lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(NCC[C@H](N)C(=O)N2CCCCC2)nc1
InChIKey: WGNWOSQRJCHYPW-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 287.37, ALogP 1.1, HBA 5, HBD 2, PSA 95.04, QED 0.85
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: DIAQQISRBBDJIM-DRSCAGMXSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using phosphorylase-a assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 910.08, ALogP 1.58, HBA 10, HBD 8, PSA 278.74, QED 0.12
Compound (SMILES): Clc1sc(Cl)c2c1CCCc1c[nH]nc1-2
InChIKey: IXLAADZPTLGXHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 259.16, ALogP 3.93, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): Cc1sc(C)c2c1CN(C)Cc1c[nH]nc1-2
InChIKey: VGSLAIBIKATZCK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.34, ALogP 2.7, HBA 3, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): COC(=O)/C=C/C(CNC(=O)Cc1ccc(O)c(OC)c1)Cc1ccccc1
InChIKey: NJUQNXVTRIPTAZ-PKNBQFBNSA-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 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 383.44, ALogP 2.65, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): N[C@@H](CCNC1CCCCC1)C(=O)N1CCCCC1
InChIKey: SJMLTPPPLDQUDO-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 267.42, ALogP 1.64, HBA 3, HBD 2, PSA 58.36, 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-RTNDPACDSA-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): Cc1cccnc1NCC(P(=O)(O)O)P(=O)(O)O
InChIKey: MEVVOZVAMXABEA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 988.6 nM (pChEMBL 6)
Descriptors: MW 296.16, ALogP 0.48, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: VQGZQBKAHKWBNQ-ZSTXGWIISA-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 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.51, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: FRGNNZYHLRTEQP-QZNJRLLKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter using [3H]citalopram as radioligand was determined
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 415.48, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@H](C(=O)O)CC[C@H]1C(=O)O
InChIKey: MMDIKOPVRPYPJW-FSDTYISRSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.62, ALogP 3.05, HBA 5, HBD 3, PSA 133.24, QED 0.37
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3C2=C/[N+](=N/C(=O)c3cccnc3)CC=C2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: BHZPEDRIFRPHFX-FQCJMOFRSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 631.71, ALogP 6.91, HBA 7, HBD 0, PSA 92.57, QED 0.16
Compound (SMILES): O=C(CC(O)C(=O)O)c1ccc(F)c(F)c1
InChIKey: UAZYGYLREYEEJU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 230.17, ALogP 0.98, HBA 3, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): O=C(CC(O)C(=O)O)c1cccc([N+](=O)[O-])c1
InChIKey: MFKHAHSCNOLEFR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 239.18, ALogP 0.61, HBA 5, HBD 2, PSA 117.74, QED 0.44
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: HDNBCXYCBKIQMU-CYBMUJFWSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 337.2, ALogP 4.51, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3C2=C/[N+](=N/C(N)=O)CC=C2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: PIDJRYZVLKJXSB-NQBZDRMJSA-O
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 569.64, ALogP 5.75, HBA 6, HBD 1, PSA 105.7, QED 0.25
Compound (SMILES): O=C(C[C@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: HDNBCXYCBKIQMU-ZDUSSCGKSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 337.2, ALogP 4.51, HBA 2, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1cc(CC(=O)OC/C(=C/COCc2ccccc2)COC(C)=O)ccc1O
InChIKey: WHHHPGQYADCPQJ-KEBDBYFISA-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 414.45, ALogP 3.19, HBA 7, HBD 1, PSA 91.29, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cscc2-c2ccc(F)cc2)cc1
InChIKey: APTPOHBDWBGOML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.42, ALogP 4.62, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): O=C1Nc2ccc(CN3C(=O)N(Cc4ccc5c(c4)C(=O)C(=O)N5)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc2C1=O
InChIKey: LPLTVUOIANCCLD-LQKJHIRSSA-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 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 644.68, ALogP 3.34, HBA 7, HBD 4, PSA 156.35, QED 0.21
Compound (SMILES): O=C1N(Cc2ccc3[nH]cnc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]cnc2c1
InChIKey: ZBEZQMBJHMGCQR-WZJLIZBTSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.7, ALogP 4.82, HBA 5, HBD 4, PSA 121.37, QED 0.2
Compound (SMILES): Nc1nc2ccc(CN3C(=O)N(Cc4ccc5nc(N)sc5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc2s1
InChIKey: WIBMLFVIVCTEOJ-CKROWEISSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 650.83, ALogP 5.45, HBA 9, HBD 4, PSA 141.83, QED 0.17
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)NCC(=O)O
InChIKey: WXYQJUWWDAJKPA-HTAXCLBBSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using phosphorylase-a assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 430.55, ALogP 2.72, HBA 4, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N=C=S)cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: JMJGIYCCSJPVKZ-IZBVHTJASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibitory activity of dopamine transporter using [3H]WIN-35428 as radioligand was determined
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 548.66, ALogP 6.44, HBA 6, HBD 0, PSA 51.13, QED 0.17
Compound (SMILES): NCCCC[C@H](NC(=O)CNC(=O)CCc1ccccc1)B(O)O
InChIKey: QXSOCAROVJYAPM-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested in vitro for inhibition of thrombin
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.21
Compound (SMILES): N[C@@H](CCNCc1cccc2ccccc12)C(=O)N1CCCCC1
InChIKey: ORWAZVJXPQTUCT-IBGZPJMESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 325.46, ALogP 2.66, HBA 3, HBD 2, PSA 58.36, QED 0.8
Compound (SMILES): N[C@@H](CCNCc1ccncc1)C(=O)N1CCCCC1
InChIKey: VMCLFUIUGJWEIO-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 276.38, ALogP 0.9, HBA 4, HBD 2, PSA 71.25, QED 0.76
Compound (SMILES): N[C@@H](CCNCc1cccc(Cl)c1)C(=O)N1CCCCC1
InChIKey: ADQJKWZAJIPGIT-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: BBNRLGQPSIXFHZ-UHFFFAOYSA-O
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 1706 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.15, ALogP -0.94, HBA 3, HBD 5, PSA 139.17, QED 0.36
Compound (SMILES): N[C@@H](CCNC1CCNCC1)C(=O)N1CCCCC1
InChIKey: BRQFVMYVGNEOPX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 268.4, ALogP 0.06, HBA 4, HBD 3, PSA 70.39, QED 0.66
Compound (SMILES): N[C@@H](CCNCC1CCCCC1)C(=O)N1CCCCC1
InChIKey: YGLZXZBTFHLHEI-HNNXBMFYSA-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 281.44, ALogP 1.89, HBA 3, HBD 2, PSA 58.36, QED 0.73
Compound (SMILES): N[C@@H](CCNCCCc1ccccc1)C(=O)N1CCCCC1
InChIKey: NAFOHCJZSMJMDC-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 303.45, ALogP 1.94, HBA 3, HBD 2, PSA 58.36, QED 0.72
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IFWHRSAJDUCTAY-VZZONMPASA-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 470.61, ALogP 3.6, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: KXBXDZYJMQUZDY-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 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 536.57, ALogP 5.62, HBA 6, HBD 0, PSA 81.91, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(Br)sc(Br)c2-c2ccc(F)cc2)cc1
InChIKey: FNFUHIDPKXGQAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.21, ALogP 6.15, HBA 3, HBD 0, PSA 34.14, QED 0.44
Compound (SMILES): COc1ccc(-c2cscc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MLWNUESLTIUJNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibitory activity against human Prostaglandin G/H synthase 2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.46, ALogP 4.49, HBA 4, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): COc1ccc(-c2cscc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: DDLFHUMKBIUTAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 3.88, HBA 4, HBD 1, PSA 69.39, QED 0.76
Compound (SMILES): CN(CC[C@H](N)C(=O)N1CCCCC1)Cc1ccc(Cl)cc1
InChIKey: URTZVTGXBHKFLU-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 323.87, ALogP 2.5, HBA 3, HBD 1, PSA 49.57, QED 0.87
Compound (SMILES): N[C@@H](CCN(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: RWWZKRMYWOFKHN-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 434.41, ALogP 4.73, HBA 3, HBD 1, PSA 49.57, QED 0.65
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1)Cc1ccccc1)C(=O)N1CCCCC1
InChIKey: TZEHYYIAYWKDLU-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 365.52, ALogP 3.42, HBA 3, HBD 1, PSA 49.57, QED 0.78
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+]([O-])c2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: OFLJSMFGGYPWAQ-MUUNZHRXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46002
Assay: Inhibition of platelet activating factor(PAF) by binding to PAF receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 526.59, ALogP 5.44, HBA 6, HBD 0, PSA 74.18, QED 0.18
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)NO
InChIKey: FQWUNUXAOHTLLG-ASDGIDEWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 577.68, ALogP 1.39, HBA 6, HBD 5, PSA 156.94, QED 0.16
Compound (SMILES): Cn1ncc2c1-c1ccccc1CCC2
InChIKey: NWLVBFBIXPQCES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards cloned human Dopamine receptor D2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.58, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): Nc1nc2cc(CN3C(=O)N(Cc4ccc5sc(N)nc5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)ccc2s1
InChIKey: WWTVKGXTVLVNMG-CKROWEISSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 650.83, ALogP 5.45, HBA 9, HBD 4, PSA 141.83, QED 0.17
Compound (SMILES): O=C1N(Cc2ccc3nc(S)oc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2nc(S)oc2c1
InChIKey: RKICKWYPQGDWQU-CKROWEISSA-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 652.8, ALogP 5.93, HBA 9, HBD 4, PSA 116.07, QED 0.15
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cc(O)c(O)cc2N1
InChIKey: CSJPCQXZZVBCHG-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.18, ALogP 3.5, HBA 3, HBD 4, PSA 85.35, QED 0.37
Compound (SMILES): COC(=O)[C@H]1CCCN1C(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(C)=O
InChIKey: RDLNLWFRLNSNIR-BIDBZBLASA-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 484.64, ALogP 3.69, HBA 5, HBD 1, PSA 84.94, QED 0.38
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-LFIKVBAHSA-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): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)C1CCCCC1)B(O)O
InChIKey: ANSWPKCJQAZJTJ-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for inhibition of thrombin.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 417.36
Compound (SMILES): CCc1cc(NCc2nc3ccccc3s2)c(O)nc1C
InChIKey: YYFIAMJITQWHCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 299.4, ALogP 3.88, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CCCN(CCC)C(=O)CCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: CEQBAMJVNWVQBR-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 417.38, ALogP 6.72, HBA 1, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nn[nH]n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: LFFPDSZQTVWQEP-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.43, ALogP 5.16, HBA 5, HBD 1, PSA 66.93, QED 0.49
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccc(Cl)cc12
InChIKey: PTGATLWXYMGNRM-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 471.06, ALogP 8.16, HBA 1, HBD 1, PSA 36.1, QED 0.25
Compound (SMILES): COc1cccc2c1c(Br)c(CNC(C)=O)n2Cc1ccccc1
InChIKey: NFGVKGDBPKKWGD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards melatonin receptor type 1A stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin (100 pM) as radioligand
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 387.28, ALogP 4.1, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccc(F)c4F)CC3)[C@@H]1CO2
InChIKey: HQDWMIAYEGTBSF-DAJVNYJUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity to the human alpha-2A adrenergic receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.56, ALogP 3.81, HBA 7, HBD 0, PSA 55.76, QED 0.58
Compound (SMILES): CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3C2=C[N+](=N)CC=C2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: JFUSSKXIVZITNH-MUUNZHRXSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.62, ALogP 6.25, HBA 6, HBD 1, PSA 74.1, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cscc2-c2ccc(F)cc2)cc1
InChIKey: QVNBSMZFDSBWNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 333.41, ALogP 3.87, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)csc2Br)cc1
InChIKey: LJHFFRGTFPFMNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): COc1cccc2c1NC(=O)Cc1c-2[nH]c2ccc(Br)cc12
InChIKey: IZRNPQQLTKFPRZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.21, ALogP 4.1, HBA 2, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(P(=O)(O)O)c(P(=O)(O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: WCMLXBUNHNAMNH-UIOOFZCWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against SH2 domain of human p60 Src tyrosine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 643.57, ALogP 1.7, HBA 5, HBD 6, PSA 193.57, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: VEAFPKIMCGYMFZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 334.46, ALogP 5.03, HBA 1, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): CCCCCCNC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: SVHWOYODYBUWLL-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 334.46, ALogP 5.07, HBA 1, HBD 2, PSA 44.89, QED 0.55
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GGNLGBYSSQXGBN-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 418.63, ALogP 7.37, HBA 1, HBD 1, PSA 36.1, QED 0.29
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N(CC(=O)O)CC(=O)O
InChIKey: HMYHKYDEYDZROK-DLWCCCOASA-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 488.58, ALogP 2.52, HBA 5, HBD 3, PSA 133.24, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: IFHZALGTLOWGGG-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 453.07, ALogP 8.02, HBA 1, HBD 1, PSA 36.1, QED 0.26
Compound (SMILES): O=C(O)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DPCXOOJTAKKWIC-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 247.08, ALogP 3.04, HBA 2, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): COC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: QWBKNCDBZDJXIY-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 277.1, ALogP 2.67, HBA 3, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): O=C(CC(Cl)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIKey: SWODLSPIHPXDOI-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KYN 3-OHase.
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 281.52, ALogP 3.26, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc(Cl)cc1
InChIKey: UHOAIESFARWLTF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: In vitro for histamine H1 receptor antagonist activity against histamine-induced contractions on isolated guinea pig ileum
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N/C(=N/C1CCCCC1)NCCCCc1c[nH]cn1
InChIKey: YDOXMYJHEPXGAG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor binding in guinea pig
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.51, ALogP 3.54, HBA 4, HBD 3, PSA 91.4, QED 0.41
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3n[nH]c(S)n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: QRWUPVKNUBTJJH-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.51, ALogP 6.05, HBA 5, HBD 2, PSA 54.04, QED 0.31
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ccco3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: IEYWODZRHHRXAA-GOTSBHOMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.45, ALogP 7.24, HBA 3, HBD 0, PSA 25.61, QED 0.35
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCC(F)CC1
InChIKey: LFKRQSSJAHOQJD-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 327.83, ALogP 2.11, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccc(O)c2N1
InChIKey: VPNVMVMFLHEGBV-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.18, ALogP 3.8, HBA 2, HBD 3, PSA 65.12, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N/C(=N/CC1CCCCC1)NCCCc1c[nH]cn1
InChIKey: LAFJVYMXQWYDEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor binding in guinea pig
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 363.51, ALogP 3.39, HBA 4, HBD 3, PSA 91.4, QED 0.41
Compound (SMILES): CCOC(=O)N/C(=N/CC1CCCCC1)NCCCc1c[nH]cn1
InChIKey: KCJHHQPEKNEXFB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor binding in guinea pig
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 335.45, ALogP 2.61, HBA 4, HBD 3, PSA 91.4, QED 0.41
Compound (SMILES): COc1cc(CC(=O)NCC(CCc2ccccc2)COC(C)=O)ccc1O
InChIKey: PBYMLPNEVUPKGK-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 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 385.46, ALogP 2.87, HBA 5, HBD 2, PSA 84.86, QED 0.61
Compound (SMILES): O=C1N(Cc2ccc3c(c2)NS(=O)(=O)N3)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2c(c1)NS(=O)(=O)N2
InChIKey: MNQGGSFJXYCBCH-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 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 690.8, ALogP 3.23, HBA 7, HBD 6, PSA 180.41, QED 0.16
Compound (SMILES): COc1cc(CC(=O)NC/C(=C/Cc2ccccc2)COC(C)=O)ccc1O
InChIKey: QPWNWAFINCAXBZ-OCKHKDLRSA-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 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 383.44, ALogP 2.79, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): COc1cc(CC(=O)NC/C(=C\Cc2ccccc2)COC(=O)C(C)(C)C)ccc1O
InChIKey: GAICIWMHZLQJKB-RGVLZGJSSA-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 425.53, ALogP 3.82, HBA 5, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): N[C@@H](CCNCc1cccs1)C(=O)N1CCCCC1
InChIKey: VUZNUKCZPSOACZ-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 281.43, ALogP 1.57, HBA 4, HBD 2, PSA 58.36, QED 0.78
Compound (SMILES): COc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)cc1
InChIKey: BKNKLTILZBHHJE-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 305.42, ALogP 1.51, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): COc1cccc(CNCC[C@H](N)C(=O)N2CCCCC2)c1
InChIKey: ODANGQJKSLOLEJ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human Dipeptidylpeptidase II (DPP II)
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 305.42, ALogP 1.51, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: IFWHRSAJDUCTAY-ANFUCANNSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 470.61, ALogP 3.6, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): N=C(NCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: YSGPDRJKNKNGKJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor binding in guinea pig
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 257.34, ALogP 1.31, HBA 2, HBD 4, PSA 76.59, QED 0.47
Compound (SMILES): CN(C)C(=O)n1cc(/C(=N/OC(=O)c2ccccc2S(=O)(=O)O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: DJPQYNAGDJQHLP-GLXKZASXSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 709.78, ALogP 6.82, HBA 10, HBD 1, PSA 136.09, QED 0.08
Compound (SMILES): CN(C)C(=O)n1cc(/C(=N/OC(=O)c2ccc(S(=O)(=O)[O-])cc2)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21.[Na+]
InChIKey: PNPMPLSZDGZAHK-CYTZHUPVSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 709.78, ALogP 6.82, HBA 10, HBD 1, PSA 136.09, QED 0.08
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NCC1CCCCC1
InChIKey: WMFPMYMVNGZFBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor binding in guinea pig
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 263.39, ALogP 2.04, HBA 2, HBD 4, PSA 76.59, QED 0.36
Compound (SMILES): N=C(NCCCCc1c[nH]cn1)NC1CCCCC1
InChIKey: UNJOYTKXNXWARP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor binding in guinea pig
Measurement: Ki = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 263.39, ALogP 2.18, HBA 2, HBD 4, PSA 76.59, QED 0.36
Compound (SMILES): CN(C)C(=O)O/N=C(\c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12
InChIKey: RINLTCGDXCRNQL-RLRULDPOSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 596.69, ALogP 6.42, HBA 8, HBD 0, PSA 84.96, QED 0.13
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccccc2)ccc1O
InChIKey: JQFAZOKQAAIIAK-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 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 413.51, ALogP 3.51, HBA 5, HBD 2, PSA 84.86, QED 0.61
Compound (SMILES): COc1cc(CC(=O)NCC(COC(C)=O)Cc2ccccc2)ccc1O
InChIKey: SDBDAJZONYAZGT-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 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 371.43, ALogP 2.48, HBA 5, HBD 2, PSA 84.86, QED 0.66
Compound (SMILES): COc1cc(CC(=O)NCC(CCc2ccccc2)COC(=O)C(C)(C)C)ccc1O
InChIKey: IEUFVHSHRGODGI-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 427.54, ALogP 3.9, HBA 5, HBD 2, PSA 84.86, QED 0.56
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: ARDZHBGLAMKFGJ-NHOQAQIYSA-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 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 356.29, ALogP 4.51, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](/C=C/C(C)=C/c1ccc(-c2ccccc2)cc1)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: AQMMABVSCIIRQI-NJFSSMHLSA-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 434.54, ALogP 4.04, HBA 3, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): O=C(N/C(=N/CC1CCCCC1)NCCCc1c[nH]cn1)OCc1ccccc1
InChIKey: DBPDVWIWXYNJKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor binding in guinea pig
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.52, ALogP 3.79, HBA 4, HBD 3, PSA 91.4, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N/C(=N\CCCc1c[nH]cn1)NCc1ccc(I)cc1
InChIKey: OUHCLHWTEJVGGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor binding in guinea pig
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.35, ALogP 3.62, HBA 4, HBD 3, PSA 91.4, QED 0.25
Compound (SMILES): CN(C)C(=O)n1cc(/C(=N/OCC(=O)O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: OANWISDOWIRAHD-WBRYKESUSA-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 583.65, ALogP 5.82, HBA 8, HBD 1, PSA 101.95, QED 0.19
Compound (SMILES): COc1ccc(CNCC[C@H](N)C(=O)N2CCCCC2)c(OC)c1
InChIKey: LDLSKWXXGOYYEN-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 335.45, ALogP 1.52, HBA 5, HBD 2, PSA 76.82, QED 0.7
Compound (SMILES): N#CN/C(=N/CC1CCCCC1)NCCCc1c[nH]cn1
InChIKey: BENZNUIXJBFMGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonistic activity for Histamine H3 receptor binding in guinea pig
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 288.4, ALogP 1.94, HBA 3, HBD 3, PSA 88.89, QED 0.25
Compound (SMILES): Nc1nc2cc(CN3C(=O)N(Cc4ccc5[nH]c(N)nc5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)ccc2[nH]1
InChIKey: QZDLGJQPZDKOHY-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 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 616.73, ALogP 3.99, HBA 7, HBD 6, PSA 173.41, QED 0.15
Compound (SMILES): O=C1N(Cc2ccc3nc(O)sc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2nc(O)sc2c1
InChIKey: YUSMVPTWXWYLHG-CKROWEISSA-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 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 652.8, ALogP 5.7, HBA 9, HBD 4, PSA 130.25, QED 0.17
Compound (SMILES): CN1C/C(=C\c2cccs2)C2=NN(c3ccccc3)C(c3cccs3)C2C1
InChIKey: CXSQILIHTWRLFQ-DTQAZKPQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate incubated for 1 min by absorbance based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.57, ALogP 5.37, HBA 5, HBD 0, PSA 18.84, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIKey: RVTOIQOTZUKDTE-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.33, ALogP 4.37, HBA 3, HBD 2, PSA 63.35, QED 0.7
Compound (SMILES): CSC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1
InChIKey: ZKQWCEXMWMUQBA-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 357.28, ALogP 5.55, HBA 2, HBD 1, PSA 28.15, QED 0.56
Compound (SMILES): CCc1cc(NCc2nc3cccc(C)c3o2)c(O)nc1C
InChIKey: HASDKQMKEXOVJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 297.36, ALogP 3.72, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): CCc1cc(NCc2nc3c(C)cccc3o2)c(O)nc1C
InChIKey: CSXPXSCMDHDMQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 297.36, ALogP 3.72, HBA 5, HBD 2, PSA 71.18, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](/C=C/C(C)=C/CCCc1ccccc1)[C@H](C)C(=O)N[C@H](C)C(=O)O
InChIKey: WXJZLGUUHYFSAT-XGKUTQISSA-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 400.52, ALogP 3.24, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: KXVBQIPWMNRLPC-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 368.91, ALogP 5.68, HBA 1, HBD 1, PSA 36.1, QED 0.57
Compound (SMILES): CN(C)C(=O)n1cc(/C(=N/O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21
InChIKey: DACOCEOSRMKXAC-UAUHELFYSA-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 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 525.61, ALogP 6.19, HBA 7, HBD 1, PSA 75.65, QED 0.17
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: QFEVQBUJEXGMJH-YPTYLKSTSA-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 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.34, ALogP 5.3, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: IYCQCLWRGXVAAB-CCMYNQISSA-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.36, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])c(I)c1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIKey: XTBRUNWGCDDJHS-SHCPHELZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibitory activity of dopamine transporter using [3H]WIN-35428 as radioligand was determined
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 585.27, ALogP 6.89, HBA 4, HBD 0, PSA 78.3, QED 0.12
Compound (SMILES): O=C1N(Cc2ccc3[nH]ccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ccc2c1
InChIKey: MNSFCTSAZUNJGV-NWJWHWDBSA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 584.72, ALogP 6.03, HBA 3, HBD 4, PSA 95.59, QED 0.18
Compound (SMILES): O=C1Cc2cc(CN3C(=O)N(Cc4ccc5c(c4)CC(=O)N5)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)ccc2N1
InChIKey: WKRXSHDQEAFLGC-VPZGHRDASA-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 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 616.72, ALogP 4.06, HBA 5, HBD 4, PSA 122.21, QED 0.24
Compound (SMILES): ONC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1
InChIKey: AGVIFWRZNWSNSR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.2, ALogP 4.16, HBA 3, HBD 3, PSA 60.41, QED 0.54
Compound (SMILES): COc1cc(CC(=O)NC/C(=C\Cc2ccccc2)COC(C)=O)ccc1O
InChIKey: QPWNWAFINCAXBZ-DJKKODMXSA-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 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 383.44, ALogP 2.79, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: XTZUPNNVXIMWAR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.52, ALogP 8.67, HBA 1, HBD 1, PSA 36.1, QED 0.24