lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: LVLHBWOOOBYHDU-RNEDXHKXSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 600.67, ALogP -1.78, HBA 8, HBD 8, PSA 263.19, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: QPHIBCDEDICXDK-YTACWGLBSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 891.98, ALogP -2.72, HBA 12, HBD 12, PSA 370.72, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: GWJHMBLTZWWMLS-HWGWDCSQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 962.07, ALogP -3.82, HBA 13, HBD 13, PSA 405.61, QED 0.04
Compound (SMILES): COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C)cc1
InChIKey: WGDSWLIQNOFAQT-NWIUWDKRSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 977.08, ALogP -2.92, HBA 13, HBD 12, PSA 388.82, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(C(C)C(=O)O)c(C)n2Cc1ccc(Cl)cc1
InChIKey: XAOKFPFUIOEWQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.84, ALogP 4.85, HBA 3, HBD 1, PSA 51.46, QED 0.71
Compound (SMILES): Fc1cc(Cc2ccccc2)ccc1OCCN1CCCC1
InChIKey: SFZIUDIOAVNNBZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.39, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(C(C)CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: ZGLPWVFYTARBPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.32, ALogP 5.35, HBA 3, HBD 1, PSA 51.46, QED 0.59
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: HJUNLGMNGKSEGA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 566.08, ALogP 5.5, HBA 7, HBD 1, PSA 107.36, QED 0.25
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)nnc1NCCN1CCCCC1.O=C(O)C(=O)O
InChIKey: CUITUEPOLFQGKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.86, ALogP 4, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): COc1cc(Br)ccc1CCN
InChIKey: OTADZJZZPXOZQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 230.1, ALogP 1.96, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): O=C(Cn1ccnc1)c1cccc2ccccc12
InChIKey: OQYTVTMYRAGJMK-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 236.27, ALogP 2.92, HBA 3, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): O=C(O)C(=O)O.c1ccc(C2=NNC(NCCN3CCCCC3)=NC2)cc1
InChIKey: PKPHKFOJJALRLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 285.39, ALogP 1.43, HBA 5, HBD 2, PSA 52.02, QED 0.88
Compound (SMILES): CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc31)C2(C)C
InChIKey: ZDXGFIXMPOUDFF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 315.46, ALogP 3.22, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): COCC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: FFHXPODNSDTLFG-OALUTQOASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity tested against human Cathepsin K
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.52, ALogP 3.07, HBA 5, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: WUJUBERMAKRECF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.68, ALogP 5.23, HBA 4, HBD 1, PSA 68.53, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(CCCC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: UJXYNESDORVEQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.32, ALogP 5.18, HBA 3, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1
InChIKey: SCMVHZTUMLWXFV-JMLCCBQJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 387.53, ALogP 1.61, HBA 4, HBD 5, PSA 134.09, QED 0.34
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: SSPMQQSXRJFYNN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.05, ALogP 5.41, HBA 6, HBD 2, PSA 118.36, QED 0.27
Compound (SMILES): COc1cc(I)ccc1CC(C)N
InChIKey: WPUXCVOFWTUZTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 291.13, ALogP 2.19, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCC3)nc2)cc1
InChIKey: MCGFOOXUAVKEAY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 282.39, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): c1ccc(-c2cccc(OCCN3CCCC3)c2)cc1
InChIKey: KZLGZZMQKAOWEY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 267.37, ALogP 3.83, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(C)N(CCOc1ccc(Cc2ccccc2)cc1)C(C)C
InChIKey: VENAHOHBXAUADX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.47, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)S2(=O)=O
InChIKey: DDPUNWIHQJWEDJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 606.51, ALogP 2.72, HBA 9, HBD 1, PSA 141.6, QED 0.49
Compound (SMILES): COc1cc2nc(C)c(CCN3CCc4oc5ccccc5c4C3)c(=O)n2cc1OC
InChIKey: MBPZQLMDDBIIGZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 419.48, ALogP 3.37, HBA 7, HBD 0, PSA 69.21, QED 0.49
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCC(=O)O)c1Cl)C2=O
InChIKey: RMIJVTQGJDXSEB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition against human leukocyte elastase (HLE) expressed as an apparent binding constant
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 532.35, ALogP 3.55, HBA 8, HBD 1, PSA 136.51, QED 0.51
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc2ncccc2c1
InChIKey: ATXZFKJGCDBQES-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against CCK A receptor in pancreatic acinar cell
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.57, ALogP 4.41, HBA 4, HBD 2, PSA 99.6, QED 0.42
Compound (SMILES): COc1cccc(Br)c1CC(C)N
InChIKey: VMDZBCVKHFIYOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 244.13, ALogP 2.35, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CN(C)CCOc1ccc(Cc2ccccc2)cc1
InChIKey: BVGZXBZXUWTJHR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 255.36, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCNC(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2
InChIKey: ONKLJYZLUGVESH-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 300.45, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): C#CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: XHVMTLOXBRVJSM-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 254.33, ALogP 1.52, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: PFSPSDHEYBMTQM-KMDXXIMOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.6, ALogP 3.48, HBA 4, HBD 3, PSA 86.71, QED 0.43
Compound (SMILES): COc1cc(C)ccc1CCN
InChIKey: MJUPKSHVRMHWMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 165.24, ALogP 1.5, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): CCCc1ccc(CC(C)NC)cc1
InChIKey: IIRAUZQVFXYSCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 1935 nM (pChEMBL 5.710000038146973)
Descriptors: MW 191.32, ALogP 2.79, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): COc1ccc(C[C@@H](CO)Nc2ccncc2S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: MKNSIWUSPRUKRX-WNJJXGMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 598.74, ALogP 3.59, HBA 7, HBD 3, PSA 120.86, QED 0.26
Compound (SMILES): O=C1CCc2cc(OCCCC(F)(F)F)ccc21
InChIKey: NXDUCJHCTJGKBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured
Measurement: IC50 = 0.318 nM (pChEMBL 9.5)
Descriptors: MW 258.24, ALogP 3.54, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): c1ccc(OC[C@@H]2CC[C@H]3CN(c4ccccc4)CCN3C2)cc1
InChIKey: KATJMALRFZLGNX-QUCCMNQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 322.45, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: WJGJMQOQYKOAQP-ROUUACIJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 366.42, ALogP 1.99, HBA 3, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): C=CCNC(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2
InChIKey: BFWXRKAZGSGLJZ-NVXWUHKLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 298.43, ALogP 3.12, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)CN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: MHDYVLNVEGHSGG-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 272.39, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: NKBFLPNYTZKMLW-KMDXXIMOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 476.6, ALogP 3.48, HBA 4, HBD 3, PSA 86.71, QED 0.43
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-VRTFYRIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@H](c1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-GYZIEVATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-VRTFYRIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): O=C([C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cnccc1N[C@H](COCCO)Cc1ccccc1)N1CCC(CCCl)CC1
InChIKey: BTTFNLVNOGTFSD-FIBWVYCGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 645.22, ALogP 3.58, HBA 8, HBD 4, PSA 141.09, QED 0.14
Compound (SMILES): Cc1nc2c(O)cccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: UDURNHDRCUMUOV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 375.43, ALogP 3.06, HBA 6, HBD 1, PSA 70.98, QED 0.6
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: XEDWKSFZTLIHLE-YTFADBMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CC(N)Cc1ccc(OC(=O)c2ccccc2)cc1
InChIKey: OXMWBOHHPNEKHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was tested for binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 255.32, ALogP 2.8, HBA 3, HBD 1, PSA 52.32, QED 0.67
Compound (SMILES): CN1CCN(c2ccc3c(n2)-c2ccccc2C3)CC1
InChIKey: JUPOMVKEXZPGAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]- -OH-DPAT bound to 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): O=c1c(=O)c2ccc(OCCCC(F)(F)F)cc2c1=O
InChIKey: SQGTVISHBDLHBU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 286.21, ALogP 1.52, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): c1ccc(OC[C@@H]2CC[C@H]3CN(c4ccccn4)CCN3C2)cc1
InChIKey: CFDPQJPZOGBUMP-MSOLQXFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 323.44, ALogP 3.06, HBA 4, HBD 0, PSA 28.6, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: CWRQNZXCKKVFTG-MJGOQNOKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 381.48, ALogP 2.41, HBA 6, HBD 1, PSA 70.59, QED 0.86
Compound (SMILES): COC(=O)c1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: XAVXJXMGRFXIFC-AEFFLSMTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 382.46, ALogP 2.24, HBA 7, HBD 0, PSA 67.79, QED 0.73
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@H](S)c1ccc2c(c1)OCO2
InChIKey: YZHQLHZXTSWUDM-JCYRPKCISA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 532.62, ALogP 3.86, HBA 6, HBD 3, PSA 105.17, QED 0.38
Compound (SMILES): Cc1nc2cccc(C)n2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: PUJAGVRPJZNJPF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NCc2ccccc2)cc1
InChIKey: QCOOXVOPOLPGRJ-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin
Measurement: Ki = 97200 nM (pChEMBL 4.010000228881836)
Descriptors: MW 473.6, ALogP 3.5, HBA 4, HBD 3, PSA 101.29, QED 0.35
Compound (SMILES): Cc1nc2c(Cl)cc(C(F)(F)F)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: JRMVEEDZCPVFFK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 461.87, ALogP 5.02, HBA 5, HBD 0, PSA 50.75, QED 0.43
Compound (SMILES): CCOc1ccc(CC(C)N)cc1
InChIKey: CCAMEVFYMFXHEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Compound was tested for binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 179.26, ALogP 1.98, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1ccc2nc(C)c(CCN3CCc4oc5ccccc5c4C3)c(=O)n2c1
InChIKey: FPQNWBCHCMEAKI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2sc3ccccc3c2C1
InChIKey: JMXRRARDLWHYJN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 375.5, ALogP 3.82, HBA 5, HBD 0, PSA 37.61, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCCN1CCc2oc3ccccc3c2C1
InChIKey: KKLYBLFGKSXYJZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 373.46, ALogP 3.74, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): CCC1CCN(C(=O)[C@H](Cc2ccc(N)cc2)NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccc(OC)cc2)CC1
InChIKey: HULKTUURAXJLMW-WNJJXGMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 595.77, ALogP 3.23, HBA 8, HBD 4, PSA 146.88, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(N)=O
InChIKey: MTECEAKQYQWUJQ-CEDRMGBBSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 920.03, ALogP -3.99, HBA 13, HBD 13, PSA 402.53, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: WCZQZUFNUUPDEL-PZVXROTRSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 947.06, ALogP -2.91, HBA 13, HBD 12, PSA 387.95, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: BVFMCEMUOPLGIC-OUCXNVJNSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 961.08, ALogP -2.52, HBA 13, HBD 12, PSA 387.95, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CCN[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)C)C(=O)O
InChIKey: WAHQTFDYAUEYAM-GJESPUSISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity was determined against HSV-1 Ribonucleoside diphosphate reductase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 922, ALogP -2.79, HBA 13, HBD 13, PSA 390.95, QED 0.04
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@H](S)Cc1ccccc1
InChIKey: ARLLTWAARBFLHJ-KKUQBAQOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 502.64, ALogP 4, HBA 4, HBD 3, PSA 86.71, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CO)C1=O)C(=O)c1nccs1
InChIKey: HGRCOLNLPYSFLT-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.68, ALogP -0.89, HBA 9, HBD 5, PSA 198.88, QED 0.09
Compound (SMILES): NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(O)CC2)cc1
InChIKey: LTDRYDHVYJFYIH-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 467.59, ALogP 2.17, HBA 5, HBD 3, PSA 112.73, QED 0.49
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: SZIZDWGFPAWWST-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin
Measurement: Ki = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 411.53, ALogP 2.28, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): Cc1cc(C)n2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc2c1
InChIKey: GICQFAWDMCTLDM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 387.48, ALogP 3.97, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): Cc1ccn2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc2c1
InChIKey: FGTWZUQEDNXLLZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GHCQVWCTWHWODK-VYTSZGCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 585.71, ALogP 1.75, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): O=c1c(CCN2CCc3oc4ccccc4c3C2)c(Cc2ccccc2)nc2ccccn12
InChIKey: WGLYZLZIIJTKAG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 435.53, ALogP 4.63, HBA 5, HBD 0, PSA 50.75, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: NCXUXUKCCASIQQ-SZLTWBEZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to Orexin receptor type 1 was determined using laser scanning cytometry
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 1585.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: NNVHPEYZHVLEFM-ZWGHFTKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1456.72
Compound (SMILES): c1ccc(-c2cnc(NCCN3CCCCC3)nc2)cc1
InChIKey: WLOLHIWKACXDPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.39, ALogP 3.04, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): Cc1nc2ccc(I)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: RTXNZOCMRSFEID-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 485.33, ALogP 3.95, HBA 5, HBD 0, PSA 50.75, QED 0.41
Compound (SMILES): NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)cc1
InChIKey: JRPYOHXZWUOKAD-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.57, ALogP 2.81, HBA 4, HBD 2, PSA 92.5, QED 0.59
Compound (SMILES): Clc1ccc2c(c1)N=C1CCCCCN1C2
InChIKey: JHFVYQMIQHRAQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 234.73, ALogP 3.76, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RCMWNNJFKNDKQR-UFYCRDLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity for Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.49, ALogP 1.07, HBA 5, HBD 4, PSA 132.96, QED 0.5
Compound (SMILES): O=C(O)[C@H](O)CNC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: QAQRHURCJWHRJU-GBESFXJTSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Compound was evaluated for the ability to inhibit neutral endopeptidase purified from rabbit kidney
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): C=C(C)C(=O)OC1CCC2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIKey: XYCPEHAPRMZWKX-MKUMLKGRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.5, ALogP 2.44, HBA 6, HBD 2, PSA 79.23, QED 0.59
Compound (SMILES): C=C(COC1CCC2(O)C3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5)C(=O)OC
InChIKey: ZLKXBHFJETUNMU-JBFAYCCDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 441.52, ALogP 2.07, HBA 7, HBD 2, PSA 88.46, QED 0.52
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: JWNPHYQMHWXDFC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.9, ALogP 4.27, HBA 7, HBD 1, PSA 98.72, QED 0.44
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1
InChIKey: UHNXRNGVJPQZLT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.92, ALogP 4.06, HBA 7, HBD 1, PSA 81.65, QED 0.46
Compound (SMILES): CCC1CCN(C(=O)[C@H](Cc2ccc(N)cc2)NS(=O)(=O)c2cnccc2N[C@H](COCCO)Cc2ccccc2)CC1
InChIKey: ROPFXCPZGNPSNH-JDXGNMNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 609.79, ALogP 3.23, HBA 8, HBD 4, PSA 146.88, QED 0.15
Compound (SMILES): Clc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: AIASBFLKLNIZOK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: FXXLTIFEBMOGOJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCc2ccccc2)CC1=O
InChIKey: NTDMZLMRXGXCAE-KEKPXRHTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 622.76, ALogP 4.3, HBA 7, HBD 2, PSA 134.35, QED 0.34
Compound (SMILES): c1ccc(-c2ccc(NCCN3CCCCC3)nc2)cc1
InChIKey: FSAFPGKCBBKEIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 281.4, ALogP 3.65, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): Cc1nc2c(Cl)cc(Cl)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: AKZOIEBLVQLVTR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 428.32, ALogP 4.66, HBA 5, HBD 0, PSA 50.75, QED 0.48
Compound (SMILES): O=C1c2ccccc2[C@H]2SCCN1c1ccccc12
InChIKey: VGEGNGAIENVTED-OAHLLOKOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibitory activity against HIV-1 Reverse Transcriptase
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 267.35, ALogP 3.48, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(O)[C@H](CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIKey: QAQRHURCJWHRJU-FHWLQOOXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Compound was evaluated for the ability to inhibit neutral endopeptidase purified from rabbit kidney
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3ccc(Cl)cc3c2C1
InChIKey: RJGDAIXCXQIWEK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity at human Alpha-2A adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3c(Cl)cccc3c2C1
InChIKey: HNRZWHPQDGUUSO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): COc1cccn2c(=O)c(CCN3CCc4oc5ccccc5c4C3)c(C)nc12
InChIKey: HPNSJGWCFMHOJX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 389.46, ALogP 3.36, HBA 6, HBD 0, PSA 59.98, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN[C@@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CVVJWXLMPOAYBP-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 471.59, ALogP 0.12, HBA 7, HBD 5, PSA 153.3, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](CC(=O)O)C1=O)C(=O)c1nccs1
InChIKey: OUDNSCJTJRJDGT-ROUUACIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 593.69, ALogP -0.41, HBA 9, HBD 5, PSA 215.95, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1C=CN[C@@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: OTQBZAYKOVUXSV-STQMWFEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.58, ALogP -1.39, HBA 8, HBD 8, PSA 215.2, QED 0.07
Compound (SMILES): N=c1c2ccc(Cl)cc2nc2n1CCCCC2
InChIKey: YQSFVLAYSTUSTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.73, ALogP 2.9, HBA 3, HBD 1, PSA 41.67, QED 0.76
Compound (SMILES): S=c1c2ccc(Cl)cc2nc2n1CCCCC2
InChIKey: HZJMNKSWEHKWFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.78, ALogP 4.15, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): O=c1c2ccc(Cl)cc2nc2n1CCCCC2
InChIKey: GXAOGWQBVDMAMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against human erythrocyte acetylcholinesterase
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 248.71, ALogP 2.78, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=C(O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: NJCVLWGVNLGBGT-FHWLQOOXSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Compound was evaluated for the ability to inhibit neutral endopeptidase purified from rabbit kidney
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.46, ALogP 0.84, HBA 5, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): CC(C)N(C)C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: PBLPUDJCDQGVPM-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant was evaluated for inhibitory activity against the blood coagulant thrombin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.58, ALogP 3.05, HBA 4, HBD 2, PSA 92.5, QED 0.56
Compound (SMILES): CCC(C)[C@H](NCC(N)CS)C(=O)N[C@H](CN[C@@H](CCSC)C(=O)O)Cc1ccccc1
InChIKey: XEDXTEZWILWFIY-JBWPXCNYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of bovine type-1 geranylgeranyl transferase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.73, ALogP 1.77, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): Cc1nc2c(C)cccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: WLWNODXEXGTHDO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 0, PSA 50.75, QED 0.55
Compound (SMILES): Cc1nc2ccc(Cl)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: GZFYZEHGCPEJAC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 393.87, ALogP 4, HBA 5, HBD 0, PSA 50.75, QED 0.53
Compound (SMILES): Clc1cccc2c1N=C1CCCCCN1C2
InChIKey: IPSRZRXARJYFKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinesterase in rat brain
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 234.73, ALogP 3.76, HBA 2, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CCN1c2ncc(CSc3nc4ccccc4o3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: IEZOLPNZJAVUST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.94, ALogP 5.6, HBA 7, HBD 1, PSA 84.15, QED 0.32
Compound (SMILES): CCN1c2ncc(CSc3ccnc(C)c3)cc2C(=O)Nc2c(C)cc(Cl)nc21
InChIKey: HPKRLZZAMUMBAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against wild type reverse transcriptase (WT RT) of HIV-1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.95, ALogP 5.16, HBA 6, HBD 1, PSA 71.01, QED 0.46
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SVSIHTUAQHQOLO-SOOAOKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 624.74, ALogP 2.24, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): CC(=O)N1CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
InChIKey: BOHXRICBXTWNPV-ZVAWYAOSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.48, ALogP 1.63, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): CC(C)C[C@@H](C(=O)NC1CN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCc2ccccc2)CC1=O)N(C)C(=O)OCc1ccccc1
InChIKey: JSXZJHBCLGHLND-KEKPXRHTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 622.76, ALogP 4.25, HBA 7, HBD 1, PSA 125.56, QED 0.35
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2cccc3ccccc23)c1
InChIKey: TYTZFOZQSXKVEL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 471.61, ALogP 3.48, HBA 4, HBD 5, PSA 134.09, QED 0.25
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCCCc2ccccc2)c2ccccc2)c1
InChIKey: VMXRENPUUIMQCX-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 414.51, ALogP 3.19, HBA 3, HBD 4, PSA 108.07, QED 0.25