lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCCCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WGDVOLIGUAONLT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 17619.76 nM (pChEMBL 4.75)
Descriptors: MW 425.36, ALogP 1.95, HBA 5, HBD 5, PSA 147.76, QED 0.24
Compound (SMILES): CCCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: TVNFJIFNBOSWEF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.36, ALogP 1.95, HBA 5, HBD 5, PSA 147.76, QED 0.24
Compound (SMILES): CCCCCCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: HGTZFPVVZWVXHT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.66, ALogP 6.36, HBA 4, HBD 1, PSA 72.47, QED 0.25
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccnc3S)C2)cc1
InChIKey: QOXHIVVSKPCMNZ-SFHVURJKSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.53, ALogP 2.49, HBA 7, HBD 2, PSA 86.84, QED 0.6
Compound (SMILES): COc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIKey: QHAPPAYFFDEACJ-IBGZPJMESA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.49, ALogP 2.21, HBA 7, HBD 1, PSA 96.07, QED 0.63
Compound (SMILES): NCCN(CC(N)=O)C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: IPWFMTIKXICYNV-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.34, ALogP -3.54, HBA 7, HBD 5, PSA 208.99, QED 0.09
Compound (SMILES): c1ccc(-c2cnc(Nc3ccccn3)o2)cc1
InChIKey: LKBGPGNNWCCNKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 237.26, ALogP 3.48, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): c1ccc(Nc2ncc(-c3ccccc3)o2)cc1
InChIKey: HFICAVMUTYFODG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 236.27, ALogP 4.09, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): COc1cc2nccc(Oc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIKey: OMYGYNKHKZLDSH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.31, ALogP 3.95, HBA 6, HBD 0, PSA 83.72, QED 0.52
Compound (SMILES): O=C1CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccccc21
InChIKey: CIBARXUQAXSAER-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 371.48, ALogP 4.88, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CC(C)CNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: IRJBKQCEXBHFKJ-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.68, ALogP 2.6, HBA 7, HBD 5, PSA 140.23, QED 0.28
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: GBTYEOLOCAQPPZ-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 620.7, ALogP 4.4, HBA 7, HBD 4, PSA 155.53, QED 0.17
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: KAWWLMXURZRINX-NDEPHWFRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 590.68, ALogP 4.39, HBA 6, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(CSc1nnnn1-c1ccccc1)C2=O
InChIKey: LZCQHGLOTYILCS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of inhibition of human leukocyte elastase is expressed as apparent binding constant
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 445.53, ALogP 2.69, HBA 9, HBD 0, PSA 107.28, QED 0.53
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(=O)c2cccnc2)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: KJUJQDLWFSFQJI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 768.91, ALogP 7.42, HBA 10, HBD 1, PSA 153.45, QED 0.1
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(=O)c2ccncc2)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: OMCVRNWRNGRKRB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) receptor.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 768.91, ALogP 7.42, HBA 10, HBD 1, PSA 153.45, QED 0.1
Compound (SMILES): NCCCCN(CC(N)=O)C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: DYYAOLMVVYUKAH-VIFPVBQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 346.39, ALogP -2.76, HBA 7, HBD 5, PSA 208.99, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](NC=O)CNC(=O)/C=C\[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: CDWXSPKJKIUEQF-SMUYMMTFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 731.81, ALogP -1.74, HBA 9, HBD 9, PSA 265.01, QED 0.04
Compound (SMILES): CCCCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: MDCBTFWIVDOTQM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.61, ALogP 5.58, HBA 4, HBD 1, PSA 72.47, QED 0.34
Compound (SMILES): CSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIKey: FPBHGUQIJSLDCS-IBGZPJMESA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.55, ALogP 2.92, HBA 7, HBD 1, PSA 86.84, QED 0.58
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCc1ccccc1)P(=O)(O)O
InChIKey: VUBZETJGRXFONJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 55.85 nM (pChEMBL 7.25)
Descriptors: MW 353.25, ALogP 0.6, HBA 4, HBD 6, PSA 147.32, QED 0.28
Compound (SMILES): CCN(CCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MWCIUAQHNJNMQW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 39.36 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.3, ALogP 1.33, HBA 4, HBD 5, PSA 138.53, QED 0.38
Compound (SMILES): CN(CCCSc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: BHOLRSHAOLPRGS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 433.79, ALogP 2.15, HBA 5, HBD 5, PSA 138.53, QED 0.21
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): COc1cc2nccc(Oc3c(OC)cccc3OC)c2cc1OC
InChIKey: CLCJUOVPBFXTBQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): COc1ccc(C2CNc3nc(N)nc(N4CCCCC4)c3N2)cc1
InChIKey: SNIABRNTKGTIIB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 340.43, ALogP 2.64, HBA 7, HBD 3, PSA 88.33, QED 0.79
Compound (SMILES): Nc1nc2c(c(N3CCCCC3)n1)NC(c1ccc(Cl)cc1)CN2
InChIKey: VLFZJRDUEIBKCU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.85, ALogP 3.28, HBA 6, HBD 3, PSA 79.1, QED 0.78
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)cc1
InChIKey: FZWCVRUEVHYYNZ-NRFANRHFSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.92, ALogP 3.46, HBA 5, HBD 1, PSA 73.95, QED 0.66
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc(Cl)c3)C2)cc1
InChIKey: MLRDIJRZSJTOLB-NRFANRHFSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.92, ALogP 3.46, HBA 5, HBD 1, PSA 73.95, QED 0.66
Compound (SMILES): CN(C(=O)C1C(c2ccccc2)=C1c1cccc(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: YLSWYZBILYWGQN-XAWUTYGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.01, ALogP 5.75, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CN(C(=O)C1C(c2ccccc2)C1c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: WBABSZHKMKONHN-GVABRVPGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 5.05, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: CLEAZBBIJLPKIP-MHZLTWQESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 560.65, ALogP 4.38, HBA 5, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: HTOWYBHBFVRCCH-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.63, ALogP 4.79, HBA 5, HBD 1, PSA 87.69, QED 0.14
Compound (SMILES): CCCCCCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ZXUJNSSXXWBULD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 483.78, ALogP 7.86, HBA 4, HBD 1, PSA 63.24, QED 0.23
Compound (SMILES): CCCCCCCCSC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: MAXQEUFRGOYXCR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 427.68, ALogP 6.3, HBA 4, HBD 1, PSA 63.24, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O
InChIKey: DUPYGVGICIIQTC-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 667.76, ALogP 3.09, HBA 8, HBD 6, PSA 177.17, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc2c(c1)OCO2
InChIKey: AVFDJMFSWGPFFE-SNKIZMBESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 462.59, ALogP 4.7, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: HWJXNJUIVILBAP-UAABGXCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 475.68, ALogP 5.38, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZMVFPDSYCFNQEK-AWVRMFGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCCN)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: CDXIZXQBISVZMK-VWLOTQADSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.01, ALogP 3.41, HBA 6, HBD 1, PSA 91.18, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: WASCAVIAFHINFK-HKBQPEDESA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 538.1, ALogP 5.69, HBA 5, HBD 0, PSA 65.16, QED 0.25
Compound (SMILES): Clc1ccc(COC(Cn2cccc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: FQDNJEHKVDUIIO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for Cytochrome P450 19A1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.7, ALogP 6.41, HBA 2, HBD 0, PSA 14.16, QED 0.48
Compound (SMILES): COc1cc2nccc(Oc3cccc(C)c3)c2cc1OC
InChIKey: DKQOYJJIXRSARC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.34, ALogP 4.35, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): CN(CCOCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: IMHFZSFLUOAPRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory effect on rat Acetylcholinesterase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.43, ALogP 2.86, HBA 5, HBD 2, PSA 96.74, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc(OC)cc1
InChIKey: YGGQMECUXOTJSK-DUYQRFFESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 448.61, ALogP 4.98, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(C)=O
InChIKey: RPRFSOIHPNXAHZ-JOCHJYFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for protein kinase C alpha
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.49, ALogP 4.13, HBA 6, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: IZBPVYAEYYPSBL-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 4.68, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1
InChIKey: SRYWELZLHAXJEA-XCRXIFFPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 418.58, ALogP 4.97, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3cccc4c3CC(=O)N4)CC2)cc1
InChIKey: JLPCKTBSUXZHDJ-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 629.82, ALogP 4.09, HBA 7, HBD 5, PSA 149.1, QED 0.17
Compound (SMILES): CN(C(=O)C1CC1(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: YLKUOWZBWYIGDI-DJHGOXGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 4.86, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CN(C(=O)C1C(c2ccccc2)=C1c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: XUMODSIILKPTJT-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.57, ALogP 5.09, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3[N+](=O)[O-])ncn2)cc1
InChIKey: WWCTWZWHBBXROW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.46, ALogP 3.17, HBA 9, HBD 3, PSA 125.68, QED 0.33
Compound (SMILES): Cc1ccc(N(CC#N)c2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c(Br)c1
InChIKey: UUISESFNPSRBFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.42, ALogP 4.25, HBA 8, HBD 2, PSA 97.54, QED 0.39
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YXQSLSJCYHPICP-UMTXDNHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 447.62, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CN(CCCOc1ccc(F)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: STPLISLRBATLKY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 401.26, ALogP 0.92, HBA 5, HBD 5, PSA 147.76, QED 0.29
Compound (SMILES): COP(=O)(Cc1c(C(C)C)cccc1C(C)C)NC(=O)Cc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: KMWGEPFAEYOCPZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 513.7, ALogP 9, HBA 3, HBD 1, PSA 55.4, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)CC(C)C
InChIKey: VRBRGHOCXOVDKR-AREMUKBSSA-N
Target: Group VII phospholipase A2 (SINGLE PROTEIN), Sus scrofa
UniProt: Q6UB75
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and monomerically dispersed substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.74, ALogP 6.21, HBA 5, HBD 1, PSA 87.69, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C)COP(=O)([O-])OCC[N+](C)(C)C
InChIKey: MCODYWHHVJCWDL-HSZRJFAPSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.66, ALogP 5.18, HBA 5, HBD 1, PSA 87.69, QED 0.13
Compound (SMILES): CCCCCOc1nc(N)nc2ncc(SCC(=O)c3ccccc3)nc12
InChIKey: GXTNEGRISHHOMK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 383.48, ALogP 3.55, HBA 8, HBD 1, PSA 103.88, QED 0.34
Compound (SMILES): CCCCCOc1nc(N)nc2ncc(C#Cc3ccccc3)nc12
InChIKey: IJCNVHLDCLZYKG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.4, ALogP 2.97, HBA 6, HBD 1, PSA 86.81, QED 0.57
Compound (SMILES): CCCN(CCC)c1nc(N)nc2ncc(-c3ccc(OC)c(OC)c3)nc12
InChIKey: FXBDFGNLQBBMLM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 382.47, ALogP 3.31, HBA 8, HBD 1, PSA 99.28, QED 0.63
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1
InChIKey: QNIZBMDMEQUCHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1
InChIKey: BSIBGXRENHGRJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 409.49, ALogP 3.27, HBA 8, HBD 3, PSA 91.77, QED 0.47
Compound (SMILES): CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(C)=O
InChIKey: VSGACOVOIOAIMH-XMMPIXPASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for protein kinase C alpha
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.55, ALogP 4.91, HBA 6, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): Cc1cc(C)c(CCP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIKey: AAQMQVNMIKIIFW-KRWDZBQOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.41, ALogP 4.07, HBA 3, HBD 3, PSA 94.83, QED 0.57
Compound (SMILES): CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(C)=O
InChIKey: VSGACOVOIOAIMH-DEOSSOPVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for protein kinase C alpha
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.55, ALogP 4.91, HBA 6, HBD 1, PSA 82.06, QED 0.32
Compound (SMILES): Cc1cc(C)c(/C=C/P(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIKey: PZRJNNIVYSSRMG-LXXRFIIISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 406.39, ALogP 4.49, HBA 3, HBD 3, PSA 94.83, QED 0.59
Compound (SMILES): COP(=O)(C[C@@H](O)CC(=O)O)OCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIKey: QRADBLNTBOOAKV-PLKGVSPESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 424.41, ALogP 4.61, HBA 5, HBD 2, PSA 93.06, QED 0.57
Compound (SMILES): Cc1cc(C)c(COP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIKey: VWYACSYWUFCXMS-INIZCTEOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 410.38, ALogP 3.96, HBA 4, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: XMCKTOVBVXXRAS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 606.81, ALogP 6.99, HBA 3, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(N(Cc3ccccc3)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIKey: DYFJIKDOEKMQFC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 538.48, ALogP 6.17, HBA 7, HBD 2, PSA 73.75, QED 0.24
Compound (SMILES): COP(=O)(NC(=O)Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)Oc1c(C(C)C)cccc1C(C)C
InChIKey: QTFIQNRPNXCKLC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 515.68, ALogP 8.8, HBA 4, HBD 1, PSA 64.63, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCUQUJQYIJOFEM-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 812.93, ALogP 3.25, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): COP(=O)(Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)NC(=O)Cc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: RRXPZNQXZRMADE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 555.78, ALogP 10.13, HBA 3, HBD 1, PSA 55.4, QED 0.27
Compound (SMILES): COP(=O)(Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)NC(=O)Cc1c(C(C)C)cccc1C(C)C
InChIKey: FEOBDPHFMATSSO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 513.7, ALogP 9, HBA 3, HBD 1, PSA 55.4, QED 0.31
Compound (SMILES): CCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LCRJAKNCIMQCLJ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 638.85, ALogP 4.18, HBA 8, HBD 5, PSA 165.14, QED 0.13
Compound (SMILES): C[N+](C)(C)CCOP(=O)([O-])OCCNC(=O)c1ccc2ccccc2c1
InChIKey: OKRAYHKBTSNJCG-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by monomeric substrate assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.38, ALogP 1.78, HBA 5, HBD 1, PSA 87.69, QED 0.41
Compound (SMILES): CCc1c(CCP(=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12
InChIKey: RHRRFKVESPBEFC-KRWDZBQOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.42, ALogP 3.98, HBA 4, HBD 3, PSA 99.76, QED 0.44
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3Cl)ncn2)cc1
InChIKey: YXVXFUBOIUONRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): CC(C)c1ccccc1Nc1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1
InChIKey: CBFCBMJPNCKBPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 421.55, ALogP 4.39, HBA 7, HBD 3, PSA 82.54, QED 0.45
Compound (SMILES): CN(C(=O)CC(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: MVJWDCMTSVOXCG-DQEYMECFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 5.07, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(C)=O
InChIKey: RPRFSOIHPNXAHZ-QFIPXVFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for protein kinase C alpha
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.49, ALogP 4.13, HBA 6, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: BNCCDXYOEGWOOI-YTMVLYRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 610.73, ALogP 2.73, HBA 8, HBD 6, PSA 168.3, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RZERRLOTRSJIAW-NEPGVILWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for Cholecystokinin type B receptor affinity by measuring its ability to displace tritiated CCK-8S bound on guinea pig brain Cholecystokinin type B receptor
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 534.66, ALogP 6.1, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIKey: CFJZFSABZRMWIK-VQJSHJPSSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: In vitro inhibition of porcine pancreatic phospholipase A2 evaluated by Deoxycholate-phospholipid mixed micelle assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 747.14, ALogP 11.44, HBA 6, HBD 1, PSA 96.92, QED 0.04
Compound (SMILES): C#CCN(c1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1)c1cc(Cl)ccc1Cl
InChIKey: JRTSBKRFLSGRIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.4, ALogP 4.6, HBA 7, HBD 2, PSA 73.75, QED 0.41
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ILKRGFKOTHKFFT-RNHFSVANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.59, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CCN1CCC=C(c2c[nH]c3ccc(OC)cc23)C1
InChIKey: WCBUIYVXMFOXAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 256.35, ALogP 3.29, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): Oc1[nH]c(Nc2ccc(I)cc2)nc2ncnc1-2
InChIKey: NDNNFGZURACUSQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.12, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): C/C=C/[C@H](CC(=O)O)NC(=O)CN(CCCOC)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: WLIMZAMCORVXBU-VURDRKPISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.62, ALogP 3.58, HBA 5, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CN(C(=O)C1c2ccccc2-c2ccccc21)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: FVLLJPBVZURRBJ-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.53, ALogP 4.66, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN(C(=O)C1C(c2ccccc2)=C1c1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: DVBJTNONUUBBIZ-QRQMUESOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 456.63, ALogP 5.25, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1COC(=O)N21
InChIKey: XAZOBOCYEGBXHD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.19, ALogP -0.48, HBA 7, HBD 3, PSA 113.6, QED 0.54
Compound (SMILES): Nc1nc(O)c2c(n1)NC(c1ccccc1)C(c1ccccc1)=N2
InChIKey: CAIMNLKMJPUAIQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.35, ALogP 3.05, HBA 6, HBD 3, PSA 96.42, QED 0.67
Compound (SMILES): CCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: USJFDADYVUDVAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki = 3082 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.76, ALogP 7.02, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(Cl)cc1
InChIKey: AVQUDVSCNKMYFQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.02, ALogP 5.85, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: KRKKFOHLNPZSHV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 460.59, ALogP 5.72, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1
InChIKey: LHVRINJTNXVOIY-SRVKXCTJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 234.32, ALogP 2.87, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)=CC(=O)C[C@@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: FRPFDONKAHIRLY-WOPDTQHZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 222.28, ALogP 2.25, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O
InChIKey: KULAYTGUTXCHSV-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.58, ALogP 3.61, HBA 5, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): C=CCC(=O)Oc1cccc2c1C(=O)O[C@]2(CO)COC(C)=O
InChIKey: RIIIJUYIIONVPQ-MRXNPFEDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for protein kinase C alpha
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 320.3, ALogP 1.09, HBA 7, HBD 1, PSA 99.13, QED 0.48
Compound (SMILES): COc1cccc(C2=C(c3ccccc3)C2C(=O)N(C)[C@H]2CCCC[C@@H]2N2CCCC2)c1
InChIKey: OCEPGEBYQDXYNP-HFKGTQBBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 430.59, ALogP 5.1, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: JMBYBVLCYODBJQ-HFMPRLQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 396.53, ALogP 4, HBA 4, HBD 0, PSA 45.92, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FIGISBJSOVEARM-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 842.95, ALogP 3.26, HBA 9, HBD 9, PSA 272.17, QED 0.06
Compound (SMILES): CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(=O)C(C)(C)C
InChIKey: BXLWGNYIZYVWJW-MHZLTWQESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for protein kinase C alpha
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 462.63, ALogP 5.93, HBA 6, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): CC(=O)OC[C@@]1(CO)OC(=O)c2c(OCc3ccccc3)cccc21
InChIKey: HHESLRNTZPNJJO-LJQANCHMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for protein kinase C alpha
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 342.35, ALogP 2.19, HBA 6, HBD 1, PSA 82.06, QED 0.81
Compound (SMILES): Cc1cc(C)c(/C=C\P(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIKey: PZRJNNIVYSSRMG-TUYSUELWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 406.39, ALogP 4.49, HBA 3, HBD 3, PSA 94.83, QED 0.59
Compound (SMILES): Cc1cc(C)c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIKey: BFNYLDNOIRYKGM-KRWDZBQOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 404.37, ALogP 3.83, HBA 3, HBD 3, PSA 94.83, QED 0.52
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: XAAZIBLMLWLEJF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using radioligand binding assay.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.57, ALogP 5.33, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): NC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: BOKASTZDGGZFET-GJZGRUSLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C[C@H]2C(=O)O[C@H]3CCC[C@@H]32)cc1
InChIKey: JTIRJMFRVXVRQH-GMSSCWEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 258.32, ALogP 1.85, HBA 3, HBD 2, PSA 76.17, QED 0.49
Compound (SMILES): CC(=O)O.N=C(N)CCCC[C@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: MFYBNEXJJUSLAY-RIHXGJNQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 224.3, ALogP 1.82, HBA 3, HBD 2, PSA 76.17, QED 0.32
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
InChIKey: JYGJKZKLNWLLRD-UPJWGTAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 216.28, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CC(=O)O.N=C(N)c1cccc(C[C@H]2C(=O)O[C@H]3CCC[C@@H]32)c1
InChIKey: SRLRBSYXGMHKCZ-GMSSCWEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 1.85, HBA 3, HBD 2, PSA 76.17, QED 0.49
Compound (SMILES): CCCCCCCC(=O)OC[C@H](CO)OC(C)=O
InChIKey: PFRHEYKHSNYBMX-LBPRGKRZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for protein kinase C alpha
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 260.33, ALogP 1.81, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)O)cn4)cc3)CC2)ccc1O
InChIKey: AYDIROIWJSURNI-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-3-adrenoceptor
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 593.68, ALogP 1.37, HBA 10, HBD 5, PSA 191.16, QED 0.2