lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12
InChIKey: PSZMXLITWRKOKN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- CGS-21680 from Adenosine A2a receptor in bovine striatal membranes.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 329.36, ALogP 3.42, HBA 5, HBD 1, PSA 72.18, QED 0.62
Compound (SMILES): CC1(C)CCOc2ccc(-c3ccc4cc(C(=O)O)ccc4c3)cc21
InChIKey: OYWXZUTUIPXTRD-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.4, ALogP 5.27, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CCCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NNNDXILSDZTFTR-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): OC[C@@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GDIIVCHUJPZCJM-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.61, ALogP 3.34, HBA 6, HBD 3, PSA 82, QED 0.34
Compound (SMILES): c1cncc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: HJAWIUSYIVZTDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.55, ALogP 3.33, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): c1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1
InChIKey: ONCXHNYCDVZACJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.55, ALogP 3.33, HBA 6, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): CC1(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CCCCC1
InChIKey: OBNKQBYKPKBWOW-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 471.6, ALogP 6.37, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nn[nH]n1
InChIKey: QRTFQSIVRXZABU-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 9.75 nM (pChEMBL 8.010000228881836)
Descriptors: MW 435.49, ALogP 0.98, HBA 7, HBD 4, PSA 150.12, QED 0.47
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCCC#N
InChIKey: XKDFSTVBCWLGSK-LFNLJPBCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 2 using [3H]DTG(5 nM) with 1uM dextrallorphan to mask sigma1 binding
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.48, ALogP 4.39, HBA 3, HBD 1, PSA 47.26, QED 0.79
Compound (SMILES): CC(C)C[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: USQNMHFLEGFRCM-SQNIBIBYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.55, ALogP 2.52, HBA 4, HBD 3, PSA 86.71, QED 0.58
Compound (SMILES): Cn1cc[n+](COC[n+]2ccn(C)c2/C=N/O)c1/C=N/O
InChIKey: AYARUBQRJJYGCJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of acetylcholinesterase (AChE) in human erythrocyte(RBC).
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 294.32, ALogP -0.81, HBA 7, HBD 2, PSA 92.03, QED 0.32
Compound (SMILES): CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@H](CO)c1ccccc1
InChIKey: NMBJRUZFPZJMHR-HHHXNRCGSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 458.61, ALogP 3.81, HBA 6, HBD 2, PSA 73.21, QED 0.4
Compound (SMILES): CC(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: MSLSPRSRIMVUAY-YJBOKZPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FSUVEHUIVCMLNZ-YJBOKZPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-YOEHRIQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(CCNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: VBZYBVZLUCGERA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 485.64, ALogP 3.94, HBA 6, HBD 3, PSA 90.87, QED 0.32
Compound (SMILES): CCC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: IPIKNZJLIRMPFR-ULQDDVLXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.52, ALogP 2.28, HBA 4, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCC#N
InChIKey: FWTRUJOYDODEHD-OAAAQFAESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 312.46, ALogP 4, HBA 3, HBD 1, PSA 47.26, QED 0.84
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N
InChIKey: ZBXVPKYRDYUGBD-FPCQFERPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Ki value determined against Opioid receptor kappa 1 using [3H]U69, 593 at the Kd concentration 0.95 nM
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.43, ALogP 3.61, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): COc1ccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)cc1OC
InChIKey: ILIMJHCKHMQEFX-JINQPTGOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.48, ALogP 4.33, HBA 6, HBD 4, PSA 138.46, QED 0.22
Compound (SMILES): COc1cccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)c1OC
InChIKey: GQBWOUUDJJTOJU-QHELBMECSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 513.48, ALogP 4.33, HBA 6, HBD 4, PSA 138.46, QED 0.22
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: RFHWREWMZPGWCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 383.44, ALogP 3.58, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIKey: VUJHWZDCLPHWMO-VIFPVBQESA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against of Caspase-2
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.45, ALogP 0.4, HBA 8, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCOCC2)cc1
InChIKey: BBXXWYDIKQFIFP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.54, ALogP 3.18, HBA 6, HBD 2, PSA 107.1, QED 0.38
Compound (SMILES): OC[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: OTAVQVGDKQYPNZ-AREMUKBSSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.58, ALogP 3.47, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](O)c1ccccc1
InChIKey: YXCHIJNCMZCTBW-NFQMXDRXSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.61, ALogP 3.86, HBA 6, HBD 3, PSA 82, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(CNC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: NFOHZLIXUIWTDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.61, ALogP 3.89, HBA 6, HBD 3, PSA 90.87, QED 0.34
Compound (SMILES): O=C(NC1CCN(Cc2ccccn2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: IASYIMACMPYPDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.53, ALogP 3.24, HBA 4, HBD 2, PSA 65.46, QED 0.79
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)c1
InChIKey: LRYVHUGMUSRZRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 422.57, ALogP 3.85, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: WOXZWDNEPKZBSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 406.57, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: BXUOVUWILQWARZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 399.89, ALogP 4.1, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): OC1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: XKIGTQXAOLOQJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 321.46, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(CCc1cccc2ccccc12)P(=O)(O)O
InChIKey: RBOBZHFYMPJNHQ-BXXZMZEQSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.49, ALogP 5.46, HBA 4, HBD 4, PSA 120, QED 0.2
Compound (SMILES): N=C(N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1
InChIKey: ZOEBIFJKMNIWBG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.54, ALogP 1.88, HBA 5, HBD 5, PSA 161.98, QED 0.32
Compound (SMILES): O=c1[nH]c2ccccc2cc1O
InChIKey: BERPCVULMUPOER-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99489
Assay: Inhibition of human recombinant DDO expressed in sf9 insect cells assessed as degradation of D-serine by fluorescence assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 161.16, ALogP 1.23, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): c1ccc2c(c1)CCC2NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: OPCBJKMFFMUBPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.62, ALogP 4.67, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(=O)Nc1ccccc1
InChIKey: RZPCRDAETGUIHA-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 471.61, ALogP 3.76, HBA 6, HBD 3, PSA 90.87, QED 0.35
Compound (SMILES): CN(CCOc1ccc(CC(Nc2cccc3c2C(=O)c2ccccc2-3)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: BLPWXBLCQDLFEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 533.58, ALogP 5.66, HBA 7, HBD 2, PSA 104.9, QED 0.23
Compound (SMILES): COc1ccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)c(OC)c1OC
InChIKey: WXWIQYRTNUWHLL-QHELBMECSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In Vitro inhibition of recombinant human endothelin converting enzyme-1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 543.51, ALogP 4.33, HBA 7, HBD 4, PSA 147.69, QED 0.19
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccccc4O3)CC2)c(F)c1
InChIKey: HMDHSUIMQILHRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2A receptor stably expressed in CHO cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 343.42, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C/N=C(\NCc1ccc(Cl)nc1)N[N+](=O)[O-]
InChIKey: SWHRDLPFZQFSLS-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Musca domestica (house fly) head membrane after 90 min by filter binding assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 243.65, ALogP 0.59, HBA 4, HBD 2, PSA 92.45, QED 0.27
Compound (SMILES): CC(NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: WPIPAMGQNVWVQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.57, ALogP 4.64, HBA 5, HBD 2, PSA 61.77, QED 0.41
Compound (SMILES): COc1ccc(-n2cnnn2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DZYPLFAASKBQBS-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of substance P binding to Tachykinin receptor 1 in Chinese hamster ovary cells
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 364.45, ALogP 2.25, HBA 7, HBD 2, PSA 76.89, QED 0.7
Compound (SMILES): COc1cc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)cc(OC)c1OC
InChIKey: SYDMWNRMRDIRAZ-JINQPTGOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 543.51, ALogP 4.33, HBA 7, HBD 4, PSA 147.69, QED 0.19
Compound (SMILES): C[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: UUCPSPVEDZDFNM-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CC#CCN(C)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: VTUQYCVMUHHIIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.54, ALogP 3.1, HBA 5, HBD 1, PSA 52.98, QED 0.63
Compound (SMILES): N#CC1CCCCN1C(=O)C(N)CCCCN
InChIKey: RVIRSPCRFRPYII-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 238.33, ALogP 0.35, HBA 4, HBD 2, PSA 96.14, QED 0.68
Compound (SMILES): CN(CCOc1ccc(CC(Oc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NJSAQDDOJLEAJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 536.58, ALogP 5.65, HBA 7, HBD 1, PSA 102.1, QED 0.2
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MRFJHLGKGUJDAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 571.66, ALogP 5.28, HBA 8, HBD 2, PSA 121.97, QED 0.21
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: FWZBFKOYSRKDMG-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 381.48, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccoc2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: YKIZAJAMUKDIOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.5, ALogP 3.44, HBA 4, HBD 2, PSA 65.71, QED 0.8
Compound (SMILES): O=C(O)C(Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: HGHPDYKGLTVDPS-BGERDNNASA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.46, ALogP 3.03, HBA 5, HBD 5, PSA 149.1, QED 0.21
Compound (SMILES): Nc1cccc2nc3ccccc3cc12
InChIKey: LOMMDWBTANPFEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(O)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: YQQOGGKMMZWNAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 497.6, ALogP 4.79, HBA 6, HBD 3, PSA 94.92, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N1CCCC1
InChIKey: DTBURECEBZHZNU-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.53, ALogP 3.05, HBA 4, HBD 2, PSA 81.08, QED 0.77
Compound (SMILES): O=C(NC1CCN(CC2CCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: OSKBHMKTWRTXFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.59, ALogP 4.23, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): O=C(NC1CCN(CC2CCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: VWOTVFVXQHGUGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.56, ALogP 3.84, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): CCC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1[C@@H](CC)C(=O)O
InChIKey: YTMSLEKTZMJBSV-VJANTYMQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.58, ALogP 3.06, HBA 4, HBD 3, PSA 86.71, QED 0.54
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1
InChIKey: BZEURKGKCWHMON-LBPRGKRZSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against of Caspase-2
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 451.41, ALogP -0.26, HBA 8, HBD 5, PSA 200.06, QED 0.3
Compound (SMILES): CN(Cc1ccco1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: RDALYWMMMJWHCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 418.55, ALogP 3.87, HBA 6, HBD 1, PSA 66.12, QED 0.47
Compound (SMILES): C=CCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: MAYXDSGSHFBWRT-OAAAQFAESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 299.46, ALogP 4.27, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccccc4)C3)CC2)cc1
InChIKey: RIRRORJZVJGNAL-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2L evaluated using [3H]N-0437
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 345.49, ALogP 5.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(NC1CCN(Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: MTBIBWFHYCAYTO-DVECYGJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.51, ALogP 3.49, HBA 4, HBD 2, PSA 65.46, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1CC(CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: HVZIFQGIVOWFPA-OZBJMMHXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 382.46, ALogP 2.16, HBA 4, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): CCC[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1[C@@H](C)C(=O)O
InChIKey: RFJYTIBPBPKSAN-DKIMLUQUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.55, ALogP 2.67, HBA 4, HBD 3, PSA 86.71, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: YMFLUOCULVUGIG-KKXDTOCCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.44, ALogP 0.92, HBA 5, HBD 6, PSA 165.06, QED 0.19
Compound (SMILES): O=C(CS)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1
InChIKey: OINOHOYCVFLBNS-ZDUSSCGKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.44, ALogP 0.86, HBA 5, HBD 5, PSA 115.73, QED 0.46
Compound (SMILES): CN(Cc1ccoc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: YAATWOPTMOLWLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.55, ALogP 3.87, HBA 6, HBD 1, PSA 66.12, QED 0.47
Compound (SMILES): Clc1ccc([C@@H]2C[C@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-UGKGYDQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(CCN(C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: AYAPTOSOXFKYOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.66, ALogP 4.28, HBA 6, HBD 2, PSA 82.08, QED 0.34
Compound (SMILES): CN(C(=O)Nc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: DFAFGKSNYKCGTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.58, ALogP 4.31, HBA 5, HBD 2, PSA 82.08, QED 0.43
Compound (SMILES): C=CCCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: VSYYZPACPYZMFH-FPCQFERPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 1 using [(+)-[3H]pentazocine at the Kd concentration 2 nM. 
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): C=CCCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: CJSCRZQGMXCHFS-SYGMWZTRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 2 using [3H]DTG(5 nM) with 1uM dextrallorphan to mask sigma1 binding
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: LGQCVMYAEFTEFN-SEFLRBGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 2 using [3H]DTG(5 nM) with 1uM dextrallorphan to mask sigma1 binding
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc([C@@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: MKWFGBIRLNBEPK-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.66, ALogP 4.7, HBA 6, HBD 3, PSA 90.87, QED 0.29
Compound (SMILES): C[C@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: XHZKWSOQRLGCRE-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.61, ALogP 4.74, HBA 5, HBD 2, PSA 61.77, QED 0.39
Compound (SMILES): C[C@@H](NCC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: XHZKWSOQRLGCRE-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.61, ALogP 4.74, HBA 5, HBD 2, PSA 61.77, QED 0.39
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccsc2)C(=O)O)CCCC1
InChIKey: TUWQAGCMBHOIOC-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 398.55, ALogP 2.24, HBA 5, HBD 4, PSA 95.5, QED 0.51
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: WHFTUKDGFGFLCG-RLWLMLJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 458.55, ALogP 4.1, HBA 4, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): CC(C)(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-YJBOKZPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.29, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(OC2CCN(C(=N)CC)CC2)cc1
InChIKey: ZYGUBTLYWPNVMP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 507.64, ALogP 3.85, HBA 6, HBD 3, PSA 124.96, QED 0.28
Compound (SMILES): CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)S(=O)(=O)c1ccccc1
InChIKey: IFTFRKXQTPMNTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.62, ALogP 3.47, HBA 6, HBD 1, PSA 87.12, QED 0.42
Compound (SMILES): CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: VHZPUDNSVGRVMB-RXDLHWJPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: In vitro antagonist potency in transactivation assay in NIH3T3 cells expressing glucocorticoid receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.53, ALogP 6.72, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): CN(CCOc1ccc(CC(Sc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: OSBXMUFWXZFKJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 552.65, ALogP 6.36, HBA 7, HBD 1, PSA 92.87, QED 0.14
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1
InChIKey: ZHLYDKYZZGUNHA-GJZUVCINSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 442.55, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CCCCCCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: BCLMUIMQCLRLNV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 8.63, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: LZCDAPDGXCYOEH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.53, ALogP 6.68, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CC1(c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc2O)CCCCC1
InChIKey: YTIUQMMDBNOKFS-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 360.45, ALogP 6.13, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: DDKXNVHSNBNSEK-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of reuptake of [3H]DA (20 nM) by dopamine transporter
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CN(Cc1cccs1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: BCMVUEDKNGBXFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.61, ALogP 4.34, HBA 6, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CN(Cc1ccsc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: RLXVWSMPJVSNFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.61, ALogP 4.34, HBA 6, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: FJPITHOUZFAITB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 513.65, ALogP 4.12, HBA 6, HBD 2, PSA 99.15, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)N(C)C
InChIKey: SKJYBEQFKWHPED-FPCRFSAFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.73, ALogP 4.52, HBA 4, HBD 2, PSA 72.88, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCCCN([C@@H](Cc2ccccc2)C(=O)O)C1=O)[C@@H](S)Cc1ccccc1
InChIKey: NGDNUGHDWIHTPR-ACRUOGEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 440.57, ALogP 2.72, HBA 4, HBD 3, PSA 86.71, QED 0.55
Compound (SMILES): CN(Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: JPSOZHHZNISERU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.68, ALogP 3.68, HBA 7, HBD 1, PSA 87.12, QED 0.37
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(CCc1cccc2cccnc12)P(=O)(O)O
InChIKey: AVFZYNJSZQOSLL-XADRRFQNSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 504.48, ALogP 4.86, HBA 5, HBD 4, PSA 132.89, QED 0.21
Compound (SMILES): CC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: AVUQOEJJLMBSNY-SBNLOKMTSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 363.31, ALogP 2.7, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: KTCCCXMNJFFEIS-BWKNWUBXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 428.52, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-HVVAYYAISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@@H](S)Cc2ccccc2)CCCC1
InChIKey: QKYIOXOQENXWBI-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Evaluation of in vitro inhibitory activity against Neutral endopeptidase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.56, ALogP 2.47, HBA 5, HBD 5, PSA 115.73, QED 0.37
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccccc1)[C@H]2c1ccccc1
InChIKey: URXGPOFPBIBVGT-JIRNRHONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)O)cc2)CC1
InChIKey: HDBKVGRWBKUKBB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 465.55, ALogP 2.98, HBA 5, HBD 4, PSA 135.96, QED 0.38
Compound (SMILES): C=CCN1CC[C@H](Oc2ccc(C(Oc3ccc4c(c3)CN(C(=N)N)CC4)C(=O)OCC)cc2)C1
InChIKey: LXPHZHBUHUZDRJ-SKCDSABHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.26, HBA 6, HBD 2, PSA 101.11, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C1(C)CCCCC1
InChIKey: SWIWERVMTLKNLQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.48, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C(C)(C)C)c1
InChIKey: QTSPAYWZFDRSJK-ACCUITESSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 310.39, ALogP 4.95, HBA 2, HBD 2, PSA 57.53, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1
InChIKey: ZVVYAPAWNNSOSQ-XXBNENTESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 434.55, ALogP 4.15, HBA 4, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C(O)(c1ccccc1)C1CCCC1
InChIKey: RMIVAAULYORDDZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.65, ALogP 5.01, HBA 3, HBD 2, PSA 52.57, QED 0.67
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(O)c(C2(C)CCCCC2)c1
InChIKey: BRIDULNVONKRHN-JQIJEIRASA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.46, ALogP 5.87, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): CN(CCOc1ccc(CC(NCc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: IQDMENHHEMPWSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 549.63, ALogP 5.36, HBA 7, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2/C(=N/N)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: MZOMKUYJYYAAQK-RIHQVDFKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.61, ALogP 4.42, HBA 7, HBD 3, PSA 113.07, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C(C)(C)C
InChIKey: APXNUGHTPSKBAO-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.42, ALogP 5.51, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C(C)=N)C2)cc1
InChIKey: ZZOCOMQLTZHDOI-UXMRNZNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 479.58, ALogP 3.07, HBA 6, HBD 3, PSA 124.96, QED 0.32
Compound (SMILES): COc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1C1(C)CCCCC1
InChIKey: QANMIASYTMOQAE-BMRADRMJSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 364.49, ALogP 6.18, HBA 2, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCNC2)cc1
InChIKey: OWKHETGLSIQENA-HMTLIYDFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The inhibition constant against human thrombin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 438.53, ALogP 2.36, HBA 6, HBD 3, PSA 109.9, QED 0.35