lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3C4CCC(CC4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: DDSLRSIEDFCEEP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.11, ALogP 7.66, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): CCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OC)c1
InChIKey: YUYHHCMCZVLAMB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.47, ALogP 3.86, HBA 5, HBD 0, PSA 68.31, QED 0.75
Compound (SMILES): O=C(CBr)N[C@@H]1OC(CO)C(O)C(O)C1O
InChIKey: FBDRYZFAXBPZEB-CWWBUFHZSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory binding constant against glycogen phosphorylase B
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 300.11, ALogP -2.7, HBA 6, HBD 5, PSA 119.25, QED 0.36
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc(C)c2C)=NC(C)=C(C(=O)Nc2ccccc2)C1c1ccccc1Cl
InChIKey: PHJLCZFCACXHBM-OWWNRXNESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 563.1, ALogP 6.44, HBA 7, HBD 2, PSA 97.97, QED 0.22
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc(C)c2C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIKey: ICIZSYQKIZGOJH-NOGAPMQYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 502.01, ALogP 4.97, HBA 8, HBD 1, PSA 95.17, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NC1CCCCC1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: BVBSTZCSKDVNIT-LOFFRUMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 727.95, ALogP 4.77, HBA 7, HBD 6, PSA 157.89, QED 0.11
Compound (SMILES): CN(CCn1cnc2c(N)ncnc21)CC(=O)NO
InChIKey: VCRGVHWFOOXXIF-UHFFFAOYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibition of recombinant human adenylate cyclase 5 expressed in HEK293 cells
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 265.28, ALogP -1.15, HBA 8, HBD 3, PSA 122.19, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJZJSTFJNWUUAH-YRCZKMHPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc3ncccc32)=NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ZSZDMOINAHGWFT-CCFHIKDMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 587.08, ALogP 5.76, HBA 9, HBD 2, PSA 123.75, QED 0.18
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc3ccncc32)=NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: NBGVSSQEBVOKBC-OWWNRXNESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 587.08, ALogP 5.76, HBA 9, HBD 2, PSA 123.75, QED 0.18
Compound (SMILES): COC(=O)/C=C/c1ccccc1-c1cccc(-c2cc(=O)cc(N3CCOCC3)s2)c1
InChIKey: UWOZLXCSAGSXNK-MDZDMXLPSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 433.53, ALogP 4.47, HBA 6, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CSCCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: WYWVSRVZNIIISU-BPGUCPLFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 478.64, ALogP 3.19, HBA 6, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)CN(C(CCSCc2ccccc2)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: BSGLIFPGYIIUAJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 587.72, ALogP 3.21, HBA 8, HBD 3, PSA 134.27, QED 0.14
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(O)c1
InChIKey: NPPXGMXBDKKFEF-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.49, ALogP 1.62, HBA 7, HBD 5, PSA 172.92, QED 0.26
Compound (SMILES): COc1cc2[nH]ccc2cc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: HDESVHGUWVZPSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.43, ALogP 3.13, HBA 3, HBD 1, PSA 48.57, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: VDEXCODLWRXIIG-GBESFXJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.59, ALogP 0.98, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: PTUDGEXQSRHGJV-PLXHNDKISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 765.95, ALogP 4.65, HBA 8, HBD 6, PSA 167.12, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCCc1ccccn1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: OOTZLTIZOQCLBU-NREVGYPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 750.94, ALogP 4.08, HBA 8, HBD 6, PSA 170.78, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCCc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: KWDFBFZCEVNAHE-WVBQXTTCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 788.99, ALogP 5.17, HBA 7, HBD 7, PSA 173.68, QED 0.06
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIKey: CSSQVOKOWWIUCX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 404.35, ALogP 2.04, HBA 6, HBD 2, PSA 101.45, QED 0.69
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc3cccnc32)=NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: KPOHMVLTKGKNBD-CCFHIKDMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 587.08, ALogP 5.76, HBA 9, HBD 2, PSA 123.75, QED 0.18
Compound (SMILES): CN(C)CCO
InChIKey: UEEJHVSXFDXPFK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BGY9
Assay: Inhibition of [3H]choline uptake at choline transporter 1 in mouse brain synaptosome
Measurement: Ki = 55718.57 nM (pChEMBL 4.25)
Descriptors: MW 89.14, ALogP -0.46, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): COc1cccc(-n2sc3ncccc3c2=O)c1
InChIKey: PJPDVAXQZXLJFP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of histone acetylase activity of human recombinant PCAF expressed in Escherichia coli using biotinylated oligopeptide sequences from histone H3 (1-21) substrate by In-vitro time-resolved fluorescence immunosorbent acetyltransferase assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.3, ALogP 2.46, HBA 5, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(=O)cc(N3CCOCC3)s2)cc1
InChIKey: MROJZDSJVHDFKF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 329.47, ALogP 3.91, HBA 4, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12
InChIKey: XOKJUSAYZUAMGJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 5585 nM (pChEMBL 5.25)
Descriptors: MW 291.27, ALogP -1.5, HBA 9, HBD 4, PSA 150.44, QED 0.52
Compound (SMILES): COc1cc(OC(C)c2ccccc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SEQLKNFXPQACMA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.57, ALogP 5.6, HBA 5, HBD 0, PSA 68.31, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C
InChIKey: GJKZXNKOLHVFQP-WVBQXTTCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 788.99, ALogP 5.17, HBA 7, HBD 7, PSA 173.68, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)OCc1nc2ccccc2[nH]1)C(C)C
InChIKey: BPZXJNIUZTXDRL-BMYMHALSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 776.94, ALogP 4.94, HBA 9, HBD 6, PSA 183.77, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1nc2ccccc2[nH]1)C(C)C
InChIKey: KTZPCIMYAAVDNE-BMYMHALSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 775.95, ALogP 4.52, HBA 8, HBD 7, PSA 186.57, QED 0.06
Compound (SMILES): COc1cc(CCCc2ccccc2)cc(OC)c1CC(C)N
InChIKey: BLTUEXQAJVYGCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C
InChIKey: XEUOUBOMTOILCG-LOFFRUMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 736.91, ALogP 4.04, HBA 8, HBD 6, PSA 170.78, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C)C(C)C
InChIKey: SHXKZMZCHBAQLN-ABANCFTRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 701.91, ALogP 4.24, HBA 7, HBD 6, PSA 157.89, QED 0.12
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: RVHCWJKGYFEJNB-KSVMHDQPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 674.84, ALogP 3.89, HBA 8, HBD 5, PSA 155.09, QED 0.13
Compound (SMILES): COc1cc(CC(C)N)cc(OC)c1Br
InChIKey: FAVLJTSHWBEOMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VGPOSISMHIBMGB-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA displacement.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.35, ALogP -1.14, HBA 10, HBD 4, PSA 128.79, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(=O)cc(N3CCOCC3)s2)cc1
InChIKey: XQTRMYUJFYVIMG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.38, ALogP 2.62, HBA 5, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)sc(N2CCOCC2)c1
InChIKey: WVAMXZOUPLIOOT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 307.8, ALogP 3.27, HBA 4, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): NCC1OCCc2cc(O)c(O)cc21
InChIKey: ICQJOAAZGCOTMT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Tested for binding affinity against beta-1 adrenergic receptor in rat brain using [3H]-CGP- 26505 as radioligand
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CC(C)NCC1OCCc2cc(O)c(O)cc21
InChIKey: CFNFHYLQNWHIIW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Tested for binding affinity against beta-1 adrenergic receptor in rat brain using [3H]-CGP- 26505 as radioligand
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 237.3, ALogP 1.71, HBA 4, HBD 3, PSA 61.72, QED 0.7
Compound (SMILES): CC(C)NCC1OCCc2c1ccc(O)c2O
InChIKey: MQBIFSRHBOTBBZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Tested for binding affinity against beta-1 adrenergic receptor in rat brain using [3H]-CGP- 26505 as radioligand
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 237.3, ALogP 1.71, HBA 4, HBD 3, PSA 61.72, QED 0.7
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1
InChIKey: QVJDQRGWHLSUHB-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 544.49, ALogP 2.94, HBA 6, HBD 4, PSA 152.69, QED 0.28
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c([N+](=O)[O-])c1
InChIKey: XODXQIXRGUGXOD-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 511.49, ALogP 2.21, HBA 8, HBD 4, PSA 195.83, QED 0.22
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c([N+](=O)[O-])c1
InChIKey: VDNGSHNJRHESEO-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.49, ALogP 1.83, HBA 8, HBD 4, PSA 195.83, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCN)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: NNIGRBMKHHHZSZ-ALKAVZJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 714.95, ALogP 3.35, HBA 7, HBD 7, PSA 174.68, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: ULCLWNYLBCRHKU-ABANCFTRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 701.91, ALogP 4.24, HBA 7, HBD 6, PSA 157.89, QED 0.12
Compound (SMILES): COc1cc(CC(C)N)cc(OC)c1CCCc1ccccc1
InChIKey: ATJLAXPLVFCXTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCCCN=[N+]=[N-])cc1OC2(C)C
InChIKey: NWUHIDITIWXYML-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.48, ALogP 6.03, HBA 3, HBD 1, PSA 78.22, QED 0.22
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1cn(C)c2ccccc12
InChIKey: UBTBHLFGNMLMCX-GPJZNVRBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 608.58, ALogP 5.24, HBA 4, HBD 2, PSA 83.44, QED 0.28
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)NC1(C(N)=O)CCCCC1)Cc1ccc(Cl)cc1
InChIKey: LFHWHZNDQKZPOH-CZQLGGELSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 603.99, ALogP 5.92, HBA 3, HBD 2, PSA 92.5, QED 0.29
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCC(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: KKLMRJSMWOEEFA-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 627.41, ALogP 5.7, HBA 4, HBD 2, PSA 81.75, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](O)C3)cc2)cc1
InChIKey: XZKDSZJJFHAYFJ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine 3 receptor
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.41, ALogP 3.06, HBA 4, HBD 1, PSA 56.49, QED 0.83
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4cccc(C(=O)O)c4)CC3)c2cc1OC
InChIKey: FHWIMRLSJGLGFL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.52, ALogP 3.08, HBA 7, HBD 2, PSA 100.38, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: SWRNCXLTVBBIMK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 635.77, ALogP 3.58, HBA 9, HBD 3, PSA 150.82, QED 0.1
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1C(F)(F)F
InChIKey: PKCVDMJTPNQZEX-WHJRKYDLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 539.99, ALogP 6.62, HBA 3, HBD 1, PSA 52.65, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1nc2ccccc2[nH]1)C(C)C)C(=O)NCc1ccccc1
InChIKey: BZKSWCPXTIIOKX-KMHPXQNHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 788.99, ALogP 4.43, HBA 7, HBD 7, PSA 180.58, QED 0.06
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)cc2)cc1
InChIKey: AGTYAPDOOSGWIN-ZTFYXODMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.11, ALogP 7.58, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)cc1
InChIKey: ATMHFQDWDFHUDF-TXLWKQMCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of [3H]Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 589.96, ALogP 5.4, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: LYFCQFCFMNYSKF-MNAHPMOWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1181.41
Compound (SMILES): N=C(N)NCCSSCCNC(=N)N
InChIKey: IRMTXMJNHRISQH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.37, ALogP -0.67, HBA 4, HBD 6, PSA 123.8, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCc1ccccc1
InChIKey: TVDFBDUUUUHTCI-IPCDWFNJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 750.9, ALogP 2.86, HBA 8, HBD 7, PSA 200.98, QED 0.07
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CCC(N)CC3)cc2)cc1
InChIKey: GRJGKRWJSKONHR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine 3 receptor
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.45, ALogP 3.42, HBA 4, HBD 1, PSA 62.28, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: OWXORKPNCHJYOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 402.48, ALogP 2.7, HBA 7, HBD 3, PSA 135.88, QED 0.58
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(CC4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1Cl
InChIKey: UFARQGNCEDRJRW-IBYOELKQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 520.46, ALogP 6.65, HBA 3, HBD 1, PSA 52.65, QED 0.42
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1CCc1ccccc1
InChIKey: WZUGJMKNNAADLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 299.41, ALogP 3.38, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1Cl
InChIKey: VQWKLAGSQRNMCB-WHJRKYDLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.43, ALogP 6.26, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: ZDLIRTGAWPEEKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 398.5, ALogP 3.91, HBA 5, HBD 0, PSA 51.24, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIKey: RAHWSYMHXYDXJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine 3 receptor
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.92, ALogP 4.55, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c3)cc2c(=O)[nH]1
InChIKey: ILPICMWMGICQAX-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 466.49, ALogP 2.22, HBA 6, HBD 4, PSA 152.69, QED 0.37
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c1
InChIKey: LUWVSZMWAFOPLY-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.52, ALogP 2.23, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)C(C)Oc2ccccc2)C(C)(C)C)cc1
InChIKey: UYTFQCOABXWRAU-UJKHZUCKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 834.03, ALogP 4.57, HBA 9, HBD 7, PSA 195.8, QED 0.06
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccc(O)cc2)C(C)(C)C)cc1
InChIKey: FAIIVIDGNVSFLA-HPPJSWTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 834.03, ALogP 4.44, HBA 9, HBD 8, PSA 206.8, QED 0.06
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1cc(Cl)c(Cl)s1
InChIKey: QNABWLPZWWNWJT-RIOIIYTLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 630.44, ALogP 6.12, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1
InChIKey: XZKDSZJJFHAYFJ-IBGZPJMESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine 3 receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.41, ALogP 3.06, HBA 4, HBD 1, PSA 56.49, QED 0.83
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N)cc(OCC3CCCCC3)n2)cc1
InChIKey: KVCWGWGQOGKCFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 341.42, ALogP 2.86, HBA 6, HBD 3, PSA 116.15, QED 0.74
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCNc3ccccc32)cc1
InChIKey: HZOABPDJUQEYFK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 385.47, ALogP 4.71, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CC(N)Cc1ccc(CCCc2ccccc2)cc1
InChIKey: OIVQZTSVUCKKLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 253.39, ALogP 3.75, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): Cc1cc(F)cc(C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(CC5)N4Cc4ccccc43)c(Cl)c2)c1
InChIKey: ZTTPWJKHMBAEQQ-LCRYKWFRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.03, ALogP 6.44, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: XCEVNDYZCVEEJT-LGISWJOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.09, ALogP 7.27, HBA 3, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)c(Cl)c2)cc1
InChIKey: GUDPRPCHKQSPGM-JIUSLJTMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 596.56, ALogP 8.23, HBA 3, HBD 1, PSA 52.65, QED 0.26
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: SDFJYGJKEXYVCG-RNGNQRBOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1136.41
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChIKey: LJVAJPDWBABPEJ-PNUFFHFMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 812.02, ALogP 4.93, HBA 14, HBD 1, PSA 171.85, QED 0.18
Compound (SMILES): COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)OC)SC2(C)C)C(C)(C)S1
InChIKey: OLBYKPSKFRRWFT-AVWWQOHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 770.98, ALogP 1.03, HBA 12, HBD 6, PSA 193.06, QED 0.11
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: YPQFZEWXZJFGOG-HTCODBRUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 783.03, ALogP 0.57, HBA 10, HBD 8, PSA 198.66, QED 0.11
Compound (SMILES): COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)OC)SC2(C)C)C(C)(C)S1
InChIKey: CMJNUODSZAGDEG-WBASAELKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 756.95, ALogP 0.64, HBA 12, HBD 6, PSA 193.06, QED 0.11
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCC(=O)N[C@@H]1CCCCNC1=O)Cc1ccc2ccccc2c1
InChIKey: BQQPFEHFEMWIFM-RUZDIDTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 608.58, ALogP 5.54, HBA 4, HBD 2, PSA 81.75, QED 0.26
Compound (SMILES): Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: CIZGWFQXJOABRH-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 514.51, ALogP 1.81, HBA 7, HBD 5, PSA 172.92, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: BLVVJSRDNWIWLI-NSVHCVEYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 773.98, ALogP 4.34, HBA 7, HBD 7, PSA 177.34, QED 0.06
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](N)C3)cc2)cc1
InChIKey: RRBSCZCNYAJFEJ-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine 3 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.42, ALogP 3.03, HBA 4, HBD 1, PSA 62.28, QED 0.83
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: QWIRSRRDSYVSEG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine 3 receptor
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 393.49, ALogP 3.77, HBA 5, HBD 0, PSA 65.8, QED 0.67
Compound (SMILES): CCCCCCCCN1CCCCC1
InChIKey: OQJRUUUFRQCENE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Inhibition of [3H]-choline brain uptake was determined by in situ brain perfusion studies in male rats
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 197.37, ALogP 3.83, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1CCCCc1ccccc1
InChIKey: WFHQKLDPRBJNSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 327.47, ALogP 4.16, HBA 3, HBD 1, PSA 44.48, QED 0.7
Compound (SMILES): COc1cc(CCCCc2ccccc2)c(OC)cc1CCN
InChIKey: SUAFIELOZLKXOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.72
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc2ccccc2c1
InChIKey: YHCHWIBLFNSJRN-ANFQMTPCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 605.58, ALogP 5.9, HBA 3, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1cc(Br)c(Br)s1
InChIKey: HHWCTCWUXQCOHR-RIOIIYTLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity for Tachykinin receptor 1 of bovine retinal membranes using [3H]Sar9-substance P as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 719.34, ALogP 6.34, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): CC1CCCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: JUQYDUYFGBPURU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 334.46, ALogP 4.87, HBA 3, HBD 0, PSA 36.26, QED 0.71
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)NCCNC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
InChIKey: URKNBPUJRVWCTQ-QTDZXXNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 692.86, ALogP 0.8, HBA 8, HBD 4, PSA 157.02, QED 0.2
Compound (SMILES): COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)C(C)(C)S1
InChIKey: NWLYQCATYRWKNH-JWXXOIAXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 724.91, ALogP 0.72, HBA 10, HBD 5, PSA 175.04, QED 0.11
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: RSEVSRUJHNNIBW-UWLABFHASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 907.18, ALogP 2.93, HBA 10, HBD 8, PSA 198.66, QED 0.06
Compound (SMILES): NCCc1ccc(CCCc2ccccc2)cc1
InChIKey: YMVIIWYVJUTVGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 239.36, ALogP 3.36, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)OC)SC1(C)C
InChIKey: JHFOAZUXVZONIT-YQQAZPJKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity towards HIV-1 protease
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 393.51, ALogP 0.83, HBA 6, HBD 3, PSA 96.53, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3cc(Cl)ccc32)cc1)c1ccccc1F
InChIKey: LXEZAVXXUFARKZ-WHJRKYDLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 489.98, ALogP 5.74, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIKey: RFDSGHNJJQPTLS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine H3 receptor
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.49, ALogP 3.77, HBA 5, HBD 0, PSA 65.8, QED 0.67
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)cc1
InChIKey: FVGXLFBTFMMMAF-LJHFUDNJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1064.3
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: FOKWCWLXPGZVGU-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.5, ALogP 2.61, HBA 6, HBD 4, PSA 152.69, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: ANUZDKWLVLGFCY-LOFFRUMASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory constant against HIV-1 protease
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 736.91, ALogP 4.04, HBA 8, HBD 6, PSA 170.78, QED 0.08
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccccc3[N+](=O)[O-])cc2)CC1
InChIKey: KNMJAZUTBMPTPA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at rat cortical Histamine 3 receptor
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.47, ALogP 3.8, HBA 6, HBD 0, PSA 85.15, QED 0.37
Compound (SMILES): Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: GXCWBNSHGLPSHO-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 500.48, ALogP 1.42, HBA 7, HBD 5, PSA 172.92, QED 0.26
Compound (SMILES): CCO/C(O)=C1\C(COCCn2c(C)nc3ccccc32)=NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ACOSGMPJKYRYTI-NHQGMKOOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibitory effect on PAF induced platelets aggregation in rabbit
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.09, ALogP 6.37, HBA 8, HBD 2, PSA 110.86, QED 0.17
Compound (SMILES): Nc1ncnc2c1ncn2CCCOCC(=O)NO
InChIKey: IEXUMNLSIREDAK-UHFFFAOYSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibition of recombinant human adenylate cyclase 5 expressed in HEK293 cells
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 266.26, ALogP -0.68, HBA 8, HBD 3, PSA 128.18, QED 0.36
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-HRAATJIYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from Glun2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccccc2)C[C@H]1C
InChIKey: WSNFPBCSELMSKA-DLBZAZTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.49, ALogP 3.91, HBA 3, HBD 1, PSA 48.57, QED 0.75
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC/C=C\I)N3C)cc1
InChIKey: JYVUVBBGJVSAKX-KMKOMSMNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 425.31, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CN1C2CCC1C(C(=O)OC/C=C\I)C(c1ccc(F)cc1)C2
InChIKey: DPMXOIFDTSTMKM-MBXJOHMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 356.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 429.27, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.54