lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4[nH]cnc34)c2c1
InChIKey: IJEMOGZEWHHTQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 352.41, ALogP 3.78, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccncc2)cc1
InChIKey: LAXIFXUCVNKYRQ-TZYHBYERSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 458.54, ALogP 4.13, HBA 7, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-NWVWQQAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: NOCFVGZKPITVEY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.98, ALogP 4.42, HBA 7, HBD 2, PSA 97.11, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CC(N)C(=O)CCCCCCCNc1cccc2c(N(C)C)cccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QLZLBYPWLFYVRD-CYLWYISESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity values determined by clotting inhibition assays
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1610.87
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COCCCCCC[N+](C)(C)C)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: LSZMDEQOJINKSS-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.78, ALogP 7.77, HBA 2, HBD 0, PSA 18.46, QED 0.13
Compound (SMILES): O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCc1ccc(F)cc1
InChIKey: CHDOYCYCRUYHFH-PKNBQFBNSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to human neutrophils
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.35, ALogP 6.5, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(F)cc1
InChIKey: ACPSEHAVKXKSLF-PKNBQFBNSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to human neutrophils
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 478.37, ALogP 6.54, HBA 4, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): COc1ccc(CCCCOc2ccc(CSc3ccccc3)nc2/C=C/C(=O)O)cc1
InChIKey: VLDLZNMMJZDXGG-BMRADRMJSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to human neutrophils
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 449.57, ALogP 5.88, HBA 5, HBD 1, PSA 68.65, QED 0.21
Compound (SMILES): CCC[C@H]1C=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: LQCNWPURKYJRJY-BAXVIPIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 441.74, ALogP 8.08, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): CC[C@H]1C=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: BFZBGOLMOZMRNW-KGNIKIJOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.72, ALogP 7.69, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): Nc1nc(NC2CCCCC2)nc(NC2Cc3ccccc3C2)n1
InChIKey: KEALMTAPYCEXPH-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.43, ALogP 2.78, HBA 6, HBD 3, PSA 88.75, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCCCNOC(=O)CC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: GMSUZERBOOFAFM-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 618.88, ALogP 7.34, HBA 7, HBD 1, PSA 98.05, QED 0.07
Compound (SMILES): Oc1ncc(Cc2cccc(OCCCF)c2)c(O)n1
InChIKey: SUWSPAPWGVKBJL-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 278.28, ALogP 2.22, HBA 5, HBD 2, PSA 75.47, QED 0.79
Compound (SMILES): C=CCOc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: FHGWTTHLLPRQKZ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 258.28, ALogP 2.04, HBA 5, HBD 2, PSA 75.47, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)O)cn3)nc2)cc1
InChIKey: UBYXPZXRXSCDOB-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase by chromatographic determination of [14C]-succinic acid on ion-exchange minicolumna
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 363.37, ALogP 3.49, HBA 5, HBD 2, PSA 101.41, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1
InChIKey: KVQMUHHSWICEIH-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase by chromatographic determination of [14C]-succinic acid on ion-exchange minicolumna
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 244.21, ALogP 1.54, HBA 4, HBD 2, PSA 100.38, QED 0.85
Compound (SMILES): c1ccc2c(CCCNCCOc3cccc4[nH]cnc34)c[nH]c2c1
InChIKey: KDBNOLRCLHHEBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 334.42, ALogP 3.65, HBA 3, HBD 3, PSA 65.73, QED 0.43
Compound (SMILES): Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: REHCIQBRDJQQIG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 386.44, ALogP 4.37, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: DUTGEQMBAUMVEL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCC1COC(COCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: XDVLSSHGCNXTQX-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 438.74, ALogP 7.33, HBA 3, HBD 0, PSA 22.34, QED 0.16
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3CCCC4)c2c1
InChIKey: WEVQBZNODPTEIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 366.48, ALogP 4.79, HBA 2, HBD 2, PSA 37.05, QED 0.56
Compound (SMILES): COc1ccc(CCCCOc2ccc(CSc3c(Cl)cccc3Cl)nc2/C=C/C(=O)O)cc1
InChIKey: CNCBHMFRNJAUKC-FYWRMAATSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to human neutrophils
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 518.46, ALogP 7.19, HBA 5, HBD 1, PSA 68.65, QED 0.16
Compound (SMILES): CC(=O)N(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PVDWMIZKHNFLPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 336.48, ALogP 4.34, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CC=C4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: MQJFLUWTYLLCEZ-WXCGXNTQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 399.66, ALogP 7.05, HBA 1, HBD 0, PSA 20.31, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[Cl-]
InChIKey: WYFJDKYIKYYWMN-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 561.83, ALogP 7.38, HBA 5, HBD 0, PSA 68.95, QED 0.11
Compound (SMILES): CC(C)Oc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: DIMYXXIOIWXKSG-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 260.29, ALogP 2.27, HBA 5, HBD 2, PSA 75.47, QED 0.88
Compound (SMILES): CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCCC/N=C(/S)NC)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FSGCSGPTSJSHHI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 768.08, ALogP 7, HBA 5, HBD 6, PSA 131.92, QED 0.02
Compound (SMILES): CN/C(S)=N\CCCCC(NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)NC(CC(C)C)C(O)CC(=O)N(C)OC
InChIKey: LCCDMIBJLDPSSR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 742, ALogP 5.86, HBA 6, HBD 5, PSA 132.36, QED 0.03
Compound (SMILES): CON(C)C(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: UWBGLUNBUMFOSR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin monkey plasma
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 677.85, ALogP 5.15, HBA 6, HBD 4, PSA 136.65, QED 0.11
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cn2)nc1
InChIKey: BMMUDTVXEBTQCE-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase by chromatographic determination of [14C]-succinic acid on ion-exchange minicolumna
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.56, ALogP 2.38, HBA 8, HBD 2, PSA 152.26, QED 0.38
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccccc34)c1)OCCC2
InChIKey: ISBIUGFQLVFPNK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.63
Compound (SMILES): CCCOc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: DCOWRPQOIGKDAP-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 260.29, ALogP 2.27, HBA 5, HBD 2, PSA 75.47, QED 0.86
Compound (SMILES): CCOc1cccc(Cc2cnc(O)nc2O)c1
InChIKey: FEOVMWQPLBPEKO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 246.27, ALogP 1.88, HBA 5, HBD 2, PSA 75.47, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: LCKYRQRGZIOXSQ-YUFRUUSSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity values determined by clotting inhibition assays
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1329.42
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccccn2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccccn2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: KBBBMHGFCVYISD-CXPJILFNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 768.91, ALogP 2.78, HBA 10, HBD 6, PSA 201.1, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1OCC(COCCCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: IBRCDBRKVDIYQB-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 526.85, ALogP 7.85, HBA 5, HBD 0, PSA 40.8, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1OCC(COCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: ZPDBSFBTJJGOTK-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 498.79, ALogP 7.07, HBA 5, HBD 0, PSA 40.8, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: KSQXQZSXFVSNRX-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 552.89, ALogP 8.92, HBA 5, HBD 0, PSA 48.64, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COC(=O)CCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: DNMVUKNNXPZRJO-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 524.83, ALogP 8.14, HBA 5, HBD 0, PSA 48.64, QED 0.08
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: BOHAIUZINOMMEV-OYEZVYLDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 766.94, ALogP 3.99, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCC2
InChIKey: NTASJIHWLYXQFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2ccccn2)CCN1Cc1nc2ccccc2[nH]1
InChIKey: NFCYVMDRDOBUCA-CQSZACIVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 307.4, ALogP 2.67, HBA 4, HBD 1, PSA 48.05, QED 0.81
Compound (SMILES): C[C@H]1CN(c2ccccn2)CCN1Cc1nc2ccccc2[nH]1
InChIKey: NFCYVMDRDOBUCA-AWEZNQCLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 307.4, ALogP 2.67, HBA 4, HBD 1, PSA 48.05, QED 0.81
Compound (SMILES): CCCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIKey: DXUZJGHBPUXUEL-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 334.37, ALogP 0.88, HBA 6, HBD 2, PSA 93.55, QED 0.66
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1ccc(-c2ccccc2)cc1)c1ccc(C#N)cc1
InChIKey: CBDOEMKELXJEST-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 6.54, HBA 5, HBD 0, PSA 74.63, QED 0.25
Compound (SMILES): Oc1ncc(Cc2ccc3c(c2)OCO3)c(O)n1
InChIKey: XXHWOENZMHTWGE-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 246.22, ALogP 1.21, HBA 6, HBD 2, PSA 84.7, QED 0.83
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1C#Cc1cccc(O)c1)c1ccc(C#N)cc1
InChIKey: RFDWGJYINANKTJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminal of human K-Ras.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.49, ALogP 4.58, HBA 6, HBD 1, PSA 94.86, QED 0.45
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1ccc(-c2ccccn2)nc1
InChIKey: NWPZFVPRMXCHOG-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase by chromatographic determination of [14C]-succinic acid on ion-exchange minicolumna
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 339.38, ALogP 2.26, HBA 5, HBD 1, PSA 89.02, QED 0.79
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2c(c1)OCCO2
InChIKey: ALJJNAMKZDVVQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 388.41, ALogP 3.82, HBA 4, HBD 2, PSA 55.51, QED 0.58
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCCO4)c2c1
InChIKey: KHNYULBQTPNFTQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 370.42, ALogP 3.68, HBA 4, HBD 2, PSA 55.51, QED 0.59
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCC2
InChIKey: VRHDCZABKKGHEU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 358.39, ALogP 3.59, HBA 3, HBD 2, PSA 46.28, QED 0.63
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2occc2c1
InChIKey: XWCDDZAVVYXKCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 370.4, ALogP 4.79, HBA 3, HBD 2, PSA 50.19, QED 0.44
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4ncccc34)c2c1
InChIKey: FKQLIZKVHZDRRD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 363.44, ALogP 4.46, HBA 3, HBD 2, PSA 49.94, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCCC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: JMYBLXGKDCZIKQ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 545.83, ALogP 8.15, HBA 4, HBD 0, PSA 59.72, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: GJIZZCMLWHKNDZ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 561.83, ALogP 7.52, HBA 5, HBD 0, PSA 68.95, QED 0.11
Compound (SMILES): Brc1cnc(N2CCNCC2)c2ncc(Br)n12
InChIKey: CEJIGBDVFFLFEB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 361.04, ALogP 1.66, HBA 5, HBD 1, PSA 45.46, QED 0.84
Compound (SMILES): COc1cc2[nH]cc(CCNC(C)=O)c2cc1OC
InChIKey: WRYUMPMURJHKNE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 262.31, ALogP 1.86, HBA 3, HBD 2, PSA 63.35, QED 0.86
Compound (SMILES): O=C1NC(C(=O)NCCOCCO)CCCCCCC1CS
InChIKey: JAXVREZKFXVHGO-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 332.47, ALogP 0.5, HBA 5, HBD 4, PSA 87.66, QED 0.4
Compound (SMILES): Fc1ccc2[nH]cc(CCNCCOc3cccc4c3OCCO4)c2c1
InChIKey: VDDABROBOWDPAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 356.4, ALogP 3.29, HBA 4, HBD 2, PSA 55.51, QED 0.64
Compound (SMILES): c1ccc2c(CCCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1
InChIKey: UIXPCYZWBFDFKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 347.46, ALogP 4.64, HBA 2, HBD 3, PSA 52.84, QED 0.39
Compound (SMILES): Oc1ccccc1/C=C/c1ccc2ccccc2n1
InChIKey: NXNDEWNGCMCWMA-ZRDIBKRKSA-N
Target: Endothelin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DPD6
Assay: Reduction of recombinant ECE2 activity measured by McaBk2 fluorescent substrate hydrolysis
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: ZIZCWUNKNLIXMX-WEVVVXLNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Oc1ncc(Cc2cccc(OCc3ccccc3)c2)c(O)n1
InChIKey: ZJQDPXONNQFKKC-UHFFFAOYSA-N
Target: Dihydropyrimidine dehydrogenase [NADP(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: Q12882
Assay: Inhibitory activity against dihydropyrimidine dehydrogenase (DPD)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 308.34, ALogP 3.06, HBA 5, HBD 2, PSA 75.47, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCNOC(=O)CC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[Cl-]
InChIKey: OHWPIFIUSRUUJR-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 590.83, ALogP 6.41, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC(C(=O)O)CC2)n1
InChIKey: UAOUYPBTYZHZQK-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 1.33, HBA 7, HBD 3, PSA 117.26, QED 0.75
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)n1
InChIKey: ZLGMLXUNZJUGAG-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.62, ALogP 3.09, HBA 7, HBD 4, PSA 124.85, QED 0.31
Compound (SMILES): C[C@]12CC[C@@H]3c4cccc(=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: KBHYJVMVBMSDCH-GFEQUFNTSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 284.4, ALogP 3.26, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC1CN=C2C(N3CCNCC3)=NC=CN21.O=C(O)C/C=C\CC(=O)O
InChIKey: DDLRSDUTHPWRGU-BTJKTKAUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.42
Compound (SMILES): O=C1NC(C(=O)N2CCC[C@H]2C(=O)O)CCCCCCC1CS
InChIKey: KVNNHDNMBPNJRB-BPCQOVAHSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of NEP 24.11 from rat kidney
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.46, ALogP 1.45, HBA 4, HBD 3, PSA 86.71, QED 0.68
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(CCc2ccccc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: WSIGESKMDUMSIL-LVFDAWRISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease expressed in Escherichia coli
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 823.04, ALogP 4.22, HBA 8, HBD 6, PSA 175.32, QED 0.06
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(-c2ccsc2)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2ccsc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: AJZAPEZJWWQJHC-UWNKZCSISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 778.99, ALogP 4.11, HBA 10, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(Br)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(Br)cc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: FFUDEABEDNGPMU-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 772.53, ALogP 2.18, HBA 8, HBD 6, PSA 175.32, QED 0.14
Compound (SMILES): Oc1ncc(Cc2cccc(OCCCC(F)(F)F)c2)c(O)n1
InChIKey: NCTCMHSWZNKCME-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 328.29, ALogP 3.2, HBA 5, HBD 2, PSA 75.47, QED 0.8
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IYWLZQLIFMUDCK-MZBJOSPHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.05, ALogP 4.25, HBA 7, HBD 1, PSA 119.22, QED 0.35
Compound (SMILES): Brc1cnc(N2CCNCC2)c2nccn12
InChIKey: SOIWQJOBNCOQPP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 282.15, ALogP 0.9, HBA 5, HBD 1, PSA 45.46, QED 0.84
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: FSFVECJWHSGENK-MZBJOSPHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 535.59, ALogP 4.23, HBA 5, HBD 1, PSA 108.82, QED 0.43
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC(CO)CC2)n1
InChIKey: PJQIKLCVEQIEIM-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.43, ALogP 1.24, HBA 7, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CN1CCN(c2ncc(Br)n3ccnc23)CC1
InChIKey: GGMJIGKSISOICZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 296.17, ALogP 1.24, HBA 5, HBD 0, PSA 36.67, QED 0.79
Compound (SMILES): Nc1nc(NC2CCc3ccccc32)nc(N2CCCCC2)n1
InChIKey: PLNVWRIZQLUUQA-UHFFFAOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 310.41, ALogP 2.54, HBA 6, HBD 2, PSA 79.96, QED 0.91
Compound (SMILES): C[C@@H](Nc1nc(N)nc(N2CCCCC2)n1)c1ccccc1
InChIKey: VVCZWONMBSHPOA-GFCCVEGCSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibitory activity against ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 2.62, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): COc1ccc2[nH]c(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: MUQOTEHRXIKHKR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in African green monkey COS7 cells
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 322.41, ALogP 3.45, HBA 2, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: VWCCHJFFYCGXFL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C=Nc2c(N)ncnc21
InChIKey: IWVUOUJJDOENEH-CJGXVHQKSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Tested for binding affinity against calf intestinal Adenosine Deaminase (ADA)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 293.37, ALogP 2.26, HBA 6, HBD 2, PSA 107.45, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: DHCGCWNKLPPOPH-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 533.77, ALogP 6.6, HBA 5, HBD 0, PSA 68.95, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCCCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: LRHOFKXUFLMEDM-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 559.86, ALogP 8.54, HBA 4, HBD 0, PSA 59.72, QED 0.11
Compound (SMILES): COc1cc2ccnc(Nc3ccc(Cl)cc3)c2cc1OC
InChIKey: SFXABFKXDJRHQC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 314.77, ALogP 4.65, HBA 4, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): COc1cc2ccnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: YEEWAHTYPDJLHJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 314.77, ALogP 4.65, HBA 4, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AKWUAHDLDRSRDC-MZBJOSPHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 552.05, ALogP 4.74, HBA 5, HBD 1, PSA 108.82, QED 0.41
Compound (SMILES): CN1CCN(c2nccn3ccnc23)CC1
InChIKey: MTNWPJOZUJNKFD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 217.28, ALogP 0.48, HBA 5, HBD 0, PSA 36.67, QED 0.7
Compound (SMILES): CN1CCN(c2nccn3c(Br)cnc23)CC1
InChIKey: VZCYSYZVWZAODO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 296.17, ALogP 1.24, HBA 5, HBD 0, PSA 36.67, QED 0.79
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(=O)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: SNQFOHMCGCTZEY-GFEQUFNTSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 284.4, ALogP 3.26, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: QASMLJURBZXYNW-IUHCEVCYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 401.68, ALogP 6.93, HBA 1, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): CN1C(=O)[C@H](NC(=O)CCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NEADABCFDISZHX-XMMPIXPASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Blockade of human Nav1.7 by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 3.58, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFCFGMLOBSUCSN-NWVWQQAFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524, ALogP 4.07, HBA 7, HBD 1, PSA 119.22, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: WBXMQDNUFVQQEO-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 482.8, ALogP 7.84, HBA 4, HBD 0, PSA 31.57, QED 0.12
Compound (SMILES): CCCCCCCCCCCCOCC1COC(COCCCCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: TWKZAWSEOBDHNW-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.8, ALogP 7.35, HBA 4, HBD 0, PSA 31.57, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)CCCCC[n+]2ccsc2)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: PYGMBIUUNCXWQQ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 538.86, ALogP 8.04, HBA 5, HBD 0, PSA 48.64, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCC1OCC(COCCCCCC[N+]2(C)CCOCC2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: SWCOEJVKWRSAKV-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.87, ALogP 8.04, HBA 4, HBD 0, PSA 36.92, QED 0.09
Compound (SMILES): COc1cc(CCN)c(OC)cc1C
InChIKey: UNQQFDCVEMVQHM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 6478 nM (pChEMBL 5.190000057220459)
Descriptors: MW 195.26, ALogP 1.51, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CCc1cc(OC)c(CCN)cc1OC
InChIKey: VDRGNAMREYBIHA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 209.29, ALogP 1.77, HBA 3, HBD 1, PSA 44.48, QED 0.8
Compound (SMILES): O=C1N[C@H](C(=O)O)CSCCCCCCCC1CS
InChIKey: IEXLNMCXTFFDIL-DTIOYNMSSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Tested in vitro for the inhibition against neutral endopeptidase (NEP) from rat kidney
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 305.47, ALogP 2.19, HBA 4, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): O=C(O)CCSC(SCCC(=O)O)c1cccc(C2CC2c2ccc3ccc(Cl)cc3n2)c1
InChIKey: YJUSEBIBBLROTM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 502.06, ALogP 6.57, HBA 5, HBD 2, PSA 87.49, QED 0.29
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: FWGPCZGIMGDSOM-APTRMMRNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP1)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 519.65, ALogP 4.52, HBA 8, HBD 1, PSA 93.67, QED 0.36
Compound (SMILES): C1=CN2CCN=C2C(N2CCNCC2)=N1.O=C(O)C/C=C\CC(=O)O
InChIKey: LLUXOROSHNQJLR-BTJKTKAUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity at Alpha-2 adrenergic receptor in calf cerebral cortex homogenates by [3H]clonidine displacement.
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.39
Compound (SMILES): CCCCCCCCCCCCCCCCCC1CCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: GSNJSNQFTCKTRR-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 545.83, ALogP 8.29, HBA 4, HBD 0, PSA 59.72, QED 0.12
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4[nH]ccc34)c2c1
InChIKey: PFSLDEREWKLRLJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.43, ALogP 4.39, HBA 2, HBD 3, PSA 52.84, QED 0.41
Compound (SMILES): c1ccc2c(CCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1
InChIKey: FJYSNFYXXFBCDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.44, ALogP 4.25, HBA 2, HBD 3, PSA 52.84, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4nccnc34)c2c1
InChIKey: VWAVMVBNSJOHSA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter in rat cortical tissues using radioligand [3H]paroxetine
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 364.42, ALogP 3.85, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): Cc1ccc(Cc2cnc(O)nc2O)cc1
InChIKey: PIDBIWZWSMEFET-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 216.24, ALogP 1.79, HBA 4, HBD 2, PSA 66.24, QED 0.8
Compound (SMILES): Oc1ncc(Cc2ccc(Cl)cc2)c(O)n1
InChIKey: ZAUQWZBGCKEBOG-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 236.66, ALogP 2.13, HBA 4, HBD 2, PSA 66.24, QED 0.84
Compound (SMILES): Oc1ncc(Cc2ccc(F)cc2)c(O)n1
InChIKey: DVYBVUXNBSGNGM-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 220.2, ALogP 1.62, HBA 4, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1O
InChIKey: OMYMRCXOJJZYKE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.28, ALogP 1.56, HBA 3, HBD 3, PSA 74.35, QED 0.77
Compound (SMILES): O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCCc1ccccc1
InChIKey: ZBJZQPYWLMODSY-WYMLVPIESA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to human neutrophils
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.41, ALogP 6.79, HBA 4, HBD 1, PSA 59.42, QED 0.2
Compound (SMILES): COc1ccc(CCOc2ccc(CSc3c(Cl)cccc3Cl)nc2/C=C/C(=O)O)cc1
InChIKey: ZMIXFFNMHGAAHI-ZRDIBKRKSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to human neutrophils
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 490.41, ALogP 6.41, HBA 5, HBD 1, PSA 68.65, QED 0.26
Compound (SMILES): O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccc(Cl)cc1
InChIKey: DKFXKRDXBHWXLH-PKNBQFBNSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to human neutrophils
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.83, ALogP 7.05, HBA 4, HBD 1, PSA 59.42, QED 0.25