lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(C(=O)CCC(=O)O)C(C)C)cc3)o2)cc1
InChIKey: ZCERGCHRYHXHNX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.55, ALogP 3.75, HBA 7, HBD 2, PSA 135.8, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1
InChIKey: YCSBRVKGUOPSQB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat Alpha-1A adrenergic receptor
Measurement: Ki = 0.578 nM (pChEMBL 9.239999771118164)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(CCc3ccccc32)C1
InChIKey: FYMAEAOHOQXTEX-RIBGEGAISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.61, ALogP 3.44, HBA 3, HBD 3, PSA 91.22, QED 0.55
Compound (SMILES): Cc1ccc(C2=NCCN2)cc1
InChIKey: VDGKMJYQQUTBQD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 160.22, ALogP 1.34, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): c1ccc(C2=NCCN2)cc1
InChIKey: BKCCAYLNRIRKDJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 146.19, ALogP 1.04, HBA 2, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(CCc3ccccc3O2)C1
InChIKey: UMYPPGBOOAJIKE-YFIOFSHDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 474.61, ALogP 3.32, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): O=C(OCC(F)(F)F)C1CC2(COCc3ccccc3)C(=O)N(CCC3=CCCCC3)CC(=O)N2C1c1ccco1
InChIKey: JIANCEGGXLZMAU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 574.6, ALogP 4.96, HBA 6, HBD 0, PSA 89.29, QED 0.29
Compound (SMILES): CC(=O)c1cc2c3c(cccc3c1)C(=O)N(CC(=O)O)C2=O
InChIKey: RNDSMESOUTWBSW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was evaluated for the inhibition of Rat Lens Aldose reductase (RLAR)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.27, ALogP 1.72, HBA 4, HBD 1, PSA 91.75, QED 0.69
Compound (SMILES): CCN(SC(=S)N1CCOCC1)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: COFMNXWJFPTENQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.7, ALogP 1.59, HBA 9, HBD 1, PSA 110.01, QED 0.5
Compound (SMILES): COc1cc(=O)n2c3c(cccc13)OC(C1=NCCN1)C2
InChIKey: IXCCOVHGLIXZOA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 285.3, ALogP 0.77, HBA 6, HBD 1, PSA 64.85, QED 0.89
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(=O)O)c1OC
InChIKey: ZPHWDXVBIFAFRT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 362.39, ALogP 1.49, HBA 8, HBD 3, PSA 142.81, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(Cl)c1
InChIKey: WOCVMVUELMNEMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.91, ALogP 1.66, HBA 6, HBD 2, PSA 84.66, QED 0.62
Compound (SMILES): COc1cccc(C2=NCCN2)c1
InChIKey: CMHJEZLVLXJYQT-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 176.22, ALogP 1.04, HBA 3, HBD 1, PSA 33.62, QED 0.73
Compound (SMILES): Fc1cccc(C2=NCCN2)c1
InChIKey: QSQDHXMRVZKAHX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 164.18, ALogP 1.18, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): Cc1cccc(C2=NCC(C)N2)c1
InChIKey: JPKWOUABJRCSLE-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 174.25, ALogP 1.73, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): COc1cccc2c1C1CCN(CCNC(=O)c3ccc(F)cc3)CC1C2
InChIKey: RDKHMRVCUUWLNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 0.588 nM (pChEMBL 9.229999542236328)
Descriptors: MW 368.45, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCN(C)C(=S)SNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: ZYPUOIATTIOHKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.5, ALogP 1.35, HBA 5, HBD 2, PSA 75.43, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(NSC(=S)N2CCOCC2)c1
InChIKey: BMDGTKSCGVJCHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 333.46, ALogP 1.01, HBA 6, HBD 2, PSA 84.66, QED 0.63
Compound (SMILES): CCCC1(C2=NCCN2)CN(C)c2ccccc2O1
InChIKey: AVZLVMXUXUKAGP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.35, ALogP 2.06, HBA 4, HBD 1, PSA 36.86, QED 0.9
Compound (SMILES): Cc1cccc(C2=NCCN2)c1
InChIKey: FAZYMPYKTJYGNR-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 160.22, ALogP 1.34, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): COc1ccc2c(c1)N(C)CC(C1=NCCN1)O2
InChIKey: TZTTVGMGHGDZRY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 247.3, ALogP 0.89, HBA 5, HBD 1, PSA 46.09, QED 0.84
Compound (SMILES): COc1ccc(C2=NCCN2)cc1
InChIKey: LPRQSQCAHSRGRZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 176.22, ALogP 1.05, HBA 3, HBD 1, PSA 33.62, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NNSC(=S)N2CCOCC2)cc1
InChIKey: LDCGZFUWZKICSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 348.48, ALogP 0.52, HBA 7, HBD 3, PSA 96.69, QED 0.41
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(CC(O)c3ccccc3O2)C1
InChIKey: VUJQUKGTKIHKSW-ASNZNYLFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 490.6, ALogP 2.81, HBA 5, HBD 4, PSA 120.68, QED 0.44
Compound (SMILES): CCCc1ccc(C2=NCCN2)cc1
InChIKey: HVPREGUDLPKZGS-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 188.27, ALogP 1.99, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CC(C)c1ccc(C2=NCCN2)cc1
InChIKey: LDRLAKKRJUQXGI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 188.27, ALogP 2.16, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): CCc1ccc(C2=NCCN2)cc1
InChIKey: JJHPXSOZHPBAEZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 174.25, ALogP 1.6, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-RFZPGFLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-CWTRNNRKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CC(=O)c3ccccc3O2)C1
InChIKey: KXMBIAQXUZZYJL-SKCUWOTOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 488.59, ALogP 2.96, HBA 5, HBD 3, PSA 117.52, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)c1
InChIKey: VWJONQJOSJAUSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.64, ALogP 1.81, HBA 8, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NSC(=S)N3CCOCC3)cc2)cc1
InChIKey: MSZBMHGVHMVLSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 488.64, ALogP 1.81, HBA 8, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): CN1CC(C2=NCCN2)Oc2c1ccc1ccccc21
InChIKey: ANGBRAHAKSFWER-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 267.33, ALogP 2.04, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): CN1CC(C2=NCCN2)Oc2cc3c(cc21)CCCC3
InChIKey: PYSXCISDOZYQHZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.36, ALogP 1.76, HBA 4, HBD 1, PSA 36.86, QED 0.85
Compound (SMILES): c1ccc(-c2ccccc2C2=NCCN2)cc1
InChIKey: OBRXTTWEHKAJLH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 2.7, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human BCR-ABL T315I mutant expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-WHFBIAKZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): COC(=O)CCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: WDGZYEUAOOPNRV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 404.47, ALogP 2.36, HBA 9, HBD 2, PSA 131.81, QED 0.43
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: BYERREGDQUCYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(C2=NCCN2)cc1
InChIKey: XYDNTALWFYHWQB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 214.19, ALogP 2.06, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): Cc1ccc(C2=NCC(C)N2)cc1
InChIKey: JDEYATHEIVWDBM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 174.25, ALogP 1.73, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): c1ccc2c(c1)CC(C1=NCCN1)CO2
InChIKey: JKWPDCVONGGPIO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 202.26, ALogP 1.24, HBA 3, HBD 1, PSA 33.62, QED 0.74
Compound (SMILES): N=C(N)C1COc2ccccc2O1
InChIKey: ARTBJOMHJYNLQB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 178.19, ALogP 0.76, HBA 3, HBD 2, PSA 68.33, QED 0.49
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)Cc1ccccc1C2
InChIKey: HDLPVLYONYYNIJ-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 458.61, ALogP 3.34, HBA 3, HBD 3, PSA 91.22, QED 0.55
Compound (SMILES): CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: VXIHQTMCLKWCBN-DJSGYFEHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 338.41, ALogP 1.68, HBA 3, HBD 2, PSA 68.44, QED 0.82
Compound (SMILES): CCn1ccnc1C1COc2ccccc2O1
InChIKey: BLZOWUNQHKBMTA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 230.27, ALogP 2.42, HBA 4, HBD 0, PSA 36.28, QED 0.79
Compound (SMILES): c1cc2c3c(c1)OC(C1=NCCN1)CN3CCC2
InChIKey: PKQKKYYDWMTZCD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 243.31, ALogP 1.2, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(CC(=O)c3ccccc3O2)C1
InChIKey: KXMBIAQXUZZYJL-WZOMIXFGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 488.59, ALogP 2.96, HBA 5, HBD 3, PSA 117.52, QED 0.51
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccsc3C2C1
InChIKey: JUZQBDQBBNSXAF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro antihistamine activity by activation of 4-methylhistamine mediated by Histamine H2 receptor
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 270.4, ALogP 3.15, HBA 3, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1OC
InChIKey: CLSMEMYGPZEWAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 404.47, ALogP 2.66, HBA 8, HBD 3, PSA 142.81, QED 0.45
Compound (SMILES): NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: HBVCBMSBBJBRRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 251.29, ALogP -1.53, HBA 7, HBD 3, PSA 141.06, QED 0.55
Compound (SMILES): Fc1ccccc1C1=NCCN1
InChIKey: ZSLVJWBCLUSUOC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 164.18, ALogP 1.18, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): COC(=O)CCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: SKEWWBXPICQEBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 390.44, ALogP 1.97, HBA 9, HBD 2, PSA 131.81, QED 0.46
Compound (SMILES): c1ccc(-c2cccc(C3=NCCN3)c2)cc1
InChIKey: KMAYJLUKSOYPAE-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 222.29, ALogP 2.7, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): O=C(O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: MJALIDLCKKMBSW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 516.59, ALogP 4.07, HBA 5, HBD 1, PSA 100.29, QED 0.39
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(N)cc1
InChIKey: BKCXBMXTXLGZCV-MDWZMJQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 349.42, ALogP -1, HBA 8, HBD 2, PSA 150.5, QED 0.68
Compound (SMILES): c1ccc2ncc(C3=NCCN3)cc2c1
InChIKey: KESDOKGOUNEBIQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): CN1CCN2c3ccccc3Cc3sccc3C2C1
InChIKey: NMVGXBXUDFUBCN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro antihistamine activity by activation of 4-methylhistamine mediated by Histamine H2 receptor
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 270.4, ALogP 3.15, HBA 3, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)CNC[C@@H]1O
InChIKey: MRFFNLOQLBWKPJ-UNTFVMJOSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Compound was tested for inhibition of alpha-galactosidase from green coffee beans.
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.26
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)Cc1ccccc1C2=O
InChIKey: OXJOOXYKVPLVCS-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.59, ALogP 2.98, HBA 4, HBD 3, PSA 108.29, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)cc1Cl
InChIKey: IGUSPASPSULBFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 446.99, ALogP 0.31, HBA 8, HBD 3, PSA 144.82, QED 0.44
Compound (SMILES): c1ccc2c(c1)OC(C1=NCCN1)O2
InChIKey: AKTQIMZLIOGPQC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 190.2, ALogP 0.79, HBA 4, HBD 1, PSA 42.85, QED 0.71
Compound (SMILES): c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: KUUURIADAZPOIK-POZUXBRTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 412.6, ALogP 3.44, HBA 3, HBD 3, PSA 60.16, QED 0.66
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XEMCUJCVRDSIHH-YFVAEKQCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 425.58, ALogP 2.64, HBA 4, HBD 2, PSA 71.68, QED 0.75
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cc(C(=O)CBr)cc(c23)C1=O
InChIKey: UAHSXUKOQGHLFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was evaluated for the inhibition of Rat Lens Aldose reductase (RLAR)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.16, ALogP 2.1, HBA 4, HBD 1, PSA 91.75, QED 0.5
Compound (SMILES): CCOC(=O)CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: HCOKYCGWAYMUPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 390.44, ALogP 1.97, HBA 9, HBD 2, PSA 131.81, QED 0.46
Compound (SMILES): COC(=O)COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: JCWCJLJGVCWEJH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.36, ALogP 0.8, HBA 9, HBD 2, PSA 131.81, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: HLVQBOYEHQRWHG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat Alpha-1A adrenergic receptor
Measurement: Ki = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): CCCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: WLHKECSKEZIEND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.46, ALogP 5.42, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): O=C(Oc1ccccc1)C1CC2(CO)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: FWCXYHVYHGSMPI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 502.57, ALogP 3.37, HBA 6, HBD 1, PSA 100.29, QED 0.27
Compound (SMILES): CCN(C)C(=S)SNc1ccc(S(N)(=O)=O)cc1
InChIKey: RIRLIXYKBJQYTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 305.45, ALogP 1.63, HBA 5, HBD 2, PSA 75.43, QED 0.65
Compound (SMILES): O[C@H]1[C@H](O)[C@H](O)CN(Cc2ccccc2)C[C@H]1O
InChIKey: BNKDZUBTWKOJBR-FDYHWXHSSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibition of alpha-fucosidase from bovine kidney.
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 253.3, ALogP -1.05, HBA 5, HBD 4, PSA 84.16, QED 0.54
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(Cl)cc21
InChIKey: NVFOWHNUEYHAAI-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 251.72, ALogP 1.54, HBA 4, HBD 1, PSA 36.86, QED 0.82
Compound (SMILES): COc1cccc2c1C1CCN(CCCN3C(=O)c4ccccc4S3(=O)=O)CC1C2
InChIKey: KAOMAOPHBDZGKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 0.891 nM (pChEMBL 9.050000190734863)
Descriptors: MW 426.54, ALogP 2.89, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): COc1ccc2cc(C3=NCCN3)ccc2c1
InChIKey: PLLMNAUFJLXBDJ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 226.28, ALogP 2.2, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): c1ccc2cc(C3=NCCN3)ccc2c1
InChIKey: BGWRJAXPPYHIRG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 196.25, ALogP 2.19, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): COc1cccc2c1C1CCN(CCCCN3C(=O)c4ccccc4S3(=O)=O)CC1C2
InChIKey: DDRLEZIXSWVAIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor with [3H]5-HT
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.57, ALogP 3.28, HBA 5, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCC(=O)O)c1OC
InChIKey: LRSUQXJTLJXWDF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity for Escherichia coli Dihydrofolate reductase
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 348.36, ALogP 1.1, HBA 8, HBD 3, PSA 142.81, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)c(Cl)c1Cl
InChIKey: NFBFXEVBFIHTKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.43, ALogP 0.97, HBA 8, HBD 3, PSA 144.82, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NSC(=S)N2CCOCC2)c(I)c1
InChIKey: YJIMNOIOQJORTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.36, ALogP 1.62, HBA 6, HBD 2, PSA 84.66, QED 0.4
Compound (SMILES): c1ccc(Oc2ccc(C3=NCCN3)cc2)cc1
InChIKey: YLHFIHLJVQFJFP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 238.29, ALogP 2.83, HBA 3, HBD 1, PSA 33.62, QED 0.89
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCCN2)cc1
InChIKey: DXDHFXHPZXEBMM-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 230.19, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: WZWOJXYVHLNKQO-IDHHARJASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 437.98, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCNSC(=S)N2CCOCC2)cc1
InChIKey: WFUHXXNSQFFIMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I (CAI)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 361.51, ALogP 0.73, HBA 6, HBD 2, PSA 84.66, QED 0.45
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cc(N=C=S)cc(c23)C1=O
InChIKey: VBBIZCNBONOCLL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for 50% inhibitory concentration that was required for irreversible inhibition of aldose reductase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.31, ALogP 2.25, HBA 5, HBD 1, PSA 87.04, QED 0.53
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cc(C(=O)CI)cc(c23)C1=O
InChIKey: UUGKLXSPGMIJED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was evaluated for the inhibition of Rat Lens Aldose reductase (RLAR)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.16, ALogP 2.14, HBA 4, HBD 1, PSA 91.75, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(C2=NCCN2)cc1
InChIKey: JRUYKUSXUFPDNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 202.3, ALogP 2.33, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCC2(C)C
InChIKey: DAEKZKUAFVMFKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 314.47, ALogP 5.42, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: JIEYWGGNJSSGDF-UWUFEASWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.61, ALogP 5.35, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): C=CCN1CC(=O)N2C(c3ccco3)C(C(=O)OCc3ccccc3)CC2(COCc2ccccc2)C1=O
InChIKey: FGXAYICXNYPTBB-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 514.58, ALogP 3.9, HBA 6, HBD 0, PSA 89.29, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCCCc3ccccc3)CC(=O)N2C1c1ccco1
InChIKey: NIQWGRWPLNERPM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 572.7, ALogP 5.33, HBA 6, HBD 0, PSA 89.29, QED 0.23
Compound (SMILES): C(=C/c1ccccc1)\C1=NCCN1
InChIKey: IGISUADTPSLENQ-VOTSOKGWSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 172.23, ALogP 1.7, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: FXJCAIFBZLJKSL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 1-lipoxygenase (LOX)in RBL cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 288.43, ALogP 5.03, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: USIVMVGFDDEQAZ-MZMPZRCHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.52, ALogP 2.98, HBA 3, HBD 2, PSA 68.44, QED 0.77
Compound (SMILES): CC(C)C(NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: KDWLXRNZUBXOCU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested in vitro for ability to inhibit human leukocyte elastase activity
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.42, ALogP 2.87, HBA 6, HBD 2, PSA 106.5, QED 0.64
Compound (SMILES): CCC(C)c1ccccc1OCC1=NCCN1
InChIKey: CNNRRYTXQNWARY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 232.33, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.85
Compound (SMILES): C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: AYBCFPXLXOLPIZ-JIPXPUAJSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 567.69, ALogP 3.64, HBA 7, HBD 4, PSA 136.13, QED 0.23
Compound (SMILES): CC(C)(NCCCO)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: XUMMVMLVFBMVNO-AREMUKBSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro effective dose was measured for the growth hormone release in rat pituitary cells
Measurement: ED50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.67, ALogP 3.25, HBA 7, HBD 4, PSA 136.13, QED 0.22
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: SHPRUMMCIIQYBZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE)
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 596.61, ALogP 3.77, HBA 7, HBD 2, PSA 123.03, QED 0.3
Compound (SMILES): Cc1ccccc1OC(C)C1=NCCN1
InChIKey: MYVUTZHLBKROFO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 204.27, ALogP 1.76, HBA 3, HBD 1, PSA 33.62, QED 0.81
Compound (SMILES): CC(Oc1ccccc1C(C)C)C1=NCCN1
InChIKey: DAEHQHNTEAMXQC-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.33, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Cc1ccc(F)c(C2=NCCN2)c1
InChIKey: NXWHIOQBGWJKSH-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 178.21, ALogP 1.48, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): Fc1ccc(C2=NCCN2)cc1Cl
InChIKey: NULLYISQKKSHFO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 198.63, ALogP 1.83, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): CN1C[C@H](CN2CC(=O)NC2=O)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]21
InChIKey: ORDDZLUAKWOQJR-VVFCZOMOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 394.52, ALogP 2.98, HBA 3, HBD 2, PSA 68.44, QED 0.77
Compound (SMILES): COc1ccc(C=O)cc1O
InChIKey: JVTZFYYHCGSXJV-UHFFFAOYSA-N
Target: Aldehyde oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q06278
Assay: Inhibition of human aldehyde oxidase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): COc1cccc(C=O)c1O
InChIKey: JJVNINGBHGBWJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate.
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC(C)CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: CBXFUGGFUHJDAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.49, ALogP 5.66, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ZHXUEUKVDMWSKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 1-lipoxygenase (LOX)in RBL cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.44, ALogP 4.97, HBA 2, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): Cc1ccc(C2=NCCCCN2)cc1
InChIKey: BAKGKBYXUAKDNW-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 188.27, ALogP 2.13, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCCN1CC(C2=NCCN2)Oc2ccccc21
InChIKey: PAQQKLNYFIWNPQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 245.33, ALogP 1.67, HBA 4, HBD 1, PSA 36.86, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(C(=O)c2ccccc2)cc2c1OCC2(C)C
InChIKey: YFUHWDPSKXJUAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 308.42, ALogP 4.89, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): C[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: QXMSVDRZXCYHTI-SRCQZFHVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 296.46, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CN1C[C@H](C(=O)Nc2nccs2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21
InChIKey: OYWXVFDTIHNXDL-QGPMSJSTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.57, ALogP 4.52, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): Cc1ccc(C2=NCCCN2)cc1
InChIKey: IKBHUDGSDWDAMZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 1.73, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): Cc1ccc(-c2ncc[nH]2)cc1
InChIKey: QHNDFWPCDITBSG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 158.2, ALogP 2.39, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc3c2=O)cc1
InChIKey: HXJSJCIHKJGWCS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 584.55, ALogP 2.85, HBA 8, HBD 2, PSA 132.26, QED 0.31
Compound (SMILES): C1=C(C2=NCCN2)CCc2ccccc21
InChIKey: SXZUZNSWIBDKGQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 198.27, ALogP 2.02, HBA 2, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): C#CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: LMLIBGCGVNECIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 1-lipoxygenase (LOX)in RBL cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 298.43, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): c1ccc(NCC2=NCCN2)cc1
InChIKey: FPZTYKLEJPXTKD-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 175.24, ALogP 1.1, HBA 3, HBD 2, PSA 36.42, QED 0.72
Compound (SMILES): CCOC(=O)C1CC2(COCc3ccccc3)C(=O)N(CCC3=CCCCC3)CC(=O)N2C1c1ccco1
InChIKey: PJNULAUZYMWIKY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibitory activity against human hormone-sensitive lipase (HSL) expressed in the baculovirus was determined by p-nitrophenyl butyrate (PNPB) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.63, ALogP 4.42, HBA 6, HBD 0, PSA 89.29, QED 0.34