lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1c2cccnc2N(C)C(=O)c2cccnc21
InChIKey: RUXYPOYUXWFXNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase (RT) was determined
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 254.29, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): CN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: SCPDBFOEQCPCKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.37, ALogP 4.1, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cccc1C
InChIKey: NFNVCLYYWKQFJH-QXMHVHEDSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.68, ALogP 8.46, HBA 1, HBD 2, PSA 41.13, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: QTMFOMVLXBBRKW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.7, ALogP 6.94, HBA 5, HBD 1, PSA 73.86, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2ccn(C)c2)c1)OC
InChIKey: MRBAFOZMAFDOEQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 580.75, ALogP 6.74, HBA 7, HBD 0, PSA 85.86, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1-c1ccccc1
InChIKey: HVHKXZBITAROHG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 649.83, ALogP 10.07, HBA 6, HBD 0, PSA 71.7, QED 0.05
Compound (SMILES): CCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C
InChIKey: WFRLZNXROLXBBR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 601.79, ALogP 8.92, HBA 6, HBD 0, PSA 71.7, QED 0.08
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(CC)cccc1CC
InChIKey: JEMMYDQGLBKTQB-YPKPFQOOSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.73, ALogP 8.97, HBA 1, HBD 2, PSA 41.13, QED 0.16
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChIKey: PTOZSSHKXGKGRQ-KHPPLWFESA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.1, ALogP 8.81, HBA 1, HBD 2, PSA 41.13, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(Cl)cccc1Cl
InChIKey: LEXSBXAJLQMEOT-KTKRTIGZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.51, ALogP 9.15, HBA 1, HBD 2, PSA 41.13, QED 0.18
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UINIZMWHKSTUGR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.44, ALogP 1.53, HBA 6, HBD 0, PSA 90.24, QED 0.42
Compound (SMILES): CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: FRVJJTAZZDAYNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 439.36, ALogP 4.19, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CCc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: YHTFSXHDBNKMTA-AWKZXERUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.687 nM (pChEMBL 9.15999984741211)
Descriptors: MW 3736.25
Compound (SMILES): CCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: OWRXVTUITDYAME-PWILJFDYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.0273 nM (pChEMBL 10.5600004196167)
Descriptors: MW 3695.15
Compound (SMILES): Cc1ccc(N(C)C)nc1CNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIKey: JPRGQSFVWFYUDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 436.93, ALogP 3.98, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CCNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIKey: NLOCMEFFQDIVKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 436.93, ALogP 4.35, HBA 4, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC/N=C(\S)Nc1c(C)cccc1C
InChIKey: OPWJAGBSMPOFNX-QXMHVHEDSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 430.75, ALogP 9.04, HBA 1, HBD 2, PSA 24.39, QED 0.08
Compound (SMILES): CC1(C)c2ccccc2C(CN)c2ccccc21
InChIKey: LEVMGIZUIGSQFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 237.35, ALogP 3.42, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): c1ccc2c(c1)C1c3ccccc3C2C2NC12
InChIKey: NIKRFKKUKZETAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.29, ALogP 2.62, HBA 1, HBD 1, PSA 21.94, QED 0.68
Compound (SMILES): c1ccc2c(c1)Cc1cccc3c1C2CNC3
InChIKey: HRGBJIPOLZMPKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 221.3, ALogP 2.83, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3cc(O)ccc3c2=O)CC1
InChIKey: KUQJDAMRVKQSPB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Compound was evaluated for binding activity against [3H]pyrilamine as radioligand for Histamine H1 receptor
Measurement: IC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 411.43, ALogP 2.13, HBA 6, HBD 2, PSA 95.4, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC
InChIKey: QRQWFVBUROQFSG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 583.77, ALogP 7.46, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc3ccnc(N)c3c2)c(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: YQEZGLKKLAOYBK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 588.67, ALogP 4.58, HBA 8, HBD 3, PSA 171.54, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccccc1CC
InChIKey: SAAOEPGXSNZHMH-QXMHVHEDSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 414.68, ALogP 8.41, HBA 1, HBD 2, PSA 41.13, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3CC(C)C)c2)c1OC
InChIKey: SQVWNFLYUFBEDQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 645.84, ALogP 9.3, HBA 7, HBD 0, PSA 80.93, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3c(C)sc(C)c3C)c2)c1OC
InChIKey: KYMIZWBWWMTUKF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 631.82, ALogP 9.02, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3C)c2)c1OC
InChIKey: SYCMAHBESXHQNI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 617.79, ALogP 8.72, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3c(C)csc3C)c2)c1OC
InChIKey: CEWKWSZQZILDIM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 617.79, ALogP 8.72, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: CUMNPPRDFFGUEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.89, ALogP 4.17, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1
InChIKey: JNFCTKGCWPMWEE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 631.82, ALogP 8.29, HBA 7, HBD 0, PSA 80.93, QED 0.06
Compound (SMILES): CC(C)(C)c1ccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)cc1
InChIKey: XJXLGSRGAVYAQO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.44, ALogP 4.31, HBA 5, HBD 0, PSA 62.47, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)cc(C(C)(C)C)c1
InChIKey: DYZMEZNNNBJCOF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 459.55, ALogP 5.61, HBA 5, HBD 0, PSA 62.47, QED 0.36
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NCCO.[Na+]
InChIKey: YHPVKACSMDKIRQ-BYKCRIEMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 419.42, ALogP -0.93, HBA 7, HBD 3, PSA 153.97, QED 0.39
Compound (SMILES): Cc1c[n+](Cc2cccc(OP(=O)([O-])Oc3ccc(OCc4ccccc4)cc3)c2)cs1
InChIKey: GWFNNTQCECUDFY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 467.48, ALogP 4.9, HBA 6, HBD 0, PSA 71.7, QED 0.26
Compound (SMILES): Brc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: SRHAQZGWTHNYNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 324.26, ALogP 3.95, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): FCCCN1CCC(COc2ccc(Br)cc2)CC1
InChIKey: AHAGIIZNUZGGLS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 330.24, ALogP 3.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): N#Cc1ccccc1CN1CCC(COc2ccc(I)cc2)CC1
InChIKey: YKWMTMFWNNHUDV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 432.31, ALogP 4.45, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): CCC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3cc(-c4cccc(C(=O)N(CC)CC)c4)ccc3C[C@@H]21
InChIKey: AJWHFWHDAUENOT-CRRLPVGBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 502.66, ALogP 4.74, HBA 4, HBD 2, PSA 107.56, QED 0.28
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: IXPROWGEHNVJOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 378.56, ALogP 5.9, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): CNC(=S)N(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ZKSQQECUHNGXJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-Lipoxygenase (ARBL) in calcium-stimulated rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.92, ALogP 4, HBA 5, HBD 2, PSA 66.73, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCOc1c(C)cc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C)c1C
InChIKey: BSAHPTUEYOUIHM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 615.82, ALogP 9.32, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOc1cc(C)c(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C)c1C
InChIKey: TVWPXWGXTPMGGB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 615.82, ALogP 9.32, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AJRNYCDWNITGHF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 372.81, ALogP 3.35, HBA 5, HBD 2, PSA 80.56, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(CN(O)C(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GMYACJASJDVWLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-Lipoxygenase (ARBL) in calcium-stimulated rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 2, PSA 97.79, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1
InChIKey: RJKIATOONRELLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 462.35, ALogP 5.38, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): Fc1ccc(CN2CCC(COc3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIKey: ATOHVNNYVAHAOM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 389.34, ALogP 4.81, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: JPWRBBNLFNYKFH-OKAXRJESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 990.11, ALogP 2.59, HBA 11, HBD 10, PSA 321.58, QED 0.04
Compound (SMILES): CCN1c2cnccc2N(C)C(=O)c2cccnc21
InChIKey: BTVNZENHERGVST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase (RT) was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 254.29, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3ccco3)n2)CC1
InChIKey: KSZMCVDTZBUUIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.36, ALogP 5.29, HBA 4, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NCc1ccccc1.[Na+]
InChIKey: COJUXTQJFXQCBE-FMPHEVRZSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.49, ALogP 1.27, HBA 6, HBD 2, PSA 133.74, QED 0.48
Compound (SMILES): N=C(N)c1cccc(OCCN2Cc3cc(-c4ccccc4S(N)(=O)=O)ccc3C2=O)c1
InChIKey: JALRSCURYNQKCV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 450.52, ALogP 2.32, HBA 5, HBD 3, PSA 139.57, QED 0.37
Compound (SMILES): CCCCCCCCCCC(C)(C)NC(=O)Nc1c(CC)cccc1CC
InChIKey: HNVWJFJYQYXAQG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 374.61, ALogP 7.24, HBA 1, HBD 2, PSA 41.13, QED 0.35
Compound (SMILES): CCCCCCCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: LNLNFZMKYNVYSR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 360.59, ALogP 7.2, HBA 1, HBD 2, PSA 41.13, QED 0.38
Compound (SMILES): COC(COc1ccc(OCc2ccccc2)cc1)COP(=O)([O-])Oc1cccc(C[n+]2ccsc2)c1
InChIKey: XTWUPRZWRBKTAB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 541.56, ALogP 4.62, HBA 8, HBD 0, PSA 90.16, QED 0.17
Compound (SMILES): COc1ccc(OC)c(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)c1
InChIKey: FETXHEWTZKEYQS-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.41, ALogP 3.84, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)N(C)C)[C@H]2C3)c1
InChIKey: DUMSRSLPMAIPHR-NIYJGHKDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 517.67, ALogP 4.48, HBA 4, HBD 2, PSA 110.8, QED 0.29
Compound (SMILES): CCNC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3cc(-c4cccc(C(=O)N(CC)CC)c4)ccc3C[C@@H]21
InChIKey: REKIMMLUXVOHRM-NIYJGHKDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 517.67, ALogP 4.53, HBA 4, HBD 3, PSA 119.59, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2C(=O)OCCCc2ccccc2)c1
InChIKey: OJRKQKMPNJUKML-HWIYEDSRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 608.78, ALogP 6.57, HBA 5, HBD 2, PSA 116.79, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: SJDJMPKIFRWPOS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.72, ALogP 8.1, HBA 4, HBD 2, PSA 68.82, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: JMQRVOBMDFOZFG-SEYXRHQNSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 476.7, ALogP 7.87, HBA 4, HBD 2, PSA 68.82, QED 0.15
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCc1c(OC)cc(OC)cc1OC
InChIKey: ZDMGZWRGYQYBRC-SEYXRHQNSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 461.69, ALogP 7.37, HBA 4, HBD 1, PSA 56.79, QED 0.16
Compound (SMILES): CCCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: RPULZJMCCLPXAS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 304.48, ALogP 5.64, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-ZRURSIFKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition constant against Escherichia coli cyclopropane fatty acid synthase
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): COC(=O)CN1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3ccccc3C[C@@H]21
InChIKey: PJNIJOHEXAJXHR-RVKKMQEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 343.43, ALogP 1.82, HBA 4, HBD 2, PSA 96.48, QED 0.34
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: PKZXLMVXBZICTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor extracted from CHO-K1 cell membrane by MicroBeta2 scintillation counter analysis
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 393.87, ALogP 3.92, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(C)C
InChIKey: XFQKNTPXACLJLI-AWGACFMHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1023.18
Compound (SMILES): Cc1ccc(C(=O)N2CCC(F)(CNCc3cccc(N(C)C)n3)CC2)cc1Cl
InChIKey: ZVOKHVDANBFMRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 418.94, ALogP 3.84, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CCN1c2cnccc2C(=O)N(C)c2cccnc21
InChIKey: RANNWRQNOQFPNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase (RT) was determined
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 254.29, ALogP 2.22, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): CC(C)c1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: YKYWFKHBYWAJDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 421.92, ALogP 4.73, HBA 3, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): CN1CCN(C(=O)/C=C/C2=C(C(=O)[O-])N3C(=O)/C(=C/c4ccccn4)[C@H]3S(=O)(=O)C2)CC1.[Na+]
InChIKey: PFAIRILKKVBGEV-VGMOSFOJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 458.5, ALogP -0.27, HBA 7, HBD 1, PSA 128.19, QED 0.48
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)Nc1c(F)c(F)c(F)c(F)c1F.[Na+]
InChIKey: FJUDPWWCMLGIBP-AZCWBIPCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 541.41, ALogP 2.29, HBA 6, HBD 2, PSA 133.74, QED 0.2
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NO.[Na+]
InChIKey: KCQWZWSGILMGEQ-HTYZYYQBSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 391.36, ALogP -0.54, HBA 7, HBD 3, PSA 153.97, QED 0.27
Compound (SMILES): CCCCCCCCCCC(C)(C)NC(=O)Nc1ccccc1CC
InChIKey: HJNZKAHZQCGIET-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.56, ALogP 6.68, HBA 1, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): CCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C(C)(C)C)c1
InChIKey: NOZUEMAELDUYIS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 601.79, ALogP 8.92, HBA 6, HBD 0, PSA 71.7, QED 0.08
Compound (SMILES): CCCCCCCCCCNC(=O)Nc1c(CC)cccc1C(C)C
InChIKey: QJIAPYWWXIFWSK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 346.56, ALogP 6.63, HBA 1, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): O=C1c2c(O)cccc2Cc2cc(Cc3ccccc3)cc(O)c21
InChIKey: NQPFPURBDBKHFL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.36, ALogP 3.82, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: XGJRZDITAOEKTK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 330.34, ALogP 3.46, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): Cc1cc(N2CCOCC2)c2ccn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: QCBKMFQKFWBGMQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 414.35, ALogP 5.06, HBA 4, HBD 0, PSA 30.29, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1C(=O)OC
InChIKey: VGVUQNMRGKNUJA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 631.77, ALogP 8.19, HBA 8, HBD 0, PSA 98, QED 0.05
Compound (SMILES): CNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: GQHMJQCLGYGDLS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 234.34, ALogP 3.68, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCCCCSc1c(C)cccc1C
InChIKey: OHJDPPOUJFITMU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.72, ALogP 9.66, HBA 1, HBD 0, PSA 0, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCCCSC(=O)Nc1c(C)cccc1C
InChIKey: OAKZVPAFGLTQJB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.75, ALogP 9.83, HBA 2, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccn(C)c3)c2)c1OC
InChIKey: MFCHPRRUEXWKIQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 586.71, ALogP 7.38, HBA 7, HBD 0, PSA 85.86, QED 0.07
Compound (SMILES): COc1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1OC
InChIKey: XAHLIEKCGZROOQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.41, ALogP 3.84, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(Cc3cc(O)ccc3O)c(O)c21
InChIKey: JHIYXUBQIYJRKN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.35, ALogP 3.24, HBA 5, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: RRUHRLFGNDHTGW-XXKQCPHJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3723.21
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O)C(=O)O
InChIKey: OBYDFHNDLPKIHP-CPSAFKBDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.213 nM (pChEMBL 9.670000076293945)
Descriptors: MW 3993.54
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc1
InChIKey: IARSIFGESCFKQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 410.32, ALogP 4.43, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MYTAWDDCNSLHLR-QJCLFNHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 956.16, ALogP 0.49, HBA 13, HBD 11, PSA 324.13, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: IJGPRDDBPJQNHV-ZTYVOHGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 981.21, ALogP 0.87, HBA 13, HBD 11, PSA 321.47, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WGWQXWVBUHKAKM-QJCLFNHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 954.19, ALogP -0.71, HBA 13, HBD 11, PSA 335.71, QED 0.04
Compound (SMILES): N=C(N)NCCNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: GUSQPBQYGRALIK-BYKCRIEMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 460.47, ALogP -1.44, HBA 7, HBD 5, PSA 195.64, QED 0.11
Compound (SMILES): CC(COc1ccc2ccnc(N)c2c1)N1Cc2cc(-c3ccccc3S(N)(=O)=O)ccc2C1=O
InChIKey: PCZFERCTTUMDNK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.57, ALogP 3.55, HBA 6, HBD 2, PSA 128.61, QED 0.43
Compound (SMILES): O=C([O-])C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+].[Na+]
InChIKey: OTYLYSJIJGZKRW-OKMRIWBYSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 350.31, ALogP -0.51, HBA 6, HBD 2, PSA 141.94, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(N3CCC3)n2)CC1
InChIKey: LNIQZQYUYOSMFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.38, ALogP 4.24, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(C(C)=O)c1
InChIKey: IOEBXADOCFYDLC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 599.77, ALogP 8.76, HBA 6, HBD 0, PSA 79.54, QED 0.06
Compound (SMILES): CCCCCCCCCCNC(=O)Nc1c(C)cccc1C(C)C
InChIKey: ZKBWMLJVBHCLNF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 332.53, ALogP 6.38, HBA 1, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1Cl
InChIKey: RAJOMRXTZRLLHQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 608.18, ALogP 9.05, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(Cl)c1
InChIKey: ZUBLMVFFUINQNW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 608.18, ALogP 9.05, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: XNJAGXCZRUPRKN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor binding affinity against Sigma receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.36, ALogP 3.1, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): COC(=O)CN(CCOc1cccc(C(=N)N)c1)C(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: CIDDOCATHPFOJX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 510.57, ALogP 1.98, HBA 7, HBD 3, PSA 165.87, QED 0.21
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNCc1c(OC)cc(OC)cc1OC
InChIKey: FUBMHSGROZOSSM-SEYXRHQNSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.7, ALogP 7.84, HBA 4, HBD 1, PSA 39.72, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: AYDUBBIXEPBSFS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.7, ALogP 8.52, HBA 5, HBD 1, PSA 66.02, QED 0.18
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-ZJJOJAIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 1 of male guinea pig lung membrane
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): NCC1CC2c3ccccc3C1c1ccccc12
InChIKey: UWARBRXWIXCVNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 235.33, ALogP 3.24, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): NCC12CC(c3ccccc31)c1ccccc12
InChIKey: IZUFWQBEJCIXMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 221.3, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.79