lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@H](C)CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: OYOSCGNGSBDVQJ-RUZGCFLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 289.42, ALogP 2.95, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Nc1nc(O)c2nc(COC(=O)C(Cc3ccccc3)NC(=O)OCc3ccccc3)cnc2n1
InChIKey: FXHPYKIZNUUZSU-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 474.48, ALogP 2.29, HBA 10, HBD 3, PSA 162.44, QED 0.32
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccccc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: HOJGICDKYYLHKX-CBMQPHGMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 582.69, ALogP 5.03, HBA 7, HBD 1, PSA 91.29, QED 0.36
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(OCCN)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: VRILWIFMYGGDHR-PEQKXJPMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 671.79, ALogP 4.38, HBA 10, HBD 2, PSA 135.77, QED 0.26
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYJXAMPRIJGYPS-UQARTHHBSA-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 = 5879 nM (pChEMBL 5.230000019073486)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(c3ccccc3)C2=O)cc1
InChIKey: JXSRHAPARDTOCD-OAQYLSRUSA-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 371.44, ALogP 2.7, HBA 5, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: MRONYHYWJWVKKK-JOCHJYFZSA-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 385.47, ALogP 2.69, HBA 5, HBD 1, PSA 73.95, QED 0.68
Compound (SMILES): CCCCCCCCCCCCn1nnnc1C(NC(=O)c1ccccc1C(F)(F)F)c1ccccc1
InChIKey: KBSKRYCLJXOXCZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 515.62, ALogP 7.13, HBA 5, HBD 1, PSA 72.7, QED 0.22
Compound (SMILES): CCCC(=O)N(CCC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F)c1cccnc1
InChIKey: QBFKQSDMKSSMRE-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 733.91, ALogP 7.51, HBA 9, HBD 1, PSA 140.56, QED 0.1
Compound (SMILES): CN(CCCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OKFIRBCEMYAXRP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 49.43 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.33, ALogP 1.72, HBA 4, HBD 5, PSA 138.53, QED 0.28
Compound (SMILES): CC(C)NC(=O)C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CN(C)CC2
InChIKey: QWXSOLJLDGVQNB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 576.14, ALogP 2.98, HBA 7, HBD 1, PSA 102.92, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OIXQINQYMGNCII-YRVFCXMDSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1063.23
Compound (SMILES): O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
InChIKey: XEDWWPGWIXPVRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Activation of HDAC1 (unknown origin)
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 278.22, ALogP 1.15, HBA 7, HBD 6, PSA 138.45, QED 0.36
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OS(=O)(=O)CC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: DLRZTTZNKCCAQO-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 465.62, ALogP 5.55, HBA 4, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): CCCCCCCCCCCCNC(=O)CS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: WDOYAYVDFTWPFE-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 467.72, ALogP 6.68, HBA 4, HBD 1, PSA 72.47, QED 0.2
Compound (SMILES): CC(C)c1cc(C(C)C)c(OS(=O)(=O)CC(=O)Nc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: URRQSLHODKGACS-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.73, ALogP 7.65, HBA 4, HBD 1, PSA 72.47, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: QPKSFQJHXIBECZ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.65, ALogP 6.53, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)C3(O)[C@@H]3C=C(C)C(=O)[C@@]3(OC)C2)ccc1O
InChIKey: VWEKQMTZXFAACF-JXPXHFPMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 644.76, ALogP 4.91, HBA 9, HBD 2, PSA 128.59, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIKey: KVVSCMOUFCNCGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 320.52, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DZFMLNMPSVVWNC-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 921, ALogP 0.09, HBA 11, HBD 10, PSA 334.38, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCNC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CMYDNIJMVCZZQK-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 906.03, ALogP 2, HBA 10, HBD 9, PSA 305.28, QED 0.03
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YXQSLSJCYHPICP-VHSZZVNMSA-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(C)C(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HINJNZFCMLSBCI-MJGOQNOKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.88, ALogP 2.61, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCCCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: MLVPMWIOABZTQP-YTTGMZPUSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 517.68, ALogP 5.43, HBA 5, HBD 0, PSA 65.16, QED 0.24
Compound (SMILES): C[C@]12CCC3C(CCC4=C(O)C(=O)CC[C@@]43C(F)F)C1CCC2=O
InChIKey: HSMCEDAOAKMTGP-ADFAOCJJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for Cytochrome P450 19A1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.39, ALogP 4.22, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(=O)c2cccnc2)c2ccccn2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: JRPXJLWXCAOCED-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 768.91, ALogP 7.42, HBA 10, HBD 1, PSA 153.45, QED 0.1
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(c5ccccc5)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: BRZYASQVHGGCBU-FNYZDZCUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 614.69, ALogP 4.66, HBA 9, HBD 2, PSA 120.75, QED 0.34
Compound (SMILES): CC(O)C(O)C1CNc2nc(N)nc(N)c2N1
InChIKey: NDSDGUULXHNXGA-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 240.27, ALogP -1.41, HBA 8, HBD 6, PSA 142.34, QED 0.37
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YDAKKQICDQDIOC-BIWUZHOCSA-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 505.75, ALogP 6.41, HBA 4, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: HWJXNJUIVILBAP-UQARTHHBSA-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-IWHLBADBSA-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[C@H]2CCN(Cc3ccc(Cl)cc3)C2=O)cc1
InChIKey: CSJCILYSGLDOHR-QFIPXVFZSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3cccc(Cl)c3)C2=O)cc1
InChIKey: UXDWHSLPIYXEQA-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 405.89, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.68
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: LQIHPIYBTDIIPA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 373.58, ALogP 6.97, HBA 2, HBD 1, PSA 46.17, QED 0.3
Compound (SMILES): CCCCCCCCCCCC(=O)C(C)(C)C(=O)N(C)c1c(OC)cc(OC)cc1OC
InChIKey: QBHJURCDDSCKGH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.63, ALogP 6.19, HBA 5, HBD 0, PSA 65.07, QED 0.22
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)CCCCCCCCCCOC1CCCCO1
InChIKey: HREKWHURMFDFJF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.73, ALogP 7.89, HBA 4, HBD 1, PSA 64.63, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WLTSODCLBUFUDX-MQDBWYGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 977.11, ALogP 1.65, HBA 11, HBD 10, PSA 334.38, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZYFZAOVAALGAJO-MQDBWYGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 977.11, ALogP 1.5, HBA 11, HBD 10, PSA 334.38, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HVCMNKCXHIIFDJ-MQDBWYGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 975.09, ALogP 1.31, HBA 11, HBD 8, PSA 316.8, QED 0.04
Compound (SMILES): CO[C@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1C2(C)C
InChIKey: ZZDBWKNXQCIZFX-XVGQJIODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine binding to opioid receptor mu 1 in rat brain cortical membranes.
Measurement: Ki = 14049 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CN(C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HINJNZFCMLSBCI-HKUYNNGSSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 399.88, ALogP 2.61, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): O=C(N[C@H](CO)Cc1ccccc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: RMGBACQDIOIZHJ-HNNXBMFYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.8, ALogP 3.15, HBA 2, HBD 3, PSA 65.12, QED 0.67
Compound (SMILES): CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZTGHZZFXEASVBV-QPTUXGOLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.55, ALogP 2.33, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: MDBPHOPIZCPCRE-INIZCTEOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 342.78, ALogP 3.25, HBA 2, HBD 3, PSA 82.19, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
InChIKey: CAAKGZMZBILONA-TZRRMPRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.73, ALogP 0.88, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C(F)F)C1CCC2=O
InChIKey: ACUQDKXLALFOFQ-PTNVGKEZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 322.39, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CCCCCCCCCCCCC1CCCC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1
InChIKey: DQRPYJUUBLRUHZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.77, ALogP 8.47, HBA 2, HBD 2, PSA 58.2, QED 0.19
Compound (SMILES): CCCCCCCCCCCCC1CC(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(=O)N1
InChIKey: LEGXIMPSEODUMG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.72, ALogP 7.69, HBA 2, HBD 2, PSA 58.2, QED 0.21
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DCILPIGCJYXCSD-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 403.69, ALogP 1.04, HBA 5, HBD 5, PSA 147.76, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)CC(C)C
InChIKey: YKMRNEVICNBFHK-OAQYLSRUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.59, ALogP 6.11, HBA 3, HBD 3, PSA 95.86, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccccc1
InChIKey: RDULUBACNRGJKD-XMMPIXPASA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.6, ALogP 6.3, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): Nc1nc(N(Cc2ccccc2)Cc2ccccc2)c2nc(-c3ccccc3)cnc2n1
InChIKey: QSNZOWTXIXJCER-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.5, ALogP 4.88, HBA 6, HBD 1, PSA 80.82, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N(C)C)c3n2)cc1
InChIKey: OCCSNEPSJCWIKJ-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 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 296.33, ALogP 1.74, HBA 7, HBD 1, PSA 90.05, QED 0.79
Compound (SMILES): CN(CCCSc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: OXNVBEVXJYFDAO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 0.618 nM (pChEMBL 9.210000038146973)
Descriptors: MW 399.34, ALogP 1.49, HBA 5, HBD 5, PSA 138.53, QED 0.22
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCOc1ccccc1)P(=O)(O)O
InChIKey: KZFMRKCPGOONMR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 3.251 nM (pChEMBL 8.489999771118164)
Descriptors: MW 369.25, ALogP 0.44, HBA 5, HBD 6, PSA 156.55, QED 0.25
Compound (SMILES): O=P(O)(O)C(Nc1nccn1-c1ccccc1)P(=O)(O)O
InChIKey: GQZPWXFCNKYYNO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 333.18, ALogP 0.92, HBA 5, HBD 5, PSA 144.91, QED 0.51
Compound (SMILES): CC(C)c1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIKey: JICXOXOYMQTVDO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 632.41 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.21, ALogP 1.32, HBA 5, HBD 5, PSA 139.98, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N4CCCCC4)c3n2)cc1
InChIKey: CZZRWSBRKWQXNF-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 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 336.4, ALogP 2.67, HBA 7, HBD 1, PSA 90.05, QED 0.79
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N4CCOCC4)c3n2)cc1
InChIKey: UMIKXAFNBRZUCM-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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 338.37, ALogP 1.51, HBA 8, HBD 1, PSA 99.28, QED 0.77
Compound (SMILES): CCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: FUNWIKRSYZJMJY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.33, ALogP 1.56, HBA 5, HBD 5, PSA 147.76, QED 0.26
Compound (SMILES): Nc1nc(O)c2c(n1)NCCN2/C(S)=N/c1ccccc1
InChIKey: WSPAUQRWUZFXFJ-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.36, ALogP 1.61, HBA 6, HBD 4, PSA 99.66, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: ZFCCYFHTOLVOMP-UWVGGRQHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 375.43, ALogP -1.63, HBA 8, HBD 5, PSA 200.99, QED 0.07
Compound (SMILES): CCCCN(C)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c1
InChIKey: HOYVECBZYTUZCH-ISLYRVAYSA-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.42, ALogP 5.01, HBA 7, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): C1=CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccccc21
InChIKey: KFOQZPZUMXHKTJ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.48, ALogP 5.32, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CCCCCCCCCCOCC1CNc2nc(N)nc(O)c2N1
InChIKey: XHOGNWMLXXBILI-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 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 337.47, ALogP 3.13, HBA 7, HBD 4, PSA 105.32, QED 0.46
Compound (SMILES): COc1ccc(OC)c2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: NCRWZJOWOSHPED-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.47, ALogP 1.57, HBA 10, HBD 0, PSA 116.51, QED 0.53
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(COC(=O)c1ccc(C3(C(F)(F)F)N=N3)cc1)N2
InChIKey: VNBYLSUZKIXGNK-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 409.33, ALogP 2.01, HBA 10, HBD 4, PSA 147.11, QED 0.56
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(=O)c2ccncc2)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: RDIJTUXPTCZWED-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 767.92, ALogP 8.03, HBA 9, HBD 1, PSA 140.56, QED 0.09
Compound (SMILES): COc1cc2nccc(Oc3cccc(Br)c3)c2cc1OC
InChIKey: OVJMXMWWASQPSL-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 360.21, ALogP 4.81, HBA 4, HBD 0, PSA 40.58, QED 0.67
Compound (SMILES): COc1cc2nccc(Oc3cccc(F)c3)c2cc1OC
InChIKey: LQOBRLFNSGKIFO-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 299.3, ALogP 4.18, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3cccc(O)c3)c2cc1OC
InChIKey: CGIFTRWAYIWEGG-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 297.31, ALogP 3.75, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): Nc1nc(N2CCCCC2)c2nc(-c3ccccc3)cnc2n1
InChIKey: WDQYBWDVNUOSGP-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 306.37, ALogP 2.66, HBA 6, HBD 1, PSA 80.82, QED 0.78
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)n1
InChIKey: ULRZYYOROLTJSE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.62, ALogP 6.02, HBA 7, HBD 1, PSA 115.84, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCn1nnc(C(NC(=O)c2c(C)cccc2C)c2ccccc2)n1
InChIKey: RDPIFKSHCUISGC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 517.76, ALogP 7.9, HBA 5, HBD 1, PSA 72.7, QED 0.17
Compound (SMILES): CCCCCCCn1nnc(C(NC(=O)c2c(C)cccc2C)c2ccccc2)n1
InChIKey: QDSGDYQOLVQMJO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.55, ALogP 4.78, HBA 5, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: UGRGXEKLUXNFOM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.59, ALogP 7.05, HBA 2, HBD 1, PSA 46.17, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C(c1ccccc1)c1ccccc1
InChIKey: TXLNBYSLSKBGON-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.56, ALogP 6.66, HBA 2, HBD 1, PSA 46.17, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1nc(NC(=O)C(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: AJCYFMRRWMACNE-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 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 454.53, ALogP 4.94, HBA 6, HBD 2, PSA 109.76, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)c1ccccc1
InChIKey: HMYWKXTYKRCPFQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 323.44, ALogP 5.14, HBA 2, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): Cc1ccc(-c2cnc3nc(N)nc(N(C)C)c3n2)cc1
InChIKey: OVEGFUNCNINTBL-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 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 280.34, ALogP 2.04, HBA 6, HBD 1, PSA 80.82, QED 0.77
Compound (SMILES): NCC[C@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(=O)O
InChIKey: BATAYPXSEOMBHC-BQBZGAKWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.32, ALogP -2.89, HBA 7, HBD 6, PSA 211.99, QED 0.08
Compound (SMILES): O=P(O)(O)C(Nc1nccn1Cc1ccccc1)P(=O)(O)O
InChIKey: YMQWRNLJENPKRM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 185.35 nM (pChEMBL 6.730000019073486)
Descriptors: MW 347.2, ALogP 0.98, HBA 5, HBD 5, PSA 144.91, QED 0.49
Compound (SMILES): O=C(O)CC[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIKey: PORIKHQMUILFLS-NWQNCHOTSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) was determined
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 297.26, ALogP -0.53, HBA 5, HBD 2, PSA 121.21, QED 0.65
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2)cc1
InChIKey: DXZIXKOCIQSMJW-FQEVSTJZSA-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 465.36, ALogP 2.96, HBA 6, HBD 1, PSA 86.84, QED 0.61
Compound (SMILES): COc1ccc(-c2cnc3nc(N)nc(N4CCCCC4)c3n2)cc1OC
InChIKey: CNEGXDWDBOGMRX-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 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 366.43, ALogP 2.68, HBA 8, HBD 1, PSA 99.28, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: CCHZXKUIBPNVKD-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.37, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.74
Compound (SMILES): Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1
InChIKey: UOOGYXHQWUAUFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.94, ALogP 4.23, HBA 7, HBD 3, PSA 82.54, QED 0.47
Compound (SMILES): Cc1ccc(F)c(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c1
InChIKey: RCBOIPKMQXPOTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.48, ALogP 3.71, HBA 7, HBD 3, PSA 82.54, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3cccc4ccccc34)CC1)CC2=O
InChIKey: KWGFRDRXXIKKIO-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 464.59, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): O=C(Nc1ncc(-c2ccccc2)s1)c1ccccc1
InChIKey: CTBBTYJXXXDYLG-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 280.35, ALogP 4.06, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=P(O)(O)C(O)(CCc1c[nH]cn1)P(=O)(O)O
InChIKey: OCVITJZAQBIHLG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 66.68 nM (pChEMBL 7.179999828338623)
Descriptors: MW 286.12, ALogP -0.66, HBA 4, HBD 6, PSA 163.97, QED 0.39
Compound (SMILES): CCCCCCCCCCCCn1nnnc1C(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: MOINZZQENNMLQE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.62, ALogP 6.02, HBA 7, HBD 1, PSA 115.84, QED 0.15
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: GWFIDOKEVUDHAB-SWYRRKHMSA-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 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): N#Cc1ccc(Cn2cncc2CCN[C@H]2CCN(c3ccccc3)C2=O)cc1
InChIKey: SBIMUGAYTIMITB-QFIPXVFZSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.47, ALogP 2.74, HBA 5, HBD 1, PSA 73.95, QED 0.68
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(CCc3ccccc3)C2=O)cc1
InChIKey: CFMXTSHLOSTNDP-HSZRJFAPSA-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.5, ALogP 2.74, HBA 5, HBD 1, PSA 73.95, QED 0.63
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(CCc3ccccc3)C2=O)cc1
InChIKey: CFMXTSHLOSTNDP-QHCPKHFHSA-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 399.5, ALogP 2.74, HBA 5, HBD 1, PSA 73.95, QED 0.63
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
InChIKey: PLLWRXKRZRSORW-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was tested for it's binding affinity against human Tachykinin receptor 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 607.82, ALogP 6.09, HBA 4, HBD 2, PSA 75.44, QED 0.18
Compound (SMILES): O=C(c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
InChIKey: GPYAAZVGXFVYBF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was tested for it's binding affinity against human Tachykinin receptor 2
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 737.05, ALogP 6.9, HBA 6, HBD 2, PSA 78.68, QED 0.11
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: MRONYHYWJWVKKK-QFIPXVFZSA-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.47, ALogP 2.69, HBA 5, HBD 1, PSA 73.95, QED 0.68
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)C1(c2ccccc2)CCCC1
InChIKey: KFWOFEAJMVOORX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.56, ALogP 6.34, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): CCCC(=O)N(CCC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F)c1ccccc1
InChIKey: OPXPRIOZCSYEBY-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 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 732.92, ALogP 8.12, HBA 8, HBD 1, PSA 127.67, QED 0.1
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(C)=O)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ORVHDVAXVNPYEQ-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 705.85, ALogP 6.73, HBA 9, HBD 1, PSA 140.56, QED 0.13
Compound (SMILES): CCCc1nc(CC)c(C(=O)CCN(C(=O)CC)c2cccnc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: YKVRFZWWKWSMGD-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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 719.88, ALogP 7.12, HBA 9, HBD 1, PSA 140.56, QED 0.11
Compound (SMILES): CCCCCCCCCCOCc1cnc2nc(N)nc(N)c2n1
InChIKey: RPBIXWKHVLOUPN-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 332.45, ALogP 3.24, HBA 7, HBD 2, PSA 112.83, QED 0.61
Compound (SMILES): O=P(O)(O)C(O)(CCn1ccnc1)P(=O)(O)O
InChIKey: FZPDZVJIVRYKHR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 157.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.12, ALogP -0.73, HBA 5, HBD 5, PSA 153.11, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(O)c1C(=O)O
InChIKey: COUQHIRIFUVLDU-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase-1 assessed as formation of 13-HPOD from linolenic acid preincubated for 10 mins measured by real-time spectrophotometric analysis
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 350.5, ALogP 6.17, HBA 3, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QADGBOQVBUXZKO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): CCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIKey: WMUCUAKPEIPDIK-FQEVSTJZSA-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 ~ 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 446.58, ALogP 3.31, HBA 7, HBD 1, PSA 86.84, QED 0.53
Compound (SMILES): Cc1cccnc1Nc1ncc(-c2ccccc2)s1
InChIKey: UBKHFFQUBSWNBX-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1nc(O)c2c(n1)NC(c1ccccc1)C(c1ccccc1)N2C(=O)c1ccc[n+](Cc2ccccc2)c1
InChIKey: ZVWDWHLXLHRYDF-UHFFFAOYSA-O
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 585.69, ALogP 5.67, HBA 6, HBD 3, PSA 111.33, QED 0.21
Compound (SMILES): Nc1nc(O)c2c(n1)NCCN2C(=O)c1ccccc1
InChIKey: CEVLENUPGOKMCS-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 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.28, ALogP 0.84, HBA 6, HBD 3, PSA 104.37, QED 0.71
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYICNDXWTYTFMA-UQARTHHBSA-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 477.69, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PEOYUWUCKZVWCZ-UQARTHHBSA-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 = 4342 nM (pChEMBL 5.360000133514404)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39