lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: GGCYUXUNPUOAQW-VQTJNVASSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 621.74, ALogP -0.14, HBA 10, HBD 3, PSA 207.45, QED 0.08
Compound (SMILES): COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12
InChIKey: YFEDJMLMWJSRJJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 248.28, ALogP 1.39, HBA 4, HBD 2, PSA 77.34, QED 0.8
Compound (SMILES): O=C(NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cccnc1
InChIKey: SKIYQZPNINMPKR-ZEQRLZLVSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.56, ALogP 2.31, HBA 5, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): CC[C@H](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(=O)O
InChIKey: DYFAMEGYVWGYEK-OBXOOUDUSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 921.02, ALogP -3.4, HBA 13, HBD 13, PSA 396.74, QED 0.04
Compound (SMILES): CC(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(=O)O
InChIKey: OTSHSMSITVKISF-IVUZDODSSA-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 906.99, ALogP -3.79, HBA 13, HBD 13, PSA 396.74, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCC1=O
InChIKey: FETGIINWKFBKIT-LYKKTTPLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(=O)C(C)C)CC[C@H]21
InChIKey: FXKWSBLKVYEGAY-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 285.43, ALogP 4.04, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CSCC[C@@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1
InChIKey: ZCFOBVPPKXVRJZ-JTTJXQCZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.6, ALogP 1.7, HBA 5, HBD 5, PSA 134.09, QED 0.29
Compound (SMILES): COc1ccc(CCS(=O)(=O)N[C@H](CCCCNC(=O)c2ccc(C(=N)N)cc2)CC(=O)O)cc1
InChIKey: VYLURKBKHHADFJ-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 504.61, ALogP 1.88, HBA 6, HBD 5, PSA 171.67, QED 0.14
Compound (SMILES): COc1ccc(CCC(=O)N[C@H](CCCCNC(=O)c2ccc(C(=N)N)cc2)CC(=O)O)cc1
InChIKey: WWWQNOCFIMKBQL-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 468.55, ALogP 2.47, HBA 5, HBD 5, PSA 154.6, QED 0.16
Compound (SMILES): NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: OBSIQMZKFXFYLV-QMMMGPOBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki = 5028 nM (pChEMBL 5.300000190734863)
Descriptors: MW 164.21, ALogP 0.04, HBA 2, HBD 2, PSA 69.11, QED 0.66
Compound (SMILES): NCC=C1SCCS1
InChIKey: KGJLVMILZWMZNN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Compound was evaluated for the ability to bind to dopamine beta-hydroxylase of bovine
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 147.27, ALogP 1.27, HBA 3, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): c1cc(OCCN2CCCC2)ccc1CC1CCCCC1
InChIKey: VZLGFRFRHCTFOI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 287.45, ALogP 4.28, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(NCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NS(=O)(=O)c1ccccc1
InChIKey: CISHLPQOGZOLEP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.28, ALogP 3.36, HBA 4, HBD 4, PSA 128.36, QED 0.48
Compound (SMILES): O=C(O)[C@H](Cc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: UCHDDYYOOFDPFV-AYFFKOHYSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.55, ALogP 4.07, HBA 5, HBD 2, PSA 129.85, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(C[C@H](C)CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: AXFSURYONUFFTK-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.34, ALogP 5.42, HBA 3, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): COCCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: RXNMHOXFFXCXMM-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 310.24, ALogP 3.2, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(CCC(C)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: SHQVLLYZMUMEPR-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 430.34, ALogP 5.42, HBA 3, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): C=CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: LEIMRNZHCBXFFR-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 256.35, ALogP 2.08, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: ZAOMCAZYWCQAGK-ZYHUDNBSSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 266.18, ALogP 3.18, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: JSZBRMZCAIJCKB-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 258.36, ALogP 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc(O)c1Cl
InChIKey: AGGNYZIJBXLTGB-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 577.15, ALogP 6.22, HBA 5, HBD 4, PSA 98.66, QED 0.18
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(F)nc21
InChIKey: ZHJFAVDDAAUKLE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.43, ALogP 2.58, HBA 8, HBD 1, PSA 97.31, QED 0.35
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2ccc(Cl)cc2)c1
InChIKey: HSSKOPSTGQLICB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.99, ALogP 2.98, HBA 4, HBD 5, PSA 134.09, QED 0.31
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1
InChIKey: REMBPXUMWHBHEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.55, ALogP 2.32, HBA 4, HBD 5, PSA 134.09, QED 0.33
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](S)Cc1ccccc1
InChIKey: ARLLTWAARBFLHJ-GSDHBNRESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 502.64, ALogP 4, HBA 4, HBD 3, PSA 86.71, QED 0.39
Compound (SMILES): c1ccc(OC[C@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: IAMSHZCIGNPBQZ-IRXDYDNUSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 324.43, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): CCOC(=O)C[C@H]1C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: GGCYUXUNPUOAQW-PMACEKPBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against factor Xa
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 621.74, ALogP -0.14, HBA 10, HBD 3, PSA 207.45, QED 0.08
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](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(C)C)C(=O)O
InChIKey: NBPQWNPMKAUBOD-ZGYXVOAESA-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1196.28
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](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)O
InChIKey: DJFDKOXAKRIUIZ-UQEWWEJOSA-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 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 1049.19
Compound (SMILES): Brc1ccc(C2CCCc3cncn32)cc1
InChIKey: CETYHXLCJBBAHU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 7.603 nM (pChEMBL 8.119999885559082)
Descriptors: MW 277.17, ALogP 3.57, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c(OC)n1
InChIKey: YEIXEKIUHATHCQ-NQCNTLBGSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 546.58, ALogP 2.65, HBA 7, HBD 3, PSA 147.16, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(CC(C)CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: AXFSURYONUFFTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.34, ALogP 5.42, HBA 3, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Cc2ccc(C(=N)N)cc2)CC(=O)O)cc1
InChIKey: QMRDCHKQISKMJS-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 460.56, ALogP 1.54, HBA 5, HBD 5, PSA 162.44, QED 0.18
Compound (SMILES): CC(C)CC(=O)N[C@@H](CCCNC(=O)Cc1ccc(C(=N)N)cc1)CC(=O)O
InChIKey: MDAJFZIQBMXEKL-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 390.48, ALogP 1.42, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c(CC1(CC(=O)O)CC1)c(C)n2Cc1ccc(Br)cc1
InChIKey: VNUBNODKTBYEEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.35, ALogP 5.57, HBA 3, HBD 1, PSA 51.46, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c([C@@H](C)[C@@H](C)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: PBGQEXIFZOQCEV-UONOGXRCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.34, ALogP 5.59, HBA 3, HBD 1, PSA 51.46, QED 0.55
Compound (SMILES): O=C(Cn1ccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SBPGWXSTCFNGPY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 231.21, ALogP 1.67, HBA 5, HBD 0, PSA 78.03, QED 0.46
Compound (SMILES): Nc1ccc(C(=O)Cn2ccnc2)cc1
InChIKey: QRMNVYHFJCGDDI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 201.23, ALogP 1.35, HBA 4, HBD 1, PSA 60.91, QED 0.6
Compound (SMILES): O=C(NCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
InChIKey: QVSKRNYPWMHGEV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.22, ALogP 4.49, HBA 2, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): COCC(COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)C(=O)OC
InChIKey: RDVZJTXYDWESCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured in baboon liver.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.41, ALogP 4.3, HBA 6, HBD 0, PSA 71.06, QED 0.41
Compound (SMILES): c1ccc(Cc2cnc(OCCN3CCCC3)o2)cc1
InChIKey: WNDICOXKIDFTDP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 272.35, ALogP 2.74, HBA 4, HBD 0, PSA 38.5, QED 0.81
Compound (SMILES): c1ccc(Cc2cnc(OCCN3CCCC3)s2)cc1
InChIKey: AXDKPZDBKBTIER-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 288.42, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1
InChIKey: ZCFOBVPPKXVRJZ-JMLCCBQJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 419.6, ALogP 1.7, HBA 5, HBD 5, PSA 134.09, QED 0.29
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCC3)s2)cc1
InChIKey: FKBIPEOJXNARMX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 287.43, ALogP 3.81, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCCN(CCC)C(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2
InChIKey: BIWNMNHJFZWZIO-UYAOXDASSA-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 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.53, ALogP 4.46, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(=O)NCc3ccccc3)CC[C@H]21
InChIKey: WODGNNDXZXXSSM-TZIWHRDSSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.49, ALogP 4.13, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: DOHYKDWALRWYOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.62, ALogP 4.29, HBA 4, HBD 1, PSA 65.64, QED 0.57
Compound (SMILES): CCN1C(=O)CN(Cc2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C1=O
InChIKey: SEYPTDWWMFLLKF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 370.19, ALogP 2.96, HBA 3, HBD 2, PSA 93.71, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(C[C@@H](C)CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: AXFSURYONUFFTK-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: In vitro inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.34, ALogP 5.42, HBA 3, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c(Cl)n1
InChIKey: CANDGDJMWTWWGD-NQCNTLBGSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 535, ALogP 3.6, HBA 5, HBD 3, PSA 128.7, QED 0.36
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](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: PRTGCUXAAHWGNX-JEQRPEKRSA-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 792.89, ALogP -2.02, HBA 11, HBD 11, PSA 338.54, QED 0.06
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](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: URCVABGAANCWFR-BHVHXQCKSA-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 849.94, ALogP -2.9, HBA 12, HBD 12, PSA 367.64, QED 0.05
Compound (SMILES): COc1ccc(C[C@H](N)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: PPAXQCQFJNDCMF-DDCPONGBSA-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 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 935.05, ALogP -3.09, HBA 13, HBD 12, PSA 385.74, QED 0.04
Compound (SMILES): O=C(NCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1
InChIKey: BHDDREQDTGAKAN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.2, ALogP 4.1, HBA 2, HBD 3, PSA 82.19, QED 0.65
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CNS(=O)(=O)c1ccccc1
InChIKey: YEBYDWBNTANLRO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 399.25, ALogP 3.65, HBA 3, HBD 3, PSA 99.26, QED 0.61
Compound (SMILES): Cc1cc2c(nn1)-c1cc(OCCCC(F)(F)F)ccc1C2=O
InChIKey: NWMJGRUHWFROPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration against Monoamine oxidase B was measured in baboon liver.
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 322.29, ALogP 3.72, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CC(C)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: SCJHJBLKPMFQNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.32, ALogP 5.03, HBA 3, HBD 1, PSA 51.46, QED 0.61
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIKey: XMEYRISTYAMHBD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 309.45, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): NCCOc1ccc(Cc2ccccc2)cc1
InChIKey: MJTXDDKAEQAMNA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 227.31, ALogP 2.61, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CC4CC3CN4)cc2)cc1
InChIKey: REUJCDWOSJZIMX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.43, ALogP 2.7, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): CCC(C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NCC(N)CS
InChIKey: HTQHKXXZLMCPEX-ZRTAOYRGSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibition of bovine type-1 geranylgeranyl transferase
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.73, ALogP 1.77, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc(N)c1Br
InChIKey: VTKNFIAOVVDRFB-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 620.61, ALogP 6.21, HBA 5, HBD 4, PSA 104.45, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc(N)c1Cl
InChIKey: UAAFDGLQBXXZIZ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.16, ALogP 6.1, HBA 5, HBD 4, PSA 104.45, QED 0.14
Compound (SMILES): c1cc(Cc2ccc(OCCN3CCCC3)cc2)cs1
InChIKey: KWMQPEMOIAWRBF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 287.43, ALogP 3.81, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)=CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: NDRQLZDJEAYQFH-GDBMZVCRSA-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 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 284.4, ALogP 2.86, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CNCc1ccccc1
InChIKey: PXPIPISKMPWOST-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 349.22, ALogP 4.46, HBA 2, HBD 3, PSA 65.12, QED 0.64
Compound (SMILES): CCCC(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2
InChIKey: CDPZOLAASNARLZ-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 285.43, ALogP 4.18, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(C)=O)CC[C@H]21
InChIKey: PMSNWAIFNUHOQD-HZPDHXFCSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 257.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(Cl)cn4)CCN3C2)cc1
InChIKey: DDLMXDXJVCLTCF-QAPCUYQASA-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 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 375.88, ALogP 3.85, HBA 4, HBD 0, PSA 28.6, QED 0.81
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccccc2)C1=O
InChIKey: ROJABBWXQCHJSU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.24, ALogP 4.14, HBA 3, HBD 2, PSA 93.71, QED 0.62
Compound (SMILES): CC(C)N1C(=O)CN(Cc2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)C1=O
InChIKey: KRZZBQZXBOVMQQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 384.22, ALogP 3.35, HBA 3, HBD 2, PSA 93.71, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: JTGFUTUCUXQYMA-ZEQRLZLVSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 530.54, ALogP 3.15, HBA 6, HBD 3, PSA 158.95, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1cccnc1O
InChIKey: ZMHRAQMRFBHOKH-HMTLIYDFSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.53, ALogP 2.34, HBA 6, HBD 4, PSA 148.93, QED 0.35
Compound (SMILES): c1cc(Oc2ccc(C3=NCCO3)cc2)ccc1OCCN1CCCC1
InChIKey: OOFLUGQLPZSRDT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.43, ALogP 3.73, HBA 5, HBD 0, PSA 43.29, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(Oc3ccc(OCCN4CCCC4)cc3)cc2)cc1
InChIKey: JOAPAHXFXLAMGI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 359.47, ALogP 5.62, HBA 3, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: NBEMHTFXFAVVJX-ZEQRLZLVSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 566.59, ALogP 2.7, HBA 7, HBD 3, PSA 176.02, QED 0.23
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: NCNWVDNQQKXAAM-PKTNWEFCSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 586.65, ALogP 2.38, HBA 6, HBD 5, PSA 165.14, QED 0.22
Compound (SMILES): NC(=O)c1cccc2c1[C@@H]1CCN(CCCF)[C@@H]1CC2
InChIKey: GGENIZGCFCBFDF-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 276.36, ALogP 2.25, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: FMXNGDVMAZRBJO-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 274.36, ALogP 1.54, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): C=CCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: KSBJKEDRSNWDGV-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 270.38, ALogP 2.47, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): Oc1ccc2ccoc2c1
InChIKey: UVJMVWURCUYFFK-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Compound was evaluated for the ability to bind to dopamine beta-hydroxylase of bovine
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 134.13, ALogP 2.14, HBA 2, HBD 1, PSA 33.37, QED 0.6
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: CBEUCNBOXXAAOH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Tested for the affinity for the glycine binding site of the N-methyl-D-aspartate glutamate receptor using pig brain membranes in binding assay with [3H]-MDL- 105,519
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.68, ALogP 4.8, HBA 3, HBD 2, PSA 93.71, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1
InChIKey: VMRAPMKHFCHZKT-AWCRTANDSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.67, ALogP 2.06, HBA 6, HBD 5, PSA 165.14, QED 0.2
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(O)c(O)c1
InChIKey: JHQYDDFNYJJOIA-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 218.21, ALogP 1.18, HBA 5, HBD 2, PSA 75.35, QED 0.6
Compound (SMILES): Cc1c(N)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: GYTYMFYWKLUCGH-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 555.74, ALogP 5.75, HBA 5, HBD 4, PSA 104.45, QED 0.16
Compound (SMILES): Cc1c(C(=O)N[C@@H](CSc2ccc3ccccc3c2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cccc1[N+](=O)[O-]
InChIKey: KLLYBHPEALGCQU-MFMCTBQISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 585.73, ALogP 6.08, HBA 6, HBD 3, PSA 121.57, QED 0.12
Compound (SMILES): O=C(O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: RQBROEVOERHIRF-UIOOFZCWSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.54, ALogP 3.39, HBA 3, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CDKGUBGMNJVADH-FKBYEOEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.59, ALogP 3.41, HBA 4, HBD 3, PSA 86.71, QED 0.53
Compound (SMILES): CNC(C)Cc1cc(OC)c(Br)cc1OC
InChIKey: GURVSGCCXMIFMQ-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 288.19, ALogP 2.62, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2cnc(NCCN3CCCCC3)nn2)cc1
InChIKey: MFICIRFLUKSEOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 283.38, ALogP 2.44, HBA 5, HBD 1, PSA 53.94, QED 0.91
Compound (SMILES): c1ccc(-c2ncc(NCCN3CCCCC3)nn2)cc1
InChIKey: XQHQERUZMZVJPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 283.38, ALogP 2.44, HBA 5, HBD 1, PSA 53.94, QED 0.91
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)c1
InChIKey: FKTADJWVUKTMSY-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.53, ALogP 2.93, HBA 4, HBD 3, PSA 102.52, QED 0.39
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)c1
InChIKey: FKYSRGARKISERA-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.54, ALogP 2.79, HBA 4, HBD 3, PSA 102.52, QED 0.4
Compound (SMILES): C(=C/c1ccc(OCCN2CCCC2)cc1)\c1ccccc1
InChIKey: GWLLQJWHGGJELD-CMDGGOBGSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 293.41, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1cnccc1N[C@@H](Cc1ccccc1)CN1CCC(O)CC1)N1CCC(CCF)CC1
InChIKey: UPFAWOKQVCBIPR-DITALETJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 651.85, ALogP 4.05, HBA 7, HBD 3, PSA 114.87, QED 0.24
Compound (SMILES): CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: GZYRWDGMLKVWBN-FKBYEOEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.61, ALogP 3.56, HBA 4, HBD 4, PSA 95.5, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)[C@H](CC(C)C)N(C)C(=O)OCc2ccccc2)CC1=O
InChIKey: GOTZNCLHSRNFBO-HSJPWVCISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 608.74, ALogP 3.91, HBA 7, HBD 2, PSA 134.35, QED 0.35
Compound (SMILES): c1ccc2cc(Cn3ccnc3)ccc2c1
InChIKey: YYUNLYGEACGPFE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 970.51 nM (pChEMBL 6.010000228881836)
Descriptors: MW 208.26, ALogP 3.08, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIKey: DVYQZBMHVMYYAF-UFYCRDLUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.55, ALogP 1.9, HBA 5, HBD 5, PSA 115.73, QED 0.36
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: ZYXHQIPQIKTEDI-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 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.43, ALogP 3.35, HBA 5, HBD 0, PSA 50.75, QED 0.56
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)NCC1CCC(CN)CC1
InChIKey: SCMVHZTUMLWXFV-JTTJXQCZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor Xa
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 387.53, ALogP 1.61, HBA 4, HBD 5, PSA 134.09, QED 0.34
Compound (SMILES): c1cc(Cc2ccc(OCCN3CCCC3)cc2)ccn1
InChIKey: BDTDMHZPVSUFQE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.39, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): Clc1cccc(Cc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: WQOXEIBBJRNKMC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.84, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Clc1ccc(Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: RXNBBYQSDGMDAU-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 315.84, ALogP 4.41, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(CN1CCCC1)Oc1ccc(Cc2ccccc2)cc1
InChIKey: XTIKQKAGBRRODN-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 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc([C@@H]2C[C@H]2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: JXUMHGPHGJNSOI-SFTDATJTSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 307.44, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.78
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](NCCCCCCCCOC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: WUIZCRWUGZLELA-LGQRCSGLSA-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 850.02, ALogP 0.84, HBA 12, HBD 10, PSA 318.67, QED 0.04
Compound (SMILES): CC(C)C[C@@H](CN1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C1)NC(=O)OCc1ccccc1
InChIKey: DLJDOHHQJSCLFD-CVYBXRIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibition of human Cathepsin K.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 601.75, ALogP 4.09, HBA 7, HBD 3, PSA 129.73, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CC(=O)NCCC[C@@H](CC(=O)O)NC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1
InChIKey: NAHSXOFCCYXMHP-AEVURDBMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta-3 integrin
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 482.63, ALogP 2.98, HBA 4, HBD 5, PSA 145.37, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2cnccc12
InChIKey: YJDKTEZZVXPPBK-AJQTZOPKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 577.75, ALogP 6.41, HBA 5, HBD 3, PSA 91.32, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)c1cccc2c1CCCN2
InChIKey: VMKVRKIHZQAUDC-AJQTZOPKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity HIV-1 protease enzyme
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 581.78, ALogP 6.22, HBA 5, HBD 4, PSA 90.46, QED 0.18
Compound (SMILES): CN(C)C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(CCF)CC1
InChIKey: OHEJBNYJWFTDRJ-JDXGNMNLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 595.79, ALogP 4.15, HBA 6, HBD 2, PSA 94.64, QED 0.29
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-FXSPECFOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP) 24.11
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 532.62, ALogP 3.86, HBA 6, HBD 3, PSA 105.17, QED 0.38
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](C)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(=O)O
InChIKey: PRGBNEZRYIFVDO-WFSXUTTKSA-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 892.96, ALogP -4.03, HBA 13, HBD 13, PSA 396.74, QED 0.04