lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)cc1
InChIKey: BYTNBXFBFKPJJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.37, ALogP 2.84, HBA 7, HBD 0, PSA 85.85, QED 0.66
Compound (SMILES): COc1cccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)c1
InChIKey: VUXXEINXFINSCO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.37, ALogP 2.84, HBA 7, HBD 0, PSA 85.85, QED 0.66
Compound (SMILES): Cc1ccc(COc2ccc(-c3nnn(CCC#N)n3)cc2)cc1
InChIKey: VUSDBJFLQQARCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.14, HBA 6, HBD 0, PSA 76.62, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(CC(=O)NCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: OYHBIUUZIRTADX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 584.62, ALogP 2.8, HBA 7, HBD 2, PSA 117.28, QED 0.44
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCC(C)N2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: PFFBXNUVJKJZBG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 597.66, ALogP 3.88, HBA 6, HBD 3, PSA 134.07, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C1c1ccc(F)c(F)c1
InChIKey: IIGHIMZENWTPRU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 562.02, ALogP 4.05, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CC(=O)N2CCCCC2)CC1
InChIKey: QMADDIHSCBGERQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 523.12, ALogP 6.08, HBA 5, HBD 0, PSA 50.6, QED 0.34
Compound (SMILES): COc1ccc(CCC2CNc3nc(N)nc(N)c3C2)cc1OC
InChIKey: CJJAMOWGVJUCTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 329.4, ALogP 1.88, HBA 7, HBD 3, PSA 108.31, QED 0.77
Compound (SMILES): Cc1ccc(C)c(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: GETCFTYJLDUJTR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 411.59, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): Cc1cccc2nc(NCCC(C)C)oc(=O)c12
InChIKey: SLSVUBHCQIJGCZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 246.31, ALogP 2.95, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3Cl)CC2)C1c1ccc(F)c(F)c1
InChIKey: RXBNQUXJGAHNLL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 562.02, ALogP 4.05, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): CCCCCCCCNc1nc2ccccc2c(=O)o1
InChIKey: SYPQNSVRBWQOTD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 274.36, ALogP 3.96, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): O=c1oc(NC2CCCCC2)nc2ccccc12
InChIKey: JKLLSHLTRBAEJE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 244.29, ALogP 2.93, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCCCCCNc1nc2ccccc2c(=O)o1
InChIKey: VLADJZKYLVJEOC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 246.31, ALogP 3.18, HBA 4, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): COC(=O)[C@H](CC(C)C)Nc1nc2cccc(C)c2c(=O)o1
InChIKey: FVMXEQKSFRBPPE-LBPRGKRZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.35, ALogP 2.5, HBA 6, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): CC1C(=O)Nc2cc(OCc3ccccc3)ccc2C1C
InChIKey: YYDVSAWVTIHGDG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.36, ALogP 3.96, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: JICRZQUVMVWMQI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 613.79, ALogP 8.06, HBA 5, HBD 0, PSA 45.14, QED 0.17
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCCCN2C(C)=NC(C)=C(C(N)=O)C2c2ccc(F)cc2F)CC1
InChIKey: MFXXQERUKWXMIU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 552.67, ALogP 4.88, HBA 6, HBD 1, PSA 88.23, QED 0.34
Compound (SMILES): COc1cc(CCC2CNc3nc(N)nc(N)c3C2)cc(OC)c1OC
InChIKey: LSTAJDZVPLRJIW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carinii (pc)
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 359.43, ALogP 1.88, HBA 8, HBD 3, PSA 117.54, QED 0.72
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: PDUAANYGIKYUEJ-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.67, ALogP 3.42, HBA 4, HBD 3, PSA 116.35, QED 0.41
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCC(=O)N2CCCCC2)CC1
InChIKey: UDFQNKWLOCRQMR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.18, ALogP 6.86, HBA 5, HBD 0, PSA 50.6, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@H]2C)C1c1ccc(F)c(F)c1
InChIKey: JCWKQYAUPMXURC-SMFUYQKNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 586.6, ALogP 3.7, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): Cc1cccc2nc(OCC(C)C)oc(=O)c12
InChIKey: UALOKIGAFRWSKV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 233.27, ALogP 2.53, HBA 4, HBD 0, PSA 52.33, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1Cc2ccccc2C1)C(=O)C(F)(F)F
InChIKey: HPPANADHALIDGJ-FLDQDSGZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 763.24, ALogP 4.48, HBA 7, HBD 3, PSA 158.82, QED 0.23
Compound (SMILES): CCOC(=O)CNC(=O)CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(C)C
InChIKey: FYRSOHWNKUKRIN-ACHIHNKUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 743.81, ALogP 2.07, HBA 9, HBD 4, PSA 189.31, QED 0.13
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1
InChIKey: PUJGFIIBZPWGPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 330.78, ALogP 2.56, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): FC(F)(F)c1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): COC(=O)[C@H](CC(C)C)Nc1nc2ccccc2c(=O)o1
InChIKey: PHEHPOWRAHJREJ-LBPRGKRZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.32, ALogP 2.19, HBA 6, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): COC(=O)C(CC(C)C)Nc1nc2ccccc2c(=O)o1
InChIKey: PHEHPOWRAHJREJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 290.32, ALogP 2.19, HBA 6, HBD 1, PSA 81.43, QED 0.85
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](C)Nc1nc2ccccc2c(=O)o1)C(C)C
InChIKey: PTBQJFYMJWWDFU-GWCFXTLKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 347.37, ALogP 1.3, HBA 7, HBD 2, PSA 110.53, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc2c(=O)oc(NC(C)C)nc2c1
InChIKey: PQFFCRHBOJOUTN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 261.28, ALogP 1.97, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: KIYLEUCIWFUYOC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 346.4, ALogP 1.79, HBA 4, HBD 6, PSA 157.1, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]c(CCCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
InChIKey: JSWDSBAWSDFTEK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.43, ALogP 2.18, HBA 4, HBD 6, PSA 157.1, QED 0.23
Compound (SMILES): Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCN2CCCCC2)CC1
InChIKey: LQJLTYMDYCZNNA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity at cloned Neuropeptide Y-1 receptor expressed in AV-12 cells is evaluated.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 523.17, ALogP 6.95, HBA 5, HBD 0, PSA 33.53, QED 0.27
Compound (SMILES): CCc1cccc2nc(N)oc(=O)c12
InChIKey: UWDANBPOSJFHEG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 190.2, ALogP 1.33, HBA 4, HBD 1, PSA 69.12, QED 0.74
Compound (SMILES): Cc1cccc2nc(C(F)(F)F)oc(=O)c12
InChIKey: NMGDXCBZTVNKBJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 229.16, ALogP 2.52, HBA 3, HBD 0, PSA 43.1, QED 0.7
Compound (SMILES): O=c1oc(C(F)(F)F)nc2ccccc12
InChIKey: GHLXPUXNDMOETG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 215.13, ALogP 2.21, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): c1ccc2c(c1)C1CCCCC21N1CCCCC1
InChIKey: YSXPXBOBMSADAA-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]-TCP binding to PCP receptor obtained from tissue homogenate preparation of fresh whole rat brain minus cerebellum
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 241.38, ALogP 4.04, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Nc1nc2nn(CCc3cccc4ccccc34)cc2c2nc(-c3ccco3)nn12
InChIKey: KVPYVHAQCCBFJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 267-453
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.43, ALogP 3.71, HBA 8, HBD 1, PSA 100.06, QED 0.49
Compound (SMILES): CCCCN(C(C)=O)c1nc2ccccc2c(=O)o1
InChIKey: PLPWPHCZYFQRIR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 260.29, ALogP 2.34, HBA 4, HBD 0, PSA 63.41, QED 0.85
Compound (SMILES): CC(=O)N(C)c1nc2ccccc2c(=O)o1
InChIKey: DERIJGGASVWKIJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 218.21, ALogP 1.17, HBA 4, HBD 0, PSA 63.41, QED 0.72
Compound (SMILES): O=c1oc(N2CCOCC2)nc2ccccc12
InChIKey: OUWRLMRRPPQZIU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 232.24, ALogP 1.02, HBA 5, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): CCC(C)CNc1nc2cccc(C)c2c(=O)o1
InChIKey: HKYMJMGAGKAVQD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 246.31, ALogP 2.95, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCCC(C)Nc1nc2cccc(C)c2c(=O)o1
InChIKey: AESKPKJJKZKDHI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 246.31, ALogP 3.1, HBA 4, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): CCCCCNc1nc2cccc(C)c2c(=O)o1
InChIKey: ZRBBKASSHCTPPF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 246.31, ALogP 3.1, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCCCNc1nc2c(C)cccc2c(=O)o1
InChIKey: VPONVVHFCFZMBG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 232.28, ALogP 2.71, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): O=c1oc(N2CCCCC2)nc2ccccc12
InChIKey: SWRDBJRQOWWFLS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 230.27, ALogP 2.18, HBA 4, HBD 0, PSA 46.34, QED 0.75
Compound (SMILES): Clc1cc(Cl)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: VLLJECVRBGSGCF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 452.43, ALogP 6.8, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)C1c1ccc(F)c(F)c1
InChIKey: QORSFUXHRJFURF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 572.57, ALogP 3.31, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: VXHOIUCHSWQRDN-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 549.72, ALogP 1.26, HBA 6, HBD 3, PSA 153.73, QED 0.33
Compound (SMILES): CCOc1nc2cc(N)cc(CC)c2c(=O)o1
InChIKey: HTTJGORHVJQXCB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 234.25, ALogP 1.73, HBA 5, HBD 1, PSA 78.35, QED 0.82
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)c1
InChIKey: HYVWZSOVPVUCPR-VMPREFPWSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 584.7, ALogP 3.75, HBA 6, HBD 3, PSA 142.65, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: AMFFOPLMFPHBEI-GOTSBHOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity towards thrombin
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 508.6, ALogP 2.18, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): Cc1cccc2nc(CBr)oc(=O)c12
InChIKey: BXGRIAMGFCKSLJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 254.08, ALogP 2.39, HBA 3, HBD 0, PSA 43.1, QED 0.73
Compound (SMILES): O=c1oc(CBr)nc2ccccc12
InChIKey: WEPHCGACXIAFJQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 240.06, ALogP 2.08, HBA 3, HBD 0, PSA 43.1, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3cc(Br)c(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: WMUVQLDTRXROGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells; range 327-462
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 735.62, ALogP 7.56, HBA 8, HBD 2, PSA 115.17, QED 0.17
Compound (SMILES): C[Si](C)(C)CCOC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: XMDVFPVALIMTTG-MKKRQWMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 680.88
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: LXRTYSPGPRSKRZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 527.57, ALogP 3.4, HBA 6, HBD 2, PSA 94.22, QED 0.42
Compound (SMILES): Cc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: MCHFVMZJGMVKRA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 397.56, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): N#Cc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: VXGPTRVARWWDQI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at MrgX1 (unknown origin) by beta-lactamase reporter gene assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 408.55, ALogP 5.37, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: GBGJHGBFMCNNKU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 451.53, ALogP 6.52, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): O=c1oc(N2CCCC2)nc2ccccc12
InChIKey: FPJDJGARVSINNC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 216.24, ALogP 1.79, HBA 4, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): Clc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: NEMILYAYVCLLDG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 417.98, ALogP 6.15, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1Cc2ccccc2C1
InChIKey: MMUFBSFVJPKCDL-TWJUONSBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 831.34, ALogP 4.51, HBA 9, HBD 3, PSA 185.12, QED 0.13
Compound (SMILES): CC(C)CN(CC(C)C)c1nc2ccccc2c(=O)o1
InChIKey: OIZCEDXQQNRENI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 274.36, ALogP 3.31, HBA 4, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: UZMKDOUDIGKWHV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 671.57, ALogP 6.97, HBA 5, HBD 2, PSA 90.98, QED 0.2
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: CHKOUYJMMIYLHA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 602.68, ALogP 5.66, HBA 5, HBD 2, PSA 90.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: DMMNMIJPRNMLBQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 570.6, ALogP 2.5, HBA 7, HBD 3, PSA 137.31, QED 0.33
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(=O)OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: FANFEKCLDFPOHE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 585.61, ALogP 3.19, HBA 8, HBD 2, PSA 120.52, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3[N+](=O)[O-])C[C@@H]2C)C1c1ccc(F)c(F)c1
InChIKey: JCWKQYAUPMXURC-LFUZPPSTSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 586.6, ALogP 3.7, HBA 8, HBD 2, PSA 137.36, QED 0.21
Compound (SMILES): Cc1cccc2ncoc(=O)c12
InChIKey: AOBYNGHFLLEIMG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 161.16, ALogP 1.5, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): CCNc1nc2ccccc2c(=O)o1
InChIKey: DDUMDEDCIVMDDE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 190.2, ALogP 1.62, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CNc1nc2c(C)cccc2c(=O)o1
InChIKey: RMASDEAEPZRJDI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 190.2, ALogP 1.54, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CNc1nc2cccc(C)c2c(=O)o1
InChIKey: ACOCEQRHKLKVFH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 190.2, ALogP 1.54, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): O=C(c1nc2ccccc2c(=O)o1)[C@@H]1CCCN1
InChIKey: RGKAUVOPKOKRNE-JTQLQIEISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 244.25, ALogP 1.12, HBA 5, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](CC(=O)O)Cc3ccccc3)N2C1=O
InChIKey: FORFDJKYIXRELO-ABQRKTDGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.62, ALogP 3.46, HBA 5, HBD 4, PSA 140.83, QED 0.36
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PCHYMTHJLQQDLT-DRBLOIPVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: AVZNXYFYVNZTRE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 569.61, ALogP 2.2, HBA 6, HBD 4, PSA 154.1, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: PKOIYURUOMCFSD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 562.02, ALogP 4.05, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): CN(C)C1CCN(CCc2c(C#Cc3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: FXXMMSPXYDJMGW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.47, ALogP 6.18, HBA 3, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): COCC1=C(C(=O)OC)C(c2cc(F)c(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIKey: IAPFEDPQSKFUSX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 658.67, ALogP 4.03, HBA 8, HBD 1, PSA 117.72, QED 0.35
Compound (SMILES): COc1cc2nc(SCc3ccccc3)oc(=O)c2cc1OC
InChIKey: NZCOLJQFXINCSG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 329.38, ALogP 3.5, HBA 6, HBD 0, PSA 61.56, QED 0.67
Compound (SMILES): Cc1cccc2c(=O)oc(SCc3ccccc3)nc12
InChIKey: PEWTUSXZPPBTMM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.35, ALogP 3.79, HBA 4, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): CCOC(=O)[C@H](C)Nc1nc2ccccc2c(=O)o1
InChIKey: HAZJELIEPHBNPC-QMMMGPOBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 262.26, ALogP 1.55, HBA 6, HBD 1, PSA 81.43, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCCN2CCN(c3ccccc3OC)CC2)C1c1ccc(F)c(F)c1
InChIKey: AOIKUDXNCODUKV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 540.66, ALogP 5.19, HBA 7, HBD 0, PSA 57.61, QED 0.31
Compound (SMILES): CCCc1cccc2nc(OCC)oc(=O)c12
InChIKey: LMJPHMNRIQNQKP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 233.27, ALogP 2.54, HBA 4, HBD 0, PSA 52.33, QED 0.81
Compound (SMILES): CCOc1nc2cccc(C(Br)Br)c2c(=O)o1
InChIKey: NWLKTTGIWHTWCX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 363.01, ALogP 3.38, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): CCOc1nc2cccc(CBr)c2c(=O)o1
InChIKey: ICHHMWOXYOAUMX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 0.06761 nM (pChEMBL 10.170000076293945)
Descriptors: MW 284.11, ALogP 2.48, HBA 4, HBD 0, PSA 52.33, QED 0.81
Compound (SMILES): c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIKey: ZNUJWZLCROWJAJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.54, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(OC(C)=O)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: YARZXKRRRMSSKW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 584.62, ALogP 4.13, HBA 7, HBD 2, PSA 117.28, QED 0.35
Compound (SMILES): Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)CCNCC2)c1
InChIKey: YPGIWJYVYKQSFG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory concentration against Opioid receptor mu 1 using [3H]DAMGO ligand
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 293.45, ALogP 4.59, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CC(C)Nc1nc2cc(N(C)C)ccc2c(=O)o1
InChIKey: UFTVAPBBFVEWHK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 247.3, ALogP 2.07, HBA 5, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CCSc1nc2ccc(N(C)C)cc2c(=O)o1
InChIKey: UEYAMPKIMZZZEN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 250.32, ALogP 2.37, HBA 5, HBD 0, PSA 46.34, QED 0.78
Compound (SMILES): CN(C)C1CCN(CCc2c(Cc3ccc(Cl)cc3Cl)sc3ccccc23)CC1
InChIKey: SPBBSODFKMLVAT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]pPYY from AV12 cell line stably transfected with cloned human neuropeptide Y receptor type 1.
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 447.48, ALogP 6.37, HBA 3, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): CC(C)COc1nc2ccccc2c(=O)o1
InChIKey: YNXQYNWNMGXJRL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 219.24, ALogP 2.22, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): CCOC(=O)Nc1ccc2c(=O)oc(OCC)nc2c1
InChIKey: GCQXGGDPSKIGPI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 278.26, ALogP 2.16, HBA 6, HBD 1, PSA 90.66, QED 0.92
Compound (SMILES): N#CCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: ZLWHHRRZGNHXAQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 244.21, ALogP 1.16, HBA 7, HBD 0, PSA 110.53, QED 0.59
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccccc3I)cc2)n1
InChIKey: VXOGKTBRLMWOFZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.23, ALogP 2.52, HBA 6, HBD 1, PSA 73.06, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(CCCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VKJWHZVTJUKYAU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 569.65, ALogP 4.86, HBA 6, HBD 1, PSA 88.18, QED 0.33
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIKey: FQUQPNDGBZDOFM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 640.68, ALogP 3.9, HBA 8, HBD 1, PSA 117.72, QED 0.45
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC/C(CCCCCCCC3=C[C@H](C)OC3=O)=N\O)O2)O1
InChIKey: LNFDDUPIVWWKNE-SXXIFSKSSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 635.93, ALogP 8.33, HBA 8, HBD 3, PSA 117.81, QED 0.03
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC(O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: ZKPIIYAYSXXUDC-OKFJYEHJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CCCCCCCCCCC(=O)[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: DFVLOQMPEVDZAU-VWQMRVPLSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 616.88, ALogP 8.48, HBA 7, HBD 0, PSA 95.97, QED 0.07
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)(c3ccc(F)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: ABJKTLXATIQLEH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 638.66, ALogP 5.94, HBA 5, HBD 2, PSA 90.98, QED 0.18
Compound (SMILES): COc1ccc(COc2ccc(-c3nnn(CCO)n3)cc2)cc1
InChIKey: LSPRSFLQIBYIMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.36, ALogP 1.92, HBA 7, HBD 1, PSA 82.29, QED 0.71
Compound (SMILES): CCC1=C(C(=O)OC)C(c2ccc(F)cc2F)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C(=O)N1
InChIKey: ZTAFSHDVHGVXTJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 584.62, ALogP 2.89, HBA 7, HBD 3, PSA 137.31, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(C(C)=O)cc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VOBJKTXVNRAUOO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 569.61, ALogP 3.6, HBA 7, HBD 2, PSA 111.29, QED 0.28
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCC(=O)CC3=C[C@H](C)OC3=O)O2)O1
InChIKey: QAHJGPSYZILCHQ-DQOXXXPWSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 620.91, ALogP 8.07, HBA 7, HBD 2, PSA 102.29, QED 0.08
Compound (SMILES): CCSc1nc2ccc(C)cc2c(=O)o1
InChIKey: DPWXPOKLEZCKAW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 221.28, ALogP 2.61, HBA 4, HBD 0, PSA 43.1, QED 0.73
Compound (SMILES): O=c1oc(OCc2ccccc2)nc2ccccc12
InChIKey: XGGBVRLLWXYLJS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 253.26, ALogP 2.77, HBA 4, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): CC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1ccc(F)c(F)c1
InChIKey: MGEPWLHHOOYNQU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 554.6, ALogP 2.91, HBA 6, HBD 3, PSA 128.08, QED 0.43
Compound (SMILES): CC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C(N)=O)CC2)C1c1cc(F)c(F)c(F)c1
InChIKey: XQFNJNZLLWMIES-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against Alpha-1A adrenergic receptor of human liver microsomes.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 572.59, ALogP 3.05, HBA 6, HBD 3, PSA 128.08, QED 0.33
Compound (SMILES): FC(F)(F)c1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: FWWHAAGOCFCRFY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.53, ALogP 6.52, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): Fc1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIKey: ZTQWBNHZWSYFKN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 401.52, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): Clc1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIKey: MCBFENXHBLXDFW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.98, ALogP 6.15, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](C)[C@@H]2S(=O)(=O)C1
InChIKey: FZSXTEWUAWLYKA-OQPBUACISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) at pH 7.5
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 359.4, ALogP 0.38, HBA 7, HBD 0, PSA 107.05, QED 0.53
Compound (SMILES): N#CCCn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: JYWRGGNXKMXAJS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 233.66, ALogP 1.91, HBA 5, HBD 0, PSA 67.39, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2/C=C1/CC1COP(=O)(O)P(=O)(O)P(=O)(O)O
InChIKey: LKLMGCFUHMAWCU-KXFIGUGUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase wild-type (RT wt)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 425.17, ALogP 0.75, HBA 9, HBD 5, PSA 210.98, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@@H](CC(=O)O)Cc3ccccc3)N2C1=O
InChIKey: FORFDJKYIXRELO-LDLZHSJESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.62, ALogP 3.46, HBA 5, HBD 4, PSA 140.83, QED 0.36
Compound (SMILES): C[Si](C)(C)CCOC(=O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: XMDVFPVALIMTTG-XQSZSLLBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 680.88
Compound (SMILES): C[Si](C)(C)CCOC(=O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: XMDVFPVALIMTTG-PAYPNKQLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 680.88
Compound (SMILES): COc1cccc(COc2ccc(-c3nnn(CCO)n3)cc2)c1
InChIKey: KUHDSHAIFLUFBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.36, ALogP 1.92, HBA 7, HBD 1, PSA 82.29, QED 0.71
Compound (SMILES): OCCn1nnc(-c2ccc(OCc3ccc(F)cc3)cc2)n1
InChIKey: WOORMFWKCCXKQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory activity against rat brain Monoamine oxidase A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.32, ALogP 2.05, HBA 6, HBD 1, PSA 73.06, QED 0.75
Compound (SMILES): c1ccc(C2(c3ccccc3)CCNCC2)cc1
InChIKey: BTVVEKSXUOEVAY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory concentration against Opioid receptor mu 1 using [3H]DAMGO ligand
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 237.35, ALogP 3.36, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccc(C)cc3)(c3ccccc3C)CC2)C1c1ccc(F)c(F)c1
InChIKey: ARVUOFMRSSPQPL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro binding affinity against alpha-1A adrenergic receptor of human liver microsomes
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 630.74, ALogP 6.28, HBA 5, HBD 2, PSA 90.98, QED 0.23