lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNc1ccnc2cc(Cl)ccc12
InChIKey: OJGAAQMNLKYWSQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.8, ALogP 3.64, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): CNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: KGHZDRBKSVQHQS-KMDXXIMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compounds were tested for their concentration to inhibit the HIV-1 Protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 541.65, ALogP 1.54, HBA 6, HBD 5, PSA 163.09, QED 0.24
Compound (SMILES): CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XNLZVXPTFMKQCK-GMQQYTKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 583.73, ALogP 2.71, HBA 6, HBD 5, PSA 163.09, QED 0.18
Compound (SMILES): CCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XWEQBHNRDFTICX-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 569.7, ALogP 2.32, HBA 6, HBD 5, PSA 163.09, QED 0.21
Compound (SMILES): NCCNc1ccnc2cc(Cl)ccc12
InChIKey: XBDASFGJHWAFFE-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Binding affinity to His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by MST assay
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 221.69, ALogP 2.26, HBA 3, HBD 2, PSA 50.94, QED 0.84
Compound (SMILES): O=C(c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(CCCS(=O)(=O)[O-])c2cc(-c3ccc(F)cc3)ccc12.[K+]
InChIKey: JJDCKHIZNUBAAW-XXIQNXCHSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 561.66, ALogP 5.95, HBA 7, HBD 1, PSA 94.19, QED 0.19
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2cc(OCc3ccccc3)ccc21
InChIKey: OGYAIAYQTIZFBV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 522.63, ALogP 5.97, HBA 7, HBD 0, PSA 69.36, QED 0.26
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)NCc1cccnc1
InChIKey: FIHRIXHVRQLRST-HNNXBMFYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 2.13, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)NCc1ccccn1
InChIKey: XCXBJBRKZUKBHT-HNNXBMFYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 295.34, ALogP 2.13, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C1C[C@H](Cc2ccccc2)N1C(=O)NC1CCCCC1
InChIKey: DBXUQEWHZUKPMC-HNNXBMFYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 286.38, ALogP 2.87, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)CC(NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCC#N)C1CCCC1)C(=O)CCl
InChIKey: SGOLVTXDPRFQNJ-UHFFFAOYSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Compound was tested for inhibition of chymotrypsin-like protease of proteasome from postmortem human liver and brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 612.22, ALogP 4.14, HBA 7, HBD 4, PSA 192.61, QED 0.04
Compound (SMILES): COCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LFBQUZAMAXVHFV-GOTSBHOMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.57, ALogP 3.66, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): CCCn1c(=O)[nH]c2c(cnn2-c2cccc(Cl)c2)c1=N
InChIKey: MPQGFCSLKDXLFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory concentration against R[3H]-N6-PIA binding to adenosine A1 receptor in rat whole brain membrane
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 303.75, ALogP 2.06, HBA 5, HBD 2, PSA 79.46, QED 0.78
Compound (SMILES): CCn1c(=O)[nH]c2c(cnn2-c2cccc(Cl)c2)c1=N
InChIKey: NATPOYPWVOLFHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory concentration against R[3H]-N6-PIA binding to adenosine A1 receptor in rat whole brain membrane
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.73, ALogP 1.67, HBA 5, HBD 2, PSA 79.46, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: CDDCBQKBUFNWAE-NTBLAEGASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.61, ALogP 4.44, HBA 8, HBD 2, PSA 129.39, QED 0.14
Compound (SMILES): CN(C)CC(c1ccc(Br)cc1)C1(O)CCCCC1
InChIKey: JTDRMEWIAHOIGB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 326.28, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C=O
InChIKey: BLIZSWJUMPREPD-WUJWULDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 387.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 289.34, ALogP 1.3, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): O=C(O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: XIZWELOARFUPLO-ONEGZZNKSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 245.06, ALogP 2.82, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): O=C(c1ccn2c1CSC2c1cccnc1)c1c[nH]c2c(OCc3ccccc3)cccc12
InChIKey: PQROBSMDUDGELJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.55, ALogP 5.97, HBA 5, HBD 1, PSA 59.91, QED 0.32
Compound (SMILES): O=C(c1ccn2c1CSC2c1cccnc1)c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: MQJCHVNYZOBXKC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 451.55, ALogP 5.97, HBA 5, HBD 1, PSA 59.91, QED 0.32
Compound (SMILES): CCC(C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: LXJSHWJYJOFWTE-ZONZVIQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity against cathepsin K
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.56, ALogP 1.97, HBA 5, HBD 4, PSA 121.52, QED 0.4
Compound (SMILES): CCOC(=O)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIKey: BFCJALACKFNSEN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was tested for binding affinity against glycine site of NMDA receptor using [3H]glycine as a radioligand.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.34, ALogP 1.34, HBA 8, HBD 1, PSA 129.23, QED 0.3
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C[S+]([O-])c1ccc2ccccc2c1)NS(C)(=O)=O)C(=O)NC(C)(C)C
InChIKey: OXGKMNBMJKSNRS-FHAUPYODSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 658.89, ALogP 3.42, HBA 6, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc2ccccc2c1)NS(C)(=O)=O)C(=O)NC(C)(C)C
InChIKey: IWAJOTAOLYGYBV-FRXPANAUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 642.89, ALogP 4.4, HBA 6, HBD 4, PSA 127.84, QED 0.19
Compound (SMILES): COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: SMNQMEVQCDUWFV-CEUYOYMZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 632.75, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.11
Compound (SMILES): O=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(Br)cc(Br)c2)C(=O)N1
InChIKey: IGKZHEJCICMYIH-ULNSLHSMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 686.44, ALogP 6.45, HBA 5, HBD 3, PSA 104.73, QED 0.15
Compound (SMILES): COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: NUWGCPAPIJNAPL-AYQJTBPPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 588.7, ALogP 4.94, HBA 7, HBD 3, PSA 123.19, QED 0.18
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cccnc3)cc2)[C@H]1C(=O)NO
InChIKey: YTRMRJDVKQXSIU-INIZCTEOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.52, ALogP 2.26, HBA 7, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): COc1ccc(C(CN)C2(O)CCCCC2)cc1
InChIKey: SUQHIQRIIBKNOR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 249.35, ALogP 2.43, HBA 3, HBD 2, PSA 55.48, QED 0.86
Compound (SMILES): CN(C)CC(c1ccccc1)C1(O)CCCCC1
InChIKey: QOVGVRHIJYHFST-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 247.38, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1
InChIKey: GRQOJSITCKHWEP-HYBUGGRVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for alphaIIb-beta3 integrin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 518.55, ALogP 3.83, HBA 4, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): NC(=O)C1=C(c2ccc(Cl)cc2)c2ccccc2C1=O
InChIKey: WKDFVEBWKFYAFT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 283.71, ALogP 2.82, HBA 2, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): CC(=O)OC[n+]1cccc([C@H]2SCc3c(C(=O)c4cn(C(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)ccn32)c1.[Cl-]
InChIKey: NKIONDJYXPXFFL-JSSVAETHSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: The compound was evaluated for its binding affinity against PAF receptor in rabbit platelet
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 583.67, ALogP 5.61, HBA 7, HBD 0, PSA 77.42, QED 0.15
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FFBULMGRNCLAGN-ZYFHONAXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.44, ALogP 2.88, HBA 8, HBD 3, PSA 105.32, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccco3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SOQZQWGPTCHIQG-CNZTYRRKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 392.42, ALogP 3.07, HBA 8, HBD 3, PSA 105.57, QED 0.49
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: DRTQHJPVMGBUCF-XVFCMESISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.2, ALogP -2.85, HBA 7, HBD 4, PSA 124.78, QED 0.44
Compound (SMILES): Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12
InChIKey: YAUWOWGTLIYWRN-WOUKDFQISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 283.72, ALogP 1.03, HBA 6, HBD 2, PSA 80.4, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(=O)C(F)(F)F
InChIKey: HURRTIMYJDPUGL-GOVMIMJISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 762.91, ALogP 3.4, HBA 9, HBD 4, PSA 144.91, QED 0.14
Compound (SMILES): CC(C)CC(NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCC#N)C1CCCC1)B1OC(C)(C)C(C)(C)O1
InChIKey: YAMYHHLOVKJYKZ-UHFFFAOYSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Compound was tested for inhibition of chymotrypsin-like protease of proteasome from postmortem human liver and brain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 661.7
Compound (SMILES): CCNC(=O)C(=O)C(CC(C)C)NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCC#N)C1CCCC1
InChIKey: HBHOMGKZARQYBC-UHFFFAOYSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Compound was tested for inhibition of chymotrypsin-like protease of proteasome from postmortem human liver and brain
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 634.82, ALogP 3.03, HBA 8, HBD 5, PSA 221.71, QED 0.03
Compound (SMILES): COc1ccc(C(CN2CCCC2)C2(O)CCCCC2)cc1
InChIKey: NDYRKGXPDKOCHA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.45, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1ccc(Nc2ncnc3c2c(-c2ccco2)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1
InChIKey: RRNDMMCZFISQGE-XHLLGHLISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.44, ALogP 3.08, HBA 9, HBD 3, PSA 114.8, QED 0.45
Compound (SMILES): COc1ccc(-c2cn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c3ncnc(Nc4ccc(C#N)cc4)c23)cc1
InChIKey: IMZJOXYFDUDWHX-ALPMVPHJSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human adenosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.49, ALogP 3.36, HBA 9, HBD 3, PSA 125.45, QED 0.42
Compound (SMILES): CN1C=C([C@H]2SCc3c(C(=O)c4cn(C(=O)N(C)C)c5cc(-c6ccc(F)cc6)ccc45)ccn32)C=CC1.I
InChIKey: PJOVKXVILBNVNA-XXIQNXCHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding affinity for platelet activating factor receptor using [3H]PAF in rabbit platelet membranes
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.64, ALogP 6.14, HBA 6, HBD 0, PSA 50.48, QED 0.3
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1Cl)[C@H](O)C(C)(C)O2
InChIKey: HSNXWBWNKQWFON-ROUUACIJSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.28, ALogP 4.2, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)[C@H](O)C(C)(C)O2
InChIKey: KMBXNPJEKNKOQQ-ROUUACIJSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 373.84, ALogP 3.55, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)C1C(=O)N(C(=O)OC(C)(C)C)c2ccccc2-c2[nH]c3ccc(Br)cc3c21
InChIKey: KZGUEWREZGMORL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 527.42, ALogP 6.3, HBA 5, HBD 1, PSA 88.7, QED 0.3
Compound (SMILES): COc1cc(CC(=O)OCC(COC(C)=O)OCc2ccccc2)ccc1O
InChIKey: JIZXRLXDKKJGTI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards vanilloid receptor by [3H]RTX displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 388.42, ALogP 2.64, HBA 7, HBD 1, PSA 91.29, QED 0.63
Compound (SMILES): CN[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: HXNFGUJHXGRFAY-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 323.87, ALogP 2.42, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CN(C)CC(c1ccc(Br)cc1)C1(O)CCC1
InChIKey: DSKVMMITWNJLQU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 298.22, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35 radioligand for the dopamine transporter 428 DAT in rat brain
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1C[C@H](C(=O)O)C[C@H]1C(=O)O
InChIKey: MRISQXIQFOEPLQ-MCHVOXOFSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.62, ALogP 2.91, HBA 5, HBD 3, PSA 133.24, QED 0.37
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCC(F)C1
InChIKey: GYGFHVJFCNWUNT-LOACHALJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 327.83, ALogP 2.11, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: DEBMANAPOANQRD-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 638.77, ALogP 3.31, HBA 6, HBD 5, PSA 166.75, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: ZCYWJXRPVCVWED-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 617.75, ALogP 3.26, HBA 6, HBD 5, PSA 163.09, QED 0.19
Compound (SMILES): COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1OC
InChIKey: HKZHDTJNCBXYPY-ULNSLHSMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 618.73, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.17
Compound (SMILES): Cc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: GIGQELYOVAVUIF-NGDRWEMDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 542.68, ALogP 5.23, HBA 5, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cccc3ccccc23)C(=O)N1
InChIKey: KAJAADJOOYZIPJ-PKTNWEFCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 531.65, ALogP 3.94, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N)c(I)c1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MWVBAERYWZXHDE-ZVAACIFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 632.49, ALogP 5.89, HBA 5, HBD 1, PSA 64.79, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N)cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HBZMEXZNONCBEI-LWCGHFMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.59, ALogP 5.29, HBA 5, HBD 1, PSA 64.79, QED 0.33
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccsc1)[C@@H](O)C(C)(C)O2
InChIKey: WRTOKPSXGVEQHE-JKSUJKDBSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.42, ALogP 2.95, HBA 5, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1)[C@H](O)C(C)(C)O2
InChIKey: MKZLNLDWNBISMJ-ROUUACIJSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 373.84, ALogP 3.55, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@H](O)C(C)(C)O2
InChIKey: RCLXAPJEFHPYEG-ROUUACIJSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.38, ALogP 3.03, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: AYWKRESAZCSENH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.73, ALogP 4.87, HBA 7, HBD 1, PSA 100.04, QED 0.19
Compound (SMILES): CCN(CC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: JAQRBHPLECRUHQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 306.41, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.75
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(C)cc2)[nH]c2ccc(C)cc12
InChIKey: BQTZSYWEYWBRNP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 362.52, ALogP 5.64, HBA 1, HBD 1, PSA 36.1, QED 0.58
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCC(O)CC1
InChIKey: YFYGVKMNYFLDLZ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 325.84, ALogP 1.13, HBA 4, HBD 3, PSA 78.59, QED 0.69
Compound (SMILES): N[C@@H](CCNCCc1ccccc1)C(=O)N1CCCCC1
InChIKey: IBTAXYVNRCMERJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 289.42, ALogP 1.55, HBA 3, HBD 2, PSA 58.36, QED 0.75
Compound (SMILES): CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3NC12
InChIKey: AGMUUBYEBVEYGU-WHCXFUJUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 5654.5 nM (pChEMBL 5.25)
Descriptors: MW 323.4, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
InChIKey: KYYIDSXMWOZKMP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.38, ALogP 2.73, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1ccc(F)cc1)[C@H](O)C(C)(C)O2
InChIKey: RCLXAPJEFHPYEG-MSOLQXFVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 357.38, ALogP 3.03, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccsc1Cl)[C@@H](O)C(C)(C)O2
InChIKey: ZFINDMDDTBLULB-LSDHHAIUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.87, ALogP 3.61, HBA 5, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)C12
InChIKey: UUQLGETXWSEMFB-JKGBFCRXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 245.3 nM (pChEMBL 6.610000133514404)
Descriptors: MW 413.52, ALogP 5.24, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): N[C@@H](CCNCc1ccc2ccccc2c1)C(=O)N1CCCCC1
InChIKey: JKXFWQOIZVUOCW-IBGZPJMESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 325.46, ALogP 2.66, HBA 3, HBD 2, PSA 58.36, QED 0.8
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: XLFWHXZCZSUEDV-OXOOOYADSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 342.27, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOc1nsnc1C1=CCCN(C)C1
InChIKey: FVFYCQYZPZLAQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 225.32, ALogP 1.66, HBA 5, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CN(C)CC(c1ccc(Cl)cc1)C1(O)CCCCC1
InChIKey: HQVQWOHDTVRIMI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
InChIKey: OPDPMFSQSBDMAI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 261.41, ALogP 3.34, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: YGUVFPOGHIKVPP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 510.59, ALogP 6.2, HBA 6, HBD 0, PSA 60.13, QED 0.27
Compound (SMILES): CN(C)CC(c1ccc(C(F)(F)F)cc1)C1(O)CCCCCC1
InChIKey: DIJHWDLCXYFXRM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosomes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 329.41, ALogP 4.44, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C=O)C12
InChIKey: RNBMJTUDVDLVNT-IJHRGXPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 780.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.41, ALogP 3.19, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CC(=O)ON(c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: ZSODTYACKGCZAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51647
Assay: Inhibitory activity against yeast aldehyde dehydrogenase (AIDH)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 291.33, ALogP 2.36, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): O=C(c1ccn2c1CSC2c1cccnc1)c1c[nH]c2ccccc12
InChIKey: DEYKZUJGURSBKE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.43, ALogP 4.39, HBA 4, HBD 1, PSA 50.68, QED 0.56
Compound (SMILES): O=C(c1ccn2c1CSC2c1cccnc1)c1c[nH]c2cc(OCc3ccccc3)ccc12
InChIKey: SFVYOTPVGBKQCX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.55, ALogP 5.97, HBA 5, HBD 1, PSA 59.91, QED 0.32
Compound (SMILES): CCCN(CCC)C(=O)C(C)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: CQTJTDLYQNYNQU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.94, ALogP 6.24, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(Br)ccc2N1
InChIKey: CZOVMHCLKVCOEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In vitro inhibitory activity against cyclin-dependent kinase 1-cyclin B (Cyclin-Dependent Kinase) harvested from starfish oocytes.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.18, ALogP 5.11, HBA 1, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): CCCCCCN(CCCCCC)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: XCQPSLZWMGPTBR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.63, ALogP 7.98, HBA 1, HBD 1, PSA 19.03, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccccc21
InChIKey: QGSFFCHJZNUZRY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.54, ALogP 5.65, HBA 7, HBD 0, PSA 66.12, QED 0.38
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(Cl)cc21
InChIKey: KFUOJTXZZMYJNA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.95, ALogP 5.05, HBA 6, HBD 0, PSA 60.13, QED 0.41
Compound (SMILES): O=C1N(Cc2ccc3[nH]c(O)nc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]c(O)nc2c1
InChIKey: ANKPUTRMKJLGNT-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was evaluated against HIV protease
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 618.69, ALogP 4.23, HBA 7, HBD 6, PSA 161.83, QED 0.15
Compound (SMILES): NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: OBZJZDHRXBKKTJ-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 309.28, ALogP -2.28, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccccc21
InChIKey: OWHDUHNEPXQFOQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 416.51, ALogP 4.39, HBA 6, HBD 0, PSA 60.13, QED 0.46
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1cccc(Cl)c1)[C@H](O)C(C)(C)O2
InChIKey: MKZLNLDWNBISMJ-MSOLQXFVSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28565
Assay: Binding affinity to 5-hydroxytryptamine 1D receptor in the rat forebrain by [3H]- SB-204269 displacement.
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.84, ALogP 3.55, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(Sc3ccc(F)cc3)cc21
InChIKey: OVNCCUMKSZBYKL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 542.66, ALogP 6.68, HBA 7, HBD 0, PSA 60.13, QED 0.23
Compound (SMILES): CN(C)CC(c1cccc(Br)c1)C1(O)CCCCC1
InChIKey: GGTQWEXXJQVGJS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 326.28, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(C)CC(c1cccc(Cl)c1)C1(O)CCCCC1
InChIKey: ZUFCXVFSSJFSOT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1cccc(C(CN(C)C)C2(O)CCCCC2)c1
InChIKey: XLJMMCKWKGQCNY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 277.41, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCCC2)cc1
InChIKey: CHTCQPFHXXAFSG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.44, ALogP 3.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: MHWUWCDFTFBXNV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 253.37, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C
InChIKey: ZILOOGIOHVCEKS-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 604.75, ALogP 2.76, HBA 6, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIKey: RLEOZZSYFKNBQU-KKUQBAQOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 583.73, ALogP 2.71, HBA 6, HBD 5, PSA 163.09, QED 0.23
Compound (SMILES): CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C
InChIKey: ZILOOGIOHVCEKS-KCHLEUMXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 604.75, ALogP 2.76, HBA 6, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIKey: RLEOZZSYFKNBQU-GSDHBNRESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 583.73, ALogP 2.71, HBA 6, HBD 5, PSA 163.09, QED 0.23
Compound (SMILES): CCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: JJWIFEIHNQNTLK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 267.4, ALogP 2.83, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): O=C(c1ccn2c1CSC2c1cccnc1)c1c[nH]c2cccc(O)c12
InChIKey: NTMNVUZDWKQBGJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 361.43, ALogP 4.09, HBA 5, HBD 2, PSA 70.91, QED 0.54
Compound (SMILES): CS(=O)(=O)NO
InChIKey: YKSVNSKYIUPAKW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 111.12, ALogP -1.08, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(I)cc2)[nH]c2ccccc12
InChIKey: ZZZQIQZDYQQBQE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against mitochondrial DBI complex (peripheral benzodiazepine receptor) using primary cultures of glial cells
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 460.36, ALogP 5.63, HBA 1, HBD 1, PSA 36.1, QED 0.46
Compound (SMILES): N#Cc1cccc(CNCC[C@H](N)C(=O)N2CCCCC2)c1
InChIKey: XTANVPXNBZLDAP-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 300.41, ALogP 1.38, HBA 4, HBD 2, PSA 82.15, QED 0.78
Compound (SMILES): Oc1nc2ccccc2c2cc(-c3cccs3)nn12
InChIKey: IUPHGQVUJQDIKN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Activity at human adenosine A3 receptor transfected in CHO cells assessed as Cl-IB-MECA-inhibited cAMP accumulation by scintillation counting
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 267.31, ALogP 3.32, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1OC
InChIKey: JYTDHZGUZZGEPM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 307.43, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2cccc(OCc3ccccc3)c21
InChIKey: LAXBJPTYGAFOOO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 522.63, ALogP 5.97, HBA 7, HBD 0, PSA 69.36, QED 0.26
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CSC3c2cccnc2)c2ccc(OCc3ccccc3)cc21
InChIKey: KGHAMEQXMPDOJQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested in vitro for antagonistic activity to displace [3H]PAF from rabbit platelet membrane PAF receptors
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 522.63, ALogP 5.97, HBA 7, HBD 0, PSA 69.36, QED 0.26
Compound (SMILES): O=P(O)(O)C(O)(C1CCc2ccncc21)P(=O)(O)O
InChIKey: WBALRBOBYFLYPZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 629.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.15, ALogP 0.11, HBA 4, HBD 5, PSA 148.18, QED 0.49
Compound (SMILES): CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)C12
InChIKey: UUQLGETXWSEMFB-JUERFOTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 11223 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.52, ALogP 5.24, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2Cc1ccccc1
InChIKey: MFSFKJAYNZMHEN-VGAJERRHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 2847.5 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CCCCCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: XNHZKFQJIBIRBV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 295.45, ALogP 3.61, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSc1ccc(F)cc1)NS(C)(=O)=O
InChIKey: SLKMGYJMZOWGPU-NUHKNMDZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 676.92, ALogP 3.72, HBA 7, HBD 4, PSA 127.84, QED 0.24