD 2, PSA 130.91, QED 0.79
Compound (SMILES): CCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.Cl
InChIKey: KXZQLAXSOPBSRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.55, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1.Cl
InChIKey: KCLIFHPTVWHVGF-GUTACTQSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 305.42, ALogP 4.22, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl
InChIKey: BFZAUYQGOHTKKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory concentration against BChE of human serum
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 264.37, ALogP 4.2, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): Cl.NC[C@@H](c1ccc2ccccc2c1)[C@@H](O)c1ccccc1
InChIKey: GRNINAGHVYRWAO-HLRBRJAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 277.37, ALogP 3.62, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1.Cl
InChIKey: LJBVKRYJJZQKGE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using S-2222 chromogenic substrate assessed as hydrolysis by microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): COc1ccc([C@H](CN)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: BISDZXSPECCJOM-MOGJOVFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 263.38, ALogP 2.68, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl
InChIKey: GCNWIUCYFKDBJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory concentration against BChE of human serum
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)(C)[C@H](O)[C@@H](CN)c1ccccc1.Cl
InChIKey: HBOXPGCKZVUQOF-ZVWHLABXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 207.32, ALogP 2.14, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2cccc(OC)c21.Cl
InChIKey: CCROEPPHGWWJMH-LTXLLRJYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetine
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CN[C@@H]1CC(c2ccc(Cl)c(Cl)c2)c2cc(OC)c(OC)cc21.Cl
InChIKey: SYUQLBUUIUKGLO-XZQUYJRXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter (NET) labeled with [3H]nisoxetine
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 352.26, ALogP 4.81, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COc1ccc([C@H](CN(C)C)[C@@H](O)C2CCCCC2)cc1.Cl
InChIKey: NTMVOPDZLWZAQO-APTPAJQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 291.44, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: MNWXMHVTORLWFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 365.47, ALogP 3.97, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC(=O)OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIKey: CQGQFKBWLUBQQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M2 expressed in A9 L cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.62, ALogP 5.1, HBA 7, HBD 0, PSA 64.55, QED 0.29
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl
InChIKey: MQAQKHCMPMBWIS-UKOKCHKQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The inhibition constant against human plasmin
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): Cc1cc(C)c([C@H](O)[C@@H](CN)c2ccccc2)c(C)c1.Cl
InChIKey: BPTVMTODGGFNIG-KUGOCAJQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 269.39, ALogP 3.39, HBA 2, HBD 2, PSA 46.25, QED 0.89
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-AUQVELQPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration required to inhibit binding of [125I]NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-3-receptor (MC3R)
Measurement: IC50 = 2172 nM (pChEMBL 5.659999847412109)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3)c2ccccc2)cc1
InChIKey: GDLQVQPDBALOHJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 327.86, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C#CCN(C)C1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: FWILGNWJTGABGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 6-350
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 272.35, ALogP 2.3, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)C2CCN(C)CC2)cc1.Cl
InChIKey: LWOSDVNDNOMPCD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 8000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 394.56, ALogP 4.65, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CN1CCC(C2=Cc3ccccc3Oc3ccccc32)CC1.Cl
InChIKey: ZNOCPDWBMYJQTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2A serotonin receptor in NIH3T3 cell line membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 291.39, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)CN.Cl
InChIKey: FHKDPFGXJOPEQS-OUKLVGRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit dog plasma renin by 50% using radio-immunoassay was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 594.74, ALogP 3.67, HBA 6, HBD 4, PSA 139.62, QED 0.22
Compound (SMILES): Cl.Clc1cccc(C(OC2CC3CCC(C2)N3)c2ccccc2)c1
InChIKey: LDDBCEQGZZKDQF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 327.86, ALogP 4.73, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChIKey: OARGPFMFRLLKPF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: KLDPYCRMHALRFQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 452.43, ALogP 7.3, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: XJHAJNWDZSAPNQ-UULHHVIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 428.53, ALogP 4.19, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): CCC1(C2=NCCN2)Cc2ccccc2O1.Cl
InChIKey: DWOIUCRHVWIHAH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): CN(CCCCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1.Cl
InChIKey: FATRFAFFOORVNP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against Butyrylcholinesterase (BuChE) from human serum
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 360.51, ALogP 4.86, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): Cl.Clc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(Cl)cc2)cc1
InChIKey: IZVXZZFCJYXMKE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity for norepinephrine transporter in rat brain using [3H]-nisoxatine as radioligand
Measurement: Ki = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 362.3, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: GMJSLABTEURMBF-CLSOAGJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 414.55, ALogP 4.08, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccccc2CC[C@@H]1N1CCCC1.Cl
InChIKey: KDIJINBLWNXXEE-IUQUCOCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the binding affinity to delta opioid receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 417.38, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccccc1N)[C@H](CN1CC[C@H](O)C1)c1ccccc1.Cl
InChIKey: MVVCJIVSQDJOOR-VKLKMBQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity to delta opioid receptor determined in the presence of [3H]- [D-Pen2,5]enkephalin using membranes prepared from rat cerebrum
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 353.47, ALogP 2.08, HBA 4, HBD 2, PSA 69.8, QED 0.78
Compound (SMILES): Br.COc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: RZBWEABVSPBQMN-DSJAQNLYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 279.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: JJUYFMNYPDZOBN-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 340.47, ALogP 3.84, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Cc1ccc(SCCCC(CN)c2ccc(F)cc2)cc1.Cl
InChIKey: RMIUGOSLJCFVED-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04055
Assay: Inhibitory activity against polymorphonuclear cell phospholipase-A2 in rat
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 303.45, ALogP 4.75, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CN1CCN(C(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1.Cl
InChIKey: FXORBQJCRPUVDJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 523.51, ALogP 3.83, HBA 4, HBD 1, PSA 72.96, QED 0.62
Compound (SMILES): C#CCN(C)C1CCc2cccc(OC(=O)N(C)CC)c21.Cl
InChIKey: GMBDCYHMAUQSQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 40-280
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl
InChIKey: GAAVUXYBLPGPAB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory concentration against BChE of human serum
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 250.34, ALogP 3.81, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: GURKHSYORGJETM-WAQYZQTGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CC/N=C(\S)NNCCN2CCOCC2)cc1
InChIKey: QTRAKZQKGFRFDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 387.53, ALogP -0.41, HBA 6, HBD 4, PSA 109.05, QED 0.16
Compound (SMILES): Cl.O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
InChIKey: HSEQUIRZHDYOIX-ZOWNYOTGSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Functional antagonism of rat 5-hydroxytryptamine 3 receptor in cell-based FLIPR assay
Measurement: IC50 = 4541 nM (pChEMBL 5.340000152587891)
Descriptors: MW 264.76, ALogP 2.16, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCOC(=O)C1(c2ccc(C)cc2)CCN(C)CC1.Cl
InChIKey: FUKKHCDZOPJNBI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 261.37, ALogP 2.52, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)cc2)CCN(C)CC1.Cl
InChIKey: DEKRJQMFOHTRRN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 281.78, ALogP 2.87, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: PNXSHNOORJKXDW-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 8
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): Br.N=C(N)SCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: FJQLQQSUKIIOJC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.51, ALogP 3.14, HBA 6, HBD 4, PSA 113, QED 0.2
Compound (SMILES): CC[C@@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1C.Cl.Cl
InChIKey: JGGCXGAPTAQBEJ-PWSSFSMVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 5 receptor
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 585.81, ALogP 3.64, HBA 5, HBD 3, PSA 93.78, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration from [3H]thymidine uptake assay in CHO10001 cells expressing human Dopamine receptor D4.2
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.Cl
InChIKey: VGGVUPJLXJREPN-JZPCNNKFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from Serotonin transporter of rat caudate putamen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)COP(O)(O)=S)n2)cc1.Cl
InChIKey: OFJKBMXVADGQHW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Effective concentration against sphingosine 1-phosphate receptor 4 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.53, ALogP 3.35, HBA 5, HBD 5, PSA 124.62, QED 0.24
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake in HEK293 cells expressing human norepinephrine transporter
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: XRZTUFUXVHJHAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 565.21, ALogP 9.4, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CC[C@H]1CN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CN1C.Cl.Cl
InChIKey: JGGCXGAPTAQBEJ-WUBJFWIESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 3 receptor
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 585.81, ALogP 3.64, HBA 5, HBD 3, PSA 93.78, QED 0.43
Compound (SMILES): Br.Oc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: NMTFVXWUQNYZCZ-SZOUEMSFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 265.36, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl
InChIKey: QNSWMJYOGMUVGO-FGTJEPSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: SBCQROHVKDLYNL-RFVHGSKJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase 8
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 439.33, ALogP 2.51, HBA 5, HBD 1, PSA 77.04, QED 0.73
Compound (SMILES): CCOC(=O)C1(c2ccc(F)cc2)CCN(C)CC1.Cl
InChIKey: DXWAUWGHBDECMU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 265.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)cc2)CC1.Cl
InChIKey: FLVSFVCLVOZNFK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor at 100 uM
Measurement: Ki = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 234.73, ALogP 2.83, HBA 2, HBD 0, PSA 27.03, QED 0.75
Compound (SMILES): Br.Clc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: WSANWTPUYUTUMS-SZOUEMSFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 283.8, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.Cl
InChIKey: YQWDCXXYJMCJIM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]-nisoxetine binding to rat norepinephrine transporter
Measurement: Ki = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 316.23, ALogP 3.52, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Br.Oc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1O
InChIKey: XVBXWCZDWVVCOR-UFUZRDLVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 281.36, ALogP 3.38, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Cl.Cl.NCc1ccncc1NCC1CCCCC1.O
InChIKey: IZOUMOBLBAFPDB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat liver Monoamine oxidase A using 5-hydroxytryptamine
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 219.33, ALogP 2.53, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCNCC1CCN(CCN)CC1.Cl
InChIKey: NEJJERUNZVZABQ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P09471
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha o1
Measurement: EC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 367.67, ALogP 5.34, HBA 3, HBD 2, PSA 41.29, QED 0.32
Compound (SMILES): C[C@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21.Cl
InChIKey: TWZDLCLCMKMJPE-OAOSNHGPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of [3H]LY-341,495 binding to mGlu2 receptors of rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP -0.99, HBA 4, HBD 4, PSA 129.72, QED 0.51
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: SOYCXNMNAAWION-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 599.65, ALogP 10.05, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: PRJJOQRCCWATMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): C[C@H](N)P(=O)(O)CC[C@H](N)C(=O)O.Cl
InChIKey: UQLYWMMBBDDWEV-JBUOLDKXSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 3698.28 nM (pChEMBL 5.429999828338623)
Descriptors: MW 210.17, ALogP -0.64, HBA 4, HBD 4, PSA 126.64, QED 0.45
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: UEXFFHIINNLMMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 627.7, ALogP 10.83, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): Cl.Cl.Fc1ccc2c(C3CCN(CCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: CBVIZALJZCCOHS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.49, ALogP 4.36, HBA 2, HBD 1, PSA 22.27, QED 0.87
Compound (SMILES): Br.Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: XKZMFZKOOHQOSQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 8765 nM (pChEMBL 5.059999942779541)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): C[C@H]1C[C@H](c2ccccc2)[C@H]2CCCCN2C1.Cl
InChIKey: QQTXLTPHSYWORY-QALYCTJVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 229.37, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCCN2C1.Cl
InChIKey: QQTXLTPHSYWORY-MNZKWVQWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 229.37, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: UURYSRCSQNHZBX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat cortical membrane
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 527.77, ALogP 6.95, HBA 3, HBD 0, PSA 9.72, QED 0.28
Compound (SMILES): Cl.O=C1CC[C@H](c2ccccc2)[C@H]2CCCCN12
InChIKey: QFJINAGKKNSIHH-DTPOWOMPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 229.32, ALogP 2.95, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-YCBFMBTMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.73, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: LRAMPPKCUBOSQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic M3 receptor
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 483.65, ALogP 3.89, HBA 5, HBD 1, PSA 71.11, QED 0.64
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccccc1)CC2.Cl
InChIKey: RXHXXXJOMBRUHW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.55, ALogP 3.19, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: MDNFGYZWOYCKLC-SNYZSRNZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 599.49, ALogP 5.84, HBA 7, HBD 2, PSA 120.34, QED 0.14
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCCCC2)n1
InChIKey: HCZJSIUBPDRQDF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 274.12, ALogP 1.64, HBA 5, HBD 2, PSA 69.48, QED 0.81
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C2(CCN(Cc3ccccc3)CC2)N(Cc2ccccc2)C1=O.Cl
InChIKey: GDYQIHVIAMOQAD-BQAIUKQQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against human recombinant CXCR4 expressed in CHO cells assessed as inhibition of human SDF1-alpha-stimulated calcium mobilization
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.57, ALogP 3.59, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CCOc1ccccc1C[C@@H](c1ccccc1)N1CCNCC1.Cl
InChIKey: YIQFFQJVNKNCNB-FYZYNONXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): C=CCOc1ccc(CN2CCC3(CC2)C(=O)NC(CC2CCCCC2)C(=O)N3CCCC)cc1.Cl
InChIKey: LUICBGOOMRHDJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.68, ALogP 4.68, HBA 4, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2.Cl
InChIKey: KAFXCXGMNHARKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of radio-isotope labeled MCP1 binding to human recombinant CCR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 2.97, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(OC)cc1)CC2.Cl
InChIKey: SYIKSULLXOWBFG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 455.64, ALogP 4.13, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCCC2)n1
InChIKey: HCZDCIQRYBCTTA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP purified from placenta
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 260.09, ALogP 1.25, HBA 5, HBD 2, PSA 69.48, QED 0.79
Compound (SMILES): C[C@@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-CACIRBSMSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen HO1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85