lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1
InChIKey: HBJTXYVIBJSOCA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 408.59, ALogP 6.58, HBA 2, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c1
InChIKey: VVFZEGFJQUJNRQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.59, ALogP 6.58, HBA 2, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): COc1ccccc1C1(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)CCCC1
InChIKey: YDKORNUIFCZMAR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.59, ALogP 6.58, HBA 2, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: CXDGDHUEVUEJGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was evaluated for binding affinity against 5-hydroxytryptamine 2A receptor using [3H]ketanserin as a radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 1.59, HBA 5, HBD 0, PSA 56.33, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(=O)O)nc2-c2ccc(Cl)cc2)cc1
InChIKey: HJOOYXVHVCGAJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.82, ALogP 3.29, HBA 5, HBD 1, PSA 89.26, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(CO)nc2-c2ccc(Cl)cc2)cc1
InChIKey: JRNOAFQGPBZGLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 362.84, ALogP 3.09, HBA 5, HBD 1, PSA 72.19, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: ZZBKFGAUXXMYNA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.91, ALogP 5.26, HBA 4, HBD 0, PSA 51.96, QED 0.46
Compound (SMILES): C/N=C(\S)C1(C(=O)c2ccc(-n3ccnc3)cc2)CCC1
InChIKey: TUMUOLDYJYUKOV-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of SUR2B/Kir6.2
Measurement: Kd = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 299.4, ALogP 3.18, HBA 4, HBD 1, PSA 47.25, QED 0.41
Compound (SMILES): CN(C)c1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: UKINWXGEQUAQTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 409.43, ALogP 4.03, HBA 5, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): CCCOc1ccc(NC(C)=O)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIKey: UZTKOBHZLUXWPU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.43, ALogP 2.86, HBA 6, HBD 2, PSA 101.9, QED 0.7
Compound (SMILES): Cn1nnnc1-c1cc(CO)cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: RPEVCYFHNSPDAL-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 481.58, ALogP 2.97, HBA 7, HBD 3, PSA 108.2, QED 0.41
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(N)(=O)=O)n1
InChIKey: RCRCFZOECZGUFG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.65, ALogP 3.55, HBA 7, HBD 3, PSA 167.24, QED 0.29
Compound (SMILES): CC(C)C(N)C(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1
InChIKey: LQJFCDFVAFXCDU-BHBZANMBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 821.04, ALogP 2.49, HBA 9, HBD 8, PSA 262.8, QED 0.04
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)co1
InChIKey: NPCYUZXNBFVHBO-DTXPUJKBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 719.86, ALogP 2.36, HBA 8, HBD 7, PSA 218.86, QED 0.05
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cs1
InChIKey: UUGHYTOXIXSONQ-DTXPUJKBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 735.93, ALogP 2.83, HBA 8, HBD 7, PSA 205.72, QED 0.06
Compound (SMILES): CCCCCNC(=O)Nc1c(C#N)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: ASHMBQAYDPYBHW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 445.57, ALogP 5.51, HBA 5, HBD 2, PSA 91.97, QED 0.38
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: IEMQJEHAINMHAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.86, ALogP 1.89, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: UEVUOKDPCMGICT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.44, ALogP 1.24, HBA 5, HBD 0, PSA 56.33, QED 0.74
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WWVXUNLGZHSZDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor of rat cerebral cortex using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 6095 nM (pChEMBL 5.210000038146973)
Descriptors: MW 359.39, ALogP 1.1, HBA 6, HBD 0, PSA 90.24, QED 0.45
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(N)=O
InChIKey: LKCRTNZJUZYGJR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 4.74, HBA 5, HBD 3, PSA 111.27, QED 0.34
Compound (SMILES): CSc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: RXTKEXGDJYGJHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.46, ALogP 4.68, HBA 5, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: RSABMOYFBOLDLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.39, ALogP 4.27, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: GMAAWWJMEUESCZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.58, ALogP 5.95, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C2=NCCN2)n1
InChIKey: XBHPJHHKIRTIQX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 550.64, ALogP 4.25, HBA 7, HBD 3, PSA 131.47, QED 0.29
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1[N+](=O)[O-]
InChIKey: QRVNPNWDGJMEQU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.55, ALogP 5.55, HBA 6, HBD 2, PSA 111.32, QED 0.21
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Cc4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: KZHVBXSDVWXBGY-BHDDXSALSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.52, ALogP 1.6, HBA 6, HBD 3, PSA 113.42, QED 0.53
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: ZZONCTBBLSRPDS-HYEGPKIMSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 531.99, ALogP 2.76, HBA 7, HBD 3, PSA 113.42, QED 0.47
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2Cl)c1NC(=O)NCCC(C)C
InChIKey: IIQUGOQXMPHKIF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 455, ALogP 6.15, HBA 4, HBD 2, PSA 68.18, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MMASVQLEESNGCJ-CNXFAXGCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity against PAR1 in human platelet rich plasma assessed as inhibition of tissue factor-induced platelet aggregation pre-incubated for 2 mins before Cacl2 and tissue factor addition by optical or impedance aggregometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 942.11, ALogP -0.31, HBA 9, HBD 13, PSA 379.29, QED 0.02
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccccc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)c(C)o1
InChIKey: RVGWILADGQAMJR-CHQNGUEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 715.9, ALogP 2.53, HBA 8, HBD 7, PSA 218.86, QED 0.06
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(Cl)cc2)CCCC1
InChIKey: WFPYGTHGMKRIFV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 413.01, ALogP 7.22, HBA 1, HBD 2, PSA 41.13, QED 0.52
Compound (SMILES): Cc1cc(C)n(CC(=O)n2nc(C)cc2C)n1
InChIKey: WGMHYIBILLAZIT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.29, ALogP 1.65, HBA 5, HBD 0, PSA 52.71, QED 0.79
Compound (SMILES): CNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: NDYWHACDLHAKHK-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 = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 425.34, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.73
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)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: ZTZOMFAFEBFYFI-YDGGDEROSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1259.46
Compound (SMILES): O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 244.32, ALogP 0.8, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): NC1CC2c3ccccc3C1c1ccccc12
InChIKey: URRYLKCWJQMOQX-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 221.3, ALogP 2.99, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: AYZRGGQVSAUKFY-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 = 261.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.36, ALogP -0.56, HBA 6, HBD 2, PSA 147.73, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCOc1cc(OC)cc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1
InChIKey: VOQWUHLWYBKWDA-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 589.74, ALogP 8.1, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2CO)c1NC(=O)NCCC(C)C
InChIKey: CWFFAKZHJQCEGB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 450.58, ALogP 4.99, HBA 5, HBD 3, PSA 88.41, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)CC1O
InChIKey: OFEZSBMBBKLLBJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1S(C)(=O)=O
InChIKey: GBCIONOYAJVPHI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 498.65, ALogP 5.04, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(C)c4Oc4c(C)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: LZKPGBMXNVQLGZ-PJGVWAEBSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 509.53, ALogP 2.37, HBA 7, HBD 3, PSA 122.65, QED 0.49
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: HVMNSDGRMOWMFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 346.41, ALogP 1.72, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): COC(=O)c1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c1
InChIKey: QUUOEEFGCRTLIU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.6, ALogP 6.35, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: DLTBCSWNYGSURL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.86, ALogP 2.24, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): CNc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: SFBSYUXHSUTLDP-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 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 407.35, ALogP 4.07, HBA 4, HBD 2, PSA 57.26, QED 0.76
Compound (SMILES): O=C([O-])CNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+].[Na+]
InChIKey: XLQPBPTUVIHQBM-MXMURPNGSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 433.4, ALogP -0.84, HBA 7, HBD 3, PSA 171.04, QED 0.38
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(=O)O
InChIKey: JQANFDBJZOIYMB-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCSC)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(N)=O
InChIKey: NOWZWSKKEBODGT-PEAOEFARSA-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 925.19, ALogP 0.83, HBA 12, HBD 10, PSA 292.62, QED 0.05
Compound (SMILES): CC1(CN)c2ccccc2Cc2ccccc21
InChIKey: MUKXLBPADGZYIK-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 223.32, ALogP 2.86, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(N)=O
InChIKey: PMUXTGHSDSKBOU-XVDCOPAKSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 711.82, ALogP -0.78, HBA 9, HBD 9, PSA 272.14, QED 0.09
Compound (SMILES): Nc1nccc2ccc(Oc3ccccc3NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: JUWFUGYOXYMLNK-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 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 510.58, ALogP 5.18, HBA 6, HBD 3, PSA 137.4, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: WJGKLIIOPLRQII-FMLHHIJUSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 933.06, ALogP 3.47, HBA 10, HBD 9, PSA 292.48, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: NTANVGUUHSOHEJ-BIVZVRRMSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 923.11, ALogP 4.69, HBA 9, HBD 7, PSA 255.01, QED 0.06
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)[C@H]1CCCN1C(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: INOHKQLXZLILIK-WRIWCUHFSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1030.18
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3cscc3C)c2)c1OC
InChIKey: HDVCPCSWBHZAIY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 603.76, ALogP 8.41, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1C
InChIKey: HXQFGAXHPKQTCN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 633.79, ALogP 7.65, HBA 8, HBD 0, PSA 90.16, QED 0.06
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1CS(=O)(=O)CCn1cnc(-c2ccccc2)c1C
InChIKey: YIBNOLRFMPRUIZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.65, ALogP 5.09, HBA 5, HBD 2, PSA 93.09, QED 0.37
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1SC
InChIKey: LUHUSNWDFNOBFO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.65, ALogP 6.36, HBA 5, HBD 2, PSA 68.18, QED 0.24
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3cc(Br)ccc3c2)n1
InChIKey: SMUYVXWNQRKMLM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.46, ALogP 5.66, HBA 5, HBD 2, PSA 107.08, QED 0.29
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2NS(C)(=O)=O)c1
InChIKey: AGYVFNSALNXVCC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 513.66, ALogP 5.01, HBA 6, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SWCCQPRTNNEVAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 396.41, ALogP 2.6, HBA 4, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2[N+](=O)[O-])c1
InChIKey: XSNYMICPEDEFKS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 465.55, ALogP 5.55, HBA 6, HBD 2, PSA 111.32, QED 0.21
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1
InChIKey: GAONWOIGVWFSKH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.56, ALogP 5.64, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1
InChIKey: AZKRMPPQKSAHAP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 554.53, ALogP 5.75, HBA 5, HBD 2, PSA 107.08, QED 0.27
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)Nc1ccc(O)cc1.[Na+]
InChIKey: MCJOFYQAVRNIBJ-KDNQESMTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 467.46, ALogP 1.3, HBA 7, HBD 3, PSA 153.97, QED 0.34
Compound (SMILES): NNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: JBTGWPKCCXHMKJ-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.38, ALogP -1.05, HBA 7, HBD 3, PSA 159.76, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccc(C)cc1C
InChIKey: MGWLQVMZFSQYRJ-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.68, ALogP 8.46, HBA 1, HBD 2, PSA 41.13, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1cc(C)ccc1C
InChIKey: XELVCKDILTYQQK-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.68, ALogP 8.46, HBA 1, HBD 2, PSA 41.13, QED 0.19
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(Cl)c4Oc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: OOMJWTYBJMNACZ-HOBQYKGVSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 550.37, ALogP 3.06, HBA 7, HBD 3, PSA 122.65, QED 0.45
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ACGLKDBLGXFWDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.39, ALogP 2.21, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CCCCCNC(=O)Nc1c(O)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: SQCKDWZAWDDFCX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 436.56, ALogP 5.34, HBA 5, HBD 3, PSA 88.41, QED 0.28
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N)cc2)CCCC1
InChIKey: LPATYTQUGBMLKS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.58, ALogP 6.15, HBA 2, HBD 3, PSA 67.15, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(N)c2)CCCC1
InChIKey: CXMGUSWNOXOLNT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.58, ALogP 6.15, HBA 2, HBD 3, PSA 67.15, QED 0.52
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cs1
InChIKey: PSDGNFVSAAVMHR-ORYMTKCHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 808.98, ALogP 1.43, HBA 10, HBD 9, PSA 269.04, QED 0.04
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(C)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: UQMKZWIHMVSMKL-YZLYHCBJSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.51, ALogP 2.06, HBA 7, HBD 3, PSA 122.65, QED 0.5
Compound (SMILES): CC(C)[C@H](N)C(=O)O
InChIKey: KZSNJWFQEVHDMF-BYPYZUCNSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 117.15, ALogP 0.05, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2C)c1
InChIKey: PDYURNPQMRFRDC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.58, ALogP 5.95, HBA 4, HBD 2, PSA 68.18, QED 0.37
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc([N+](=O)[O-])c2)CCCC1
InChIKey: JZKXWBCWCHRJQL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 423.56, ALogP 6.48, HBA 3, HBD 2, PSA 84.27, QED 0.39
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(C(F)(F)F)cc2)CCCC1
InChIKey: ASAHGMWBMFBXLP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 446.56, ALogP 7.59, HBA 1, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1ccc(C[n+]2ccsc2)cc1)OC
InChIKey: RSESBHMTNBYEQJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 583.77, ALogP 7.46, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccccc1OC
InChIKey: MYFINVLBDMDVJK-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.65, ALogP 7.85, HBA 2, HBD 2, PSA 50.36, QED 0.19
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(=O)O
InChIKey: HEFXXHNAGNQXSL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 5.34, HBA 5, HBD 3, PSA 105.48, QED 0.31
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(OC)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: AYDFTQWWBHUDKF-YZLYHCBJSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 511.51, ALogP 1.76, HBA 8, HBD 3, PSA 131.88, QED 0.46
Compound (SMILES): O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: KCXVZYZYPLLWCC-UHFFFAOYSA-N
Target: cAMP-specific 3',5'-cyclic phosphodiesterase 4B (SINGLE PROTEIN), Crotalus adamanteus
UniProt: J3SE37
Assay: Inhibition of Serpentes (snake) venom phosphodiesterase using bis(p-nitrophenyl)phosphate as substrate incubated for 30 min prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 292.24, ALogP -2.07, HBA 6, HBD 4, PSA 155.68, QED 0.33
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2N)CCCC1
InChIKey: IFESUOVPWVYTDW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.58, ALogP 6.15, HBA 2, HBD 3, PSA 67.15, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: RPVUZRVFPOWFML-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.56, ALogP 6.48, HBA 3, HBD 2, PSA 84.27, QED 0.39
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: NXSUCTUNEDZLOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.42, ALogP 1.24, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): O=C(O)CC1c2ccccc2-c2ccccc21
InChIKey: WFSMJMTYIMFHPV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 224.26, ALogP 3.27, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1
InChIKey: ZRRPYKKIKYRIIG-YDPTYEFTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 807.01, ALogP 2.11, HBA 9, HBD 8, PSA 248.81, QED 0.04
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(Cl)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: VXWJEXXHYHMXDZ-GPVCKEGOSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 515.93, ALogP 2.4, HBA 7, HBD 3, PSA 122.65, QED 0.48
Compound (SMILES): Oc1nc(O)c2cn[nH]c2n1
InChIKey: HXNFUBHNUDHIGC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 152.11, ALogP -0.24, HBA 5, HBD 3, PSA 94.92, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2csc(C)c2)c1)OC
InChIKey: IWESUVBSCLQSSW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 597.8, ALogP 7.77, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[N+](CC)(CC)CC)c2)c1OC
InChIKey: IFBZGDIZOGIISA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 605.8, ALogP 9.08, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccc(F)cc1F
InChIKey: JQQJCGDSQIBZSC-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 422.6, ALogP 8.12, HBA 1, HBD 2, PSA 41.13, QED 0.19
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)OCCN1Cc1ccccc1
InChIKey: ROOCUTOICRZTPC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against binding of [125I]Bolton-Hunter SP to tachykinin NK-1 receptor in human lymphoma IM9 cells.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.39, ALogP 3.14, HBA 2, HBD 1, PSA 45.33, QED 0.8
Compound (SMILES): Cc1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c(C)c1
InChIKey: AQVVAYORIURKLH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.61, ALogP 7.18, HBA 1, HBD 2, PSA 41.13, QED 0.52
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CS(C)(=O)=O
InChIKey: SZEDNMLLVAYOTG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.68, ALogP 5.18, HBA 6, HBD 2, PSA 102.32, QED 0.31
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2ccccc2)CC1
InChIKey: FJMUZIIYDOMGAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 314.39, ALogP 1.19, HBA 4, HBD 0, PSA 47.1, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CN2C(=O)C3CCCN3C2=O)CC1
InChIKey: KHJHWJODAPMNNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 344.42, ALogP 1.2, HBA 5, HBD 0, PSA 56.33, QED 0.77
Compound (SMILES): C[N+](C)(C)C
InChIKey: QEMXHQIAXOOASZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity at homopentameric Nicotinic acetylcholine receptor alpha-7 subtype using [3H]S-(-)-nicotine as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 74.15, ALogP 0.32, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): O=C1N(CCCCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1
InChIKey: WXSUPRFKEUWQEL-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibitory activity against Echovirus 9 using plaque reduction assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 435.96, ALogP 5.89, HBA 3, HBD 0, PSA 45.67, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2nc3ccc(Cl)cc3s2)n1
InChIKey: JTLHFYPDVWPLSD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 524.03, ALogP 5.01, HBA 7, HBD 2, PSA 119.97, QED 0.34
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: UNCFXAXRACPPRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 348.83, ALogP 1.85, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): CCN(c1nc(C)cc(N2CCOCC2)n1)c1ccc(C(C)C)cc1Br
InChIKey: DQSVEQFHEZHQRX-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.37, ALogP 4.67, HBA 5, HBD 0, PSA 41.49, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: FBAICNVMWKZDEU-QACNZCMZSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 909.08, ALogP 4.35, HBA 9, HBD 8, PSA 263.8, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)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: RLCXCXJUDBWKSH-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 965.21, ALogP 1.17, HBA 12, HBD 10, PSA 301.24, QED 0.05