lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccsc2)OC1c1cccnc1
InChIKey: MNZKTVZKROTVFA-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.45, ALogP 4.36, HBA 5, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): O=C1NS(=O)(=O)N(Cc2cccc(-c3ccccc3)c2)c2c1sc1ccccc21
InChIKey: RHQRDIAGDRKBPM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A expressed in Saccharomyces cerevisiae
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.51, ALogP 4.56, HBA 4, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): Nc1nc(O)c2[nH]c(Nc3cccnc3)nc2n1
InChIKey: AZRLNXMWWUPIGP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 243.23, ALogP 0.78, HBA 7, HBD 4, PSA 125.63, QED 0.52
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: FVPGRDMKNFHMAJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.16, ALogP 3.14, HBA 4, HBD 3, PSA 87.82, QED 0.68
Compound (SMILES): c1coc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)c1
InChIKey: DFFAOEIYJAUHBL-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 390.49, ALogP 3, HBA 6, HBD 2, PSA 74.91, QED 0.48
Compound (SMILES): Nc1nc(O)c2c(n1)CC(NCc1ccsc1)=N2
InChIKey: WILQGHUBMSXQHZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 261.31, ALogP 1.2, HBA 7, HBD 3, PSA 96.42, QED 0.75
Compound (SMILES): Nc1nc(O)c2c(n1)CC(Cc1ccccc1)=N2
InChIKey: DWYNGUFXKBGCLA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 240.27, ALogP 1.64, HBA 5, HBD 2, PSA 84.39, QED 0.84
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC(O)C4)cc3c2)nc1)N1CCOCC1
InChIKey: OPORWMPRRDKQPR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.5, ALogP 2.58, HBA 6, HBD 1, PSA 79.04, QED 0.68
Compound (SMILES): C=CCN[C@@H]1CCc2cccc(OC)c2[C@@H]1C(=O)OC
InChIKey: KPSNWTKMLGIJQK-IUODEOHRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 275.35, ALogP 2.04, HBA 4, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): C=CC[C@@H]1c2cccc(OC)c2CC[C@H]1NCCC
InChIKey: PGQOLAHSKSOQNB-GDBMZVCRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 259.39, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C=CC[C@H]1c2cccc(OC)c2CC[C@H]1NCCC
InChIKey: PGQOLAHSKSOQNB-GOEBONIOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 259.39, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@H]1CCC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](c2cccnc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O)c1cccnc1
InChIKey: KWIBDRKRSZCVLD-MPVHLSGASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1426.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)c1cccnc1)c1cccnc1
InChIKey: AHPAANSMMWNOOM-TXMVLUGGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1387.01
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccc(CO)cc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: LCLLKZZXTCXQCH-JIHXRDMZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
InChIKey: ZULJGOSFKWFVRX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.39, ALogP 0.84, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)cc1
InChIKey: IMUPQXOQMCAJLF-KONHRLNYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 584.78, ALogP 5.13, HBA 6, HBD 2, PSA 105.17, QED 0.3
Compound (SMILES): NC(=O)Cc1ccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)cc1
InChIKey: CEKMCURBOQYMIO-KWDMWAAPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.7, ALogP 5.11, HBA 5, HBD 2, PSA 102.09, QED 0.35
Compound (SMILES): NC(=O)Cc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: VAGHKWICACTLAS-VRGMRELOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 534.7, ALogP 5.11, HBA 5, HBD 2, PSA 102.09, QED 0.35
Compound (SMILES): c1cc2[nH]cc(CCN3CCC3)c2cc1-n1cnnc1
InChIKey: MMMSRWCPDWMLQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 267.34, ALogP 2, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccccc1
InChIKey: OEVLRZHPDAKFSL-RPBOFIJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.58, ALogP 3.6, HBA 5, HBD 3, PSA 115.81, QED 0.35
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: QTEIHMLBMPKKIZ-RPWUZVMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 487.56, ALogP 3.92, HBA 5, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): C=CC[C@@H]1c2c(cccc2OC)CC[C@H]1NCC1CC1
InChIKey: ZDGCYKNKBKUIBF-JKSUJKDBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 271.4, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): O=C([C@@H]1Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2CN1S(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2)CC1
InChIKey: QGDMJIQIKUHCMK-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 719.85, ALogP 5.02, HBA 9, HBD 0, PSA 130.08, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: UNPAATNKWLYEKL-PMACEKPBSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 414.56, ALogP 3.96, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): c1ccc(CO[C@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: ZIFAINJUDMIJOM-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.49, ALogP 3.58, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): CCN(CCC1CCN(Cc2ccccc2)CC1)/C(S)=N/Cc1ccccc1
InChIKey: GZVZQMHCYBAZBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 395.62, ALogP 5.1, HBA 2, HBD 1, PSA 18.84, QED 0.38
Compound (SMILES): COc1ccc(N/C(S)=N/CCC2CCN(CC3CCCCC3)CC2)cc1OC
InChIKey: LGJLDKOPFKVCJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.64, ALogP 5.08, HBA 4, HBD 2, PSA 46.09, QED 0.35
Compound (SMILES): N#Cc1cccc(NC(=S)NCCC2CCN(CC3CCCCC3)CC2)c1
InChIKey: DZGNYZGQBRGLGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 384.59, ALogP 4.53, HBA 3, HBD 2, PSA 51.09, QED 0.71
Compound (SMILES): S=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccncc1
InChIKey: GITAFWBOPFYZDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.52, ALogP 3.67, HBA 3, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: KCLYPNKWGQYJSE-UCXRAKIQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: NAYHGPCOIURHDG-ZEQRLZLVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 498.69, ALogP 5.16, HBA 5, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: CLDWFWQEHSJBDI-MOPGFXCFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.49, ALogP 2.03, HBA 5, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: FODNTXWSCLRRDZ-GOTSBHOMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 499.68, ALogP 4.55, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): c1ccc(COC[C@H]2CCCN2CCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1
InChIKey: HKFTVHZSGNUMDA-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 401.51, ALogP 3.97, HBA 5, HBD 1, PSA 58.97, QED 0.49
Compound (SMILES): CCCN/C(=N\CCC1CCN(Cc2ccccc2)CC1)Nc1ccccc1
InChIKey: RRTIINMIKBSCAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.56, ALogP 4.76, HBA 2, HBD 2, PSA 39.66, QED 0.51
Compound (SMILES): N=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccccc1
InChIKey: MSLKVFBRCUTEGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.48, ALogP 3.93, HBA 2, HBD 3, PSA 51.15, QED 0.55
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: RPBNYUHYVUUVSR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.55, ALogP 4.39, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Br)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HCFZUTSDEMKXQB-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 490.39, ALogP 5.54, HBA 5, HBD 1, PSA 77.88, QED 0.47
Compound (SMILES): CC(C)(Oc1ccccc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: PTUXZXRJIRNUSY-HYXAFXHYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 411.5, ALogP 4.78, HBA 5, HBD 1, PSA 77.88, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(F)cc1[N+](=O)[O-])C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: POJITNLXQREAAG-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.49, ALogP 4.83, HBA 7, HBD 1, PSA 121.02, QED 0.3
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1
InChIKey: STRFUFNUDIMYMO-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 419.53, ALogP 3.99, HBA 5, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1)N1CCOCC1
InChIKey: DCLOKKGTZFTADV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)ccc3o2)CC1
InChIKey: PWTQSKSCUUEZIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.56, ALogP 4.85, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): Cc1noc(Cc2ccc3[nH]cc([C@H]4C[C@H](N(C)C)C4)c3c2)n1
InChIKey: OLBCZDIVUFQNTI-HDJSIYSDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.4, ALogP 3.26, HBA 4, HBD 1, PSA 57.95, QED 0.8
Compound (SMILES): ON/C(=N\CCC1CCN(Cc2ccccc2)CC1)Nc1ccccc1
InChIKey: NIYYUQBWWHVFAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.74, HBA 3, HBD 3, PSA 59.89, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)cc1)N1CCOCC1
InChIKey: XTRCLTAVBBHIAR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 418.54, ALogP 4.6, HBA 4, HBD 0, PSA 45.92, QED 0.61
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: BQAYROGJKLQKEO-WOJBJXKFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: VGBBXLWOWUXXFE-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 470.52, ALogP 5, HBA 7, HBD 1, PSA 121.02, QED 0.29
Compound (SMILES): CC(=O)NC1C(NC(=O)C[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)OC(CO)C(O)C1O
InChIKey: AZBUIEHDNPTGAM-MQRAHMKUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 825.92, ALogP -0.76, HBA 10, HBD 10, PSA 260.31, QED 0.09
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: QOZSXRMOBARPHS-OYRHEFFESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.59, ALogP 5.38, HBA 4, HBD 0, PSA 45.92, QED 0.53
Compound (SMILES): CSc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)cc1
InChIKey: IXDVHMMYGBQKIG-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.59, ALogP 5.5, HBA 6, HBD 1, PSA 77.88, QED 0.37
Compound (SMILES): CC(C)(Oc1ccc(C#N)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HFMOTQLJYSDUDP-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.51, ALogP 4.65, HBA 6, HBD 1, PSA 101.67, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)cc1
InChIKey: OAJFPHGBJOCPCZ-SREVYHEPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.61, ALogP 6.08, HBA 5, HBD 1, PSA 77.88, QED 0.45
Compound (SMILES): COc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)cc1
InChIKey: NMPKWSGKXTTWBD-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 441.52, ALogP 4.79, HBA 6, HBD 1, PSA 87.11, QED 0.53
Compound (SMILES): S=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1ccccn1
InChIKey: YHTARKSWJCMIGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 354.52, ALogP 3.67, HBA 3, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCOCC4)cc3c2)nc1)N1CCOCC1
InChIKey: YKVQQYCLIBHWNP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.5, ALogP 2.84, HBA 6, HBD 0, PSA 68.04, QED 0.63
Compound (SMILES): O=C([C@@H]1Cc2ccc(S(=O)(=O)c3cccc4cnccc34)cc2CN1S(=O)(=O)c1cccc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: RVUDNVHQJVBQHW-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibitory concentration was evaluated against P2X purinoceptor 7
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 702.86, ALogP 5.69, HBA 7, HBD 0, PSA 107.96, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: APQOTCXUXCKVTP-BKJQLSFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In Vitro evaluation for the binding affinity in homogenates of rat brain at opioid receptor mu by displacing [3H]- DAMGO
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 673.86, ALogP 1.73, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C=CCN[C@H]1Cc2c(cccc2OC)C[C@@H]1CC=C
InChIKey: JQJNTCKLKLROLO-HOCLYGCPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 257.38, ALogP 3.13, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): NC(=O)c1ccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)cc1
InChIKey: UKRDXVRUKWOQIJ-DAJBAZATSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 520.67, ALogP 5.18, HBA 5, HBD 2, PSA 102.09, QED 0.37
Compound (SMILES): CNS(=O)(=O)Cc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: BWQZTHPHLITOOZ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 321.45, ALogP 1.85, HBA 3, HBD 2, PSA 65.2, QED 0.88
Compound (SMILES): Nc1nc(O)c2[nH]c(Cc3cccs3)nc2n1
InChIKey: QSCAOACNBNXUPQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 247.28, ALogP 1.29, HBA 6, HBD 3, PSA 100.71, QED 0.63
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3cccc(CO)c3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: OHSXSRXQRFBCGG-FOKREPOFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): CCOC(=O)C(C)(C)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: RYCDJJDDUKITLM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.45, ALogP 4.46, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccccc3CO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: KCLYPNKWGQYJSE-LYFCCYKMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): O=C(CN1c2c(sc3ccccc23)C(=O)NS1(=O)=O)c1ccc(-c2ccccc2)cc1
InChIKey: WBSCQMWXDKVNIY-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A expressed in Saccharomyces cerevisiae
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 4.25, HBA 5, HBD 1, PSA 83.55, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CN2c3c(sc4ccccc34)C(=O)NS2(=O)=O)cc1
InChIKey: WIZHHFGOAXQYGY-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A expressed in Saccharomyces cerevisiae
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 402.45, ALogP 2.59, HBA 6, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3cccc(CO)c3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: OHSXSRXQRFBCGG-JIHXRDMZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 507.67, ALogP 5.58, HBA 5, HBD 2, PSA 79.23, QED 0.37
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccco3)c2n1
InChIKey: YABIPPNOXRKWBX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 230.23, ALogP 1.43, HBA 5, HBD 3, PSA 100.96, QED 0.62
Compound (SMILES): c1ccc(COC[C@@H]2CCCN2CCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1
InChIKey: HKFTVHZSGNUMDA-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 401.51, ALogP 3.97, HBA 5, HBD 1, PSA 58.97, QED 0.49
Compound (SMILES): CCCN[C@@H]1CCc2cccc(OC)c2[C@@H]1CCC
InChIKey: JKCHWDFSGZEHGN-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 261.41, ALogP 3.89, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): C=CC[C@H]1c2c(cccc2OC)CC[C@H]1N(CCC)CCC
InChIKey: UHNVTKKSOVHIOE-QZTJIDSGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 301.47, ALogP 4.79, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): C=CCN[C@H]1Cc2c(cccc2OC)C[C@H]1CC=C
InChIKey: JQJNTCKLKLROLO-ZBFHGGJFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.13, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(COC3CC[C@H](N4CCCCCC4)[C@H]3OC/C=C\CCC(=O)O)cc2)c1
InChIKey: UWJOYAHCDWUKJF-PCOZEAMQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 570.75, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCCC4)cc3c2)nc1)N1CCOCC1
InChIKey: RRLCACGGDHPKNQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 405.5, ALogP 3.61, HBA 5, HBD 0, PSA 58.81, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCOCC4)cc3c2)cc1)N1CCOCC1
InChIKey: HUJKWBXBMZQQER-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.51, ALogP 3.45, HBA 5, HBD 0, PSA 55.15, QED 0.63
Compound (SMILES): Cc1ccccc1/N=C(\S)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: BIZCBKUJMQTBSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.56, ALogP 4.8, HBA 2, HBD 2, PSA 27.63, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CC=CCC4)cc3c2)cc1)N1CCOCC1
InChIKey: LPLQDVMVHQTAGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 416.52, ALogP 4.38, HBA 4, HBD 0, PSA 45.92, QED 0.58
Compound (SMILES): CCOC(=O)C(F)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ZZBBQJBAOMMPDJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.38, ALogP 3.77, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): FC(F)(F)c1cccc(N/C(S)=N/CCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: PXSDAMPAFZYPOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.53, ALogP 5.71, HBA 2, HBD 2, PSA 27.63, QED 0.36
Compound (SMILES): CCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: ZRFDPODCBFFQAS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.65, ALogP 7.56, HBA 3, HBD 1, PSA 55.4, QED 0.19
Compound (SMILES): CCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: RITIUQFNNXQMAY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.71, ALogP 8.34, HBA 3, HBD 1, PSA 55.4, QED 0.16
Compound (SMILES): Nc1nc(O)c2[nH]c(Cc3ccco3)nc2n1
InChIKey: QWMAETSCDIEUHQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 231.22, ALogP 0.82, HBA 6, HBD 3, PSA 113.85, QED 0.6
Compound (SMILES): Cc1ccsc1Cc1nc2[nH]c(N)nc(O)c-2n1
InChIKey: JFWJTYDTJFECLW-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 261.31, ALogP 1.55, HBA 6, HBD 3, PSA 100.71, QED 0.65
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(C(=O)NCc4ccccc4)cc32)C1
InChIKey: GCMJIDLORVWRLW-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 347.46, ALogP 3.91, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(Oc4ccccc4)c3)c2n1
InChIKey: SZLVNGWVKLCDQQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 332.36, ALogP 3.63, HBA 5, HBD 3, PSA 97.05, QED 0.53
Compound (SMILES): CC(C)(C)CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JPUOCTFOCMHXKV-KYJUHHDHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 588.81, ALogP 6.77, HBA 5, HBD 2, PSA 84.5, QED 0.22
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: BOROQFAWARDBDC-RPBOFIJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 580.66, ALogP 2.25, HBA 7, HBD 4, PSA 175.97, QED 0.24
Compound (SMILES): CN(C)[C@H]1C[C@H](c2c[nH]c3ccc(CC(=O)NCc4ccccc4)cc32)C1
InChIKey: HAELKXOQQMRYKK-WGSAOQKQSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.49, ALogP 3.83, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: JUERAJFRTWKSMU-GMSOGEEKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 570.75, ALogP 5.45, HBA 6, HBD 2, PSA 105.17, QED 0.31
Compound (SMILES): CC1CCCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: AWAROEZGWJEDHM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.56, ALogP 4.99, HBA 4, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(N/C(S)=N/CCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: GPTAOUMPWHLCJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 398.53, ALogP 4.59, HBA 4, HBD 2, PSA 70.77, QED 0.24
Compound (SMILES): CC(C)(Oc1ccccc1S(C)(=O)=O)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: KPGQJOKTAACSPX-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 489.59, ALogP 4.18, HBA 7, HBD 1, PSA 112.02, QED 0.49
Compound (SMILES): CC(=O)c1ccc(N/C(S)=N/CCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: BLLKWZPGRCKQTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.57, ALogP 4.89, HBA 3, HBD 2, PSA 44.7, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VXYAMYBUPLPKOZ-HEVIKAOCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 622.83, ALogP 7.05, HBA 5, HBD 2, PSA 84.5, QED 0.16
Compound (SMILES): O=C1C[C@H](CC(=O)N2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: SIIQXVYFUBJCSB-OYEOLZAXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 773.98, ALogP 3.65, HBA 6, HBD 5, PSA 155.74, QED 0.18
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: BTQUYNSSMOAITN-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.52, ALogP 5.33, HBA 4, HBD 1, PSA 68.65, QED 0.55
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccc(O)cc3)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: SQSKJSSIEMTRDR-DAJBAZATSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 493.64, ALogP 5.79, HBA 5, HBD 2, PSA 79.23, QED 0.39
Compound (SMILES): Nc1nc(O)c2c(n1)CC(c1cccnc1)=N2
InChIKey: WDULBUVDCUGXQU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 227.23, ALogP 0.84, HBA 6, HBD 2, PSA 97.28, QED 0.75
Compound (SMILES): CC(C)(Oc1ccccc1C#N)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: CZDKCNXUHKTAES-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 436.51, ALogP 4.65, HBA 6, HBD 1, PSA 101.67, QED 0.57
Compound (SMILES): NC1=NC(=O)C2NC=C(Cc3ccccc3)C2N1
InChIKey: KOYYLBYJCJEJKF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 242.28, ALogP -0.1, HBA 4, HBD 3, PSA 79.51, QED 0.68
Compound (SMILES): CC(C)(Oc1ccccc1[N+](=O)[O-])C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: BEIYGOMTQGIYEM-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 456.5, ALogP 4.69, HBA 7, HBD 1, PSA 121.02, QED 0.31
Compound (SMILES): O=C1NS(=O)(=O)N(Cc2ccccc2Cl)c2c1sc1ccccc21
InChIKey: XTUDCAGLXMAXTC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A expressed in Saccharomyces cerevisiae
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.86, ALogP 3.55, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): NC(=O)Nc1ccccc1-c1ccc(COC2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: XCXKTQPMCWBJCT-GAFDFGGTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.69, ALogP 5.57, HBA 5, HBD 3, PSA 114.12, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIKey: KKFOAZUULOEZGP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 591.92, ALogP 11.46, HBA 3, HBD 1, PSA 55.4, QED 0.08
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2)c(F)c1
InChIKey: HOPAKVCSWOPJNE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.52, ALogP 4.59, HBA 5, HBD 1, PSA 72.31, QED 0.35
Compound (SMILES): O=C1NS(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: ROGLPPVVAYRNNA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A expressed in Saccharomyces cerevisiae
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.22, ALogP 2.99, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@H]3CC(C/C(C)=N/O)C(=O)O3)O2)O1
InChIKey: VGRJBWBBIAPHRN-AKSIRVGPSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 637.94, ALogP 8.41, HBA 8, HBD 3, PSA 117.81, QED 0.03
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2C)cc1
InChIKey: KJCXLXDHBFOZQE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 457.56, ALogP 4.42, HBA 6, HBD 1, PSA 83.39, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2ccc3oc(CCN4CCC[C@H]4CO)cc3c2)cc1)N1CCOCC1
InChIKey: QPELKPGNVCYMRF-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 434.54, ALogP 3.57, HBA 5, HBD 1, PSA 66.15, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CC=CCC4)cc3c2)cc1
InChIKey: ZLCKROBKBCZLCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 328.42, ALogP 4.78, HBA 3, HBD 0, PSA 40.17, QED 0.65
Compound (SMILES): O=C1C[C@@H](CC(=O)N2CCC(N3CCCCC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: SIIQXVYFUBJCSB-MCRRQDFISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 773.98, ALogP 3.65, HBA 6, HBD 5, PSA 155.74, QED 0.18
Compound (SMILES): CN(C)CCNC(=O)C[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: SIRONJQYMZPSKY-JSSFSXDKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 693.85, ALogP 1.85, HBA 6, HBD 6, PSA 164.53, QED 0.14
Compound (SMILES): CC1CCCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: IHTBDEYRRPLDAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64