lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: BUBGVFLMAHPWIA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 580.56, ALogP 5.7, HBA 4, HBD 1, PSA 75.87, QED 0.37
Compound (SMILES): COc1cccc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: GUUBAKCFURYWAZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 580.56, ALogP 5.7, HBA 4, HBD 1, PSA 75.87, QED 0.37
Compound (SMILES): CCc1sc(N)nc1-c1ccccc1
InChIKey: JPFFDVPXYBZEPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.3, ALogP 2.95, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ccncc2)nc1OCC#CCO
InChIKey: PZBFMEKBVYTVOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 574.66, ALogP 4.81, HBA 9, HBD 2, PSA 132.76, QED 0.27
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOCc1ccccc1
InChIKey: IQDOAXKPCZHWTO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 665.77, ALogP 6.43, HBA 10, HBD 1, PSA 134.65, QED 0.12
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCOc1ccccc1
InChIKey: YZCIBWHZHRZYCF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 651.75, ALogP 6.29, HBA 10, HBD 1, PSA 134.65, QED 0.16
Compound (SMILES): COCC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: PAFIXHNUVNIVSK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 589.67, ALogP 4.86, HBA 10, HBD 1, PSA 134.65, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: RJVRDLDDCGQDGE-GTRCSXEUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 620.81, ALogP 6.04, HBA 7, HBD 1, PSA 80.06, QED 0.25
Compound (SMILES): COC(=O)c1cc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: OJODISRNMRYALN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 497.6, ALogP 4.75, HBA 6, HBD 3, PSA 117.42, QED 0.2
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: UTWJCPYPHXPKCM-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 478.57, ALogP 4.72, HBA 5, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(N)c2cc(S(=O)(=O)O)ccc12
InChIKey: HHZJYPDSTRLGEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 280.31, ALogP 1.63, HBA 4, HBD 3, PSA 109.49, QED 0.57
Compound (SMILES): O=[N+]([O-])c1c(Cl)c(O)c(Cl)c([N+](=O)[O-])c1Nc1c([N+](=O)[O-])c(Cl)c(O)c(Cl)c1[N+](=O)[O-]
InChIKey: VAXGTUNIOSKHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 518.99, ALogP 5.09, HBA 11, HBD 3, PSA 225.05, QED 0.26
Compound (SMILES): O=C(NO)c1cc(O)c(O)c(O)c1
InChIKey: XZPJXKWQNHZMNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 185.13, ALogP -0.08, HBA 5, HBD 5, PSA 110.02, QED 0.24
Compound (SMILES): N=C(N)c1ccc2c(c1)c(CCO)cn2CC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: IJFCVLCZTTXIDS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.54, ALogP 2.94, HBA 4, HBD 3, PSA 95.34, QED 0.41
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: NNRYJLARUIVRRO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.28, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OCC(=O)C=[N+]=[N-])c2C1
InChIKey: LKSAKYMJCQZYNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat cortex using [3H]-8-OH- DPAT as radioligand
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 329.44, ALogP 2.91, HBA 3, HBD 0, PSA 65.94, QED 0.4
Compound (SMILES): C=CC(O)C#CC#CC(O)/C=C\C(O)CCCCCC
InChIKey: VAHRGQLBSHWDKX-YPKPFQOOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of GST-tagged human HePTP using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.38, ALogP 1.79, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): COc1cccc(CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc2cccc(OC)c2)c1
InChIKey: ZOHUWMTXULYLTQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CCCCCCCCOc1ccc(CC2(C)C(=O)NC(=O)NC2=O)cc1
InChIKey: UXMLHHOBOIXMAT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.45, ALogP 3.34, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCCCCCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=S)NC1=O
InChIKey: RHCPIVUQTCESEP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.51, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CCC(CCS)S(=O)(=O)c1ccc(OC)cc1
InChIKey: PKYBEORBMGUOOP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 274.41, ALogP 2.57, HBA 4, HBD 1, PSA 43.37, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCS)c2ccccc2)cc1
InChIKey: YDQUJRRZUVGVRH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.53, HBA 4, HBD 1, PSA 43.37, QED 0.83
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: SWIPVSPLUXWKTL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 682.72, ALogP 5.08, HBA 13, HBD 2, PSA 189.53, QED 0.17
Compound (SMILES): NNC(CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O
InChIKey: KUSQOAPTZWBAQM-PKPIPKONSA-N
Target: Dihydroxyacetone phosphate acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O15228
Assay: Compound was tested for binding affinity against N-Succinyl Diaminopimelic Acid Aminotransferase from Escherichia coli
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 305.29, ALogP -1.49, HBA 6, HBD 6, PSA 179.05, QED 0.2
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(O)n3)c2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: BYCLKBXHEZQIHD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 628.67, ALogP 5.21, HBA 12, HBD 2, PSA 171.68, QED 0.19
Compound (SMILES): CCOC(=O)c1sc(N)nc1-c1ccccc1
InChIKey: OZMXFXOHCUEEPD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.31, ALogP 2.57, HBA 5, HBD 1, PSA 65.21, QED 0.85
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: CFHDUYWCOGVCCF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 703.88, ALogP 9.72, HBA 4, HBD 0, PSA 47.1, QED 0.09
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCO)cc1
InChIKey: WGNQPAWFLWLKBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): CCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: SXKNFGNGCSTXQU-HBBZNRFGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 662.89, ALogP 8.23, HBA 5, HBD 1, PSA 61.6, QED 0.18
Compound (SMILES): C#CCOc1nc(-c2cnccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: WLIQAZXJDQKSEC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 545.62, ALogP 4.84, HBA 9, HBD 1, PSA 125.42, QED 0.29
Compound (SMILES): CCCC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: JGLCNUHMSLNTLJ-NWLOPNIYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT by lysergic acid amides
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.47, ALogP 3.34, HBA 2, HBD 2, PSA 48.13, QED 0.9
Compound (SMILES): O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: YTLWLZPZXNOVGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 3.38, HBA 3, HBD 1, PSA 50.68, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Cc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: JQFLCIIQNZIBOE-ONFJWMFVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 424.6, ALogP 4.01, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCOP(=O)(CCc1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: DWFUVVZGNJNHKO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 388.4, ALogP 3.39, HBA 4, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O
InChIKey: BMIZBCVEHSUUNO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 234.17, ALogP 1.55, HBA 5, HBD 2, PSA 113.56, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: MKXCYCNTSAOKDX-LRDDRELGSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.39, ALogP 0.8, HBA 5, HBD 5, PSA 127.76, QED 0.29
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCC#CCO
InChIKey: NXZDWYHCLMUTOJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 582.68, ALogP 3.59, HBA 10, HBD 2, PSA 132.34, QED 0.36
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1C
InChIKey: OXBZNPLKDFFHHC-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 624.61, ALogP 6.01, HBA 5, HBD 1, PSA 85.1, QED 0.32
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: ZKGRNGWUBQYAGP-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 610.58, ALogP 5.7, HBA 5, HBD 1, PSA 85.1, QED 0.34
Compound (SMILES): COc1ccc(CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc2ccc(OC)cc2)cc1
InChIKey: LHOGDRUXAOULLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CN1C(=O)NC(=O)C(C)(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DKXJVAHFRHPDKE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.34, ALogP 2.44, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OC(=O)C=[N+]=[N-])c2C1
InChIKey: BCDHSOYUIUINNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat cortex using [3H]-8-OH- DPAT as radioligand
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 315.42, ALogP 2.87, HBA 3, HBD 0, PSA 65.94, QED 0.26
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@@H](N)CC3)nc21
InChIKey: IKKPOUJRFXLTCL-OKILXGFUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC(NN)C(=O)O)C(=O)O
InChIKey: WFLUBSNMJBDVLO-LWEDLAQUSA-N
Target: Dihydroxyacetone phosphate acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O15228
Assay: Compound was tested for binding affinity against N-Succinyl Diaminopimelic Acid Aminotransferase from Escherichia coli
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 394.43, ALogP -0.61, HBA 6, HBD 6, PSA 170.85, QED 0.2
Compound (SMILES): C#CCOc1nc(-c2ccnc(CO)c2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: IKSWGOKQGJQKIW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 574.66, ALogP 4.94, HBA 9, HBD 2, PSA 132.76, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-KJOPMHRFSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): O=C(NC(Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VUQNIQRUKLDVBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 436.42, ALogP 3.09, HBA 7, HBD 3, PSA 139, QED 0.21
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2nccnc2CC1C(=O)NO
InChIKey: JFMSSTVXWKCAJH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 392.35, ALogP 1.27, HBA 7, HBD 2, PSA 113.88, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1CNCCO
InChIKey: PISPWRJZOUBGAI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IPARCMMQODDIFE-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 612.68, ALogP 2.69, HBA 7, HBD 6, PSA 200.23, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(COc2ccccc2)cc1)NC(=O)C(=O)NO
InChIKey: WFYLXIFCLIAISI-KRWDZBQOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.42, ALogP 0.89, HBA 5, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): COP(=O)(OC)c1cccc2c3cc(-c4ccccc4)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12
InChIKey: TZCWVYSZHJUCIX-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine chymotrypsin
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 577.5, ALogP 4.9, HBA 8, HBD 2, PSA 119.75, QED 0.27
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCC#CCO
InChIKey: XGEPLEYWMXVDFS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 497.57, ALogP 3.75, HBA 8, HBD 2, PSA 119.87, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: BYGHXMKCHHHFAS-FZKFUBHISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 658.78, ALogP 6.97, HBA 6, HBD 1, PSA 70.83, QED 0.2
Compound (SMILES): O=C1Nc2ncc(Br)cc2/C1=C/c1cccc(Oc2ccccc2)c1
InChIKey: ZAQPJTWHEWHPNC-ZDLGFXPLSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf1 kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.24, ALogP 5.13, HBA 3, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3nc(CCC(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: XIGZPTTUWNOELV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 512.61, ALogP 4.38, HBA 6, HBD 4, PSA 141.31, QED 0.2
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1)Cc1ccccc1
InChIKey: YMEPZNZXGFFWKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 634.99, ALogP 8.41, HBA 4, HBD 0, PSA 47.1, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(-c2ccccc2)o1
InChIKey: QRKUSMQJMUQDFZ-RRPNLBNLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 585.71, ALogP 5.92, HBA 5, HBD 4, PSA 140.56, QED 0.18
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Cl)c1)cn2-c1ccccc1
InChIKey: KKYWVNPRFIJNKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.78, ALogP 4.32, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3cc(C(=O)NC(CC(=O)O)C(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: QQDPCXQBUIPYIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 598.66, ALogP 3.62, HBA 7, HBD 6, PSA 194.82, QED 0.12
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3cc(C(=O)N(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: ARIHJQCCGOLEBN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 510.64, ALogP 4.67, HBA 5, HBD 3, PSA 111.43, QED 0.26
Compound (SMILES): CCOC(=O)c1cc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: GZQUAMYUGNEUFF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 511.63, ALogP 5.14, HBA 6, HBD 3, PSA 117.42, QED 0.18
Compound (SMILES): CC(=O)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: XYVCGLQGZYIDTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 246.34, ALogP 2.95, HBA 3, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): CCCCC(S)CCS(=O)(=O)c1ccc(OC)cc1
InChIKey: XJUQEFFNMKAWSV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.46, ALogP 3.35, HBA 4, HBD 1, PSA 43.37, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: UGHZFJPSXAOFJJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 413.56, ALogP 5.66, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC(OCCC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIKey: GYFPJRCBESWMKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 341.47, ALogP 5.21, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): COc1cccc(-c2cn(-c3cccc(CO)c3)c3ncnc(N)c23)c1
InChIKey: DHKJMXHLKKNTKJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.39, ALogP 3.17, HBA 6, HBD 2, PSA 86.19, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(N)C(C2)N(CC2CC2)CCC314
InChIKey: FMWAPMNLTHJZRN-NNMXSAHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for the binding affinity to Opioid receptor mu 1 by using [3H]-DAMGO as a radioligand in guinea pig
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 427.55, ALogP 3.84, HBA 4, HBD 2, PSA 63.51, QED 0.67
Compound (SMILES): O=C1C(O)=C(c2ccccc2)C12CSC1(CS2)C(=O)C(O)=C1c1ccccc1
InChIKey: ODTMCQFJRBEHHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 408.5, ALogP 4.05, HBA 6, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: OTAQHXMWYBKCMQ-FAQYSXNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 630.85, ALogP 6.96, HBA 6, HBD 1, PSA 70.83, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: ICFBKVPIXDVRSY-YJCNYCIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 630.85, ALogP 6.96, HBA 6, HBD 1, PSA 70.83, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: ICFBKVPIXDVRSY-VZQWUQQYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 630.85, ALogP 6.96, HBA 6, HBD 1, PSA 70.83, QED 0.22
Compound (SMILES): Cc1cc2c(cc1/C=C/c1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: NNAQTUFNGOEBBT-ONEGZZNKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for the inhibitory activity of cloned human ETB receptor by using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 483.37, ALogP 4.82, HBA 7, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): Cc1ccc(/C=C/c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: OQBDSYBMOYMTDC-BQYQJAHWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 6635 nM (pChEMBL 5.179999828338623)
Descriptors: MW 439.36, ALogP 5.09, HBA 5, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): Cc1cc(C)c(CCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: PSICFEQXOKBEBC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 469.43, ALogP 5.32, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(C)S)cc1
InChIKey: UXTQFUKVODXBBJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.38, ALogP 2.18, HBA 4, HBD 1, PSA 43.37, QED 0.83
Compound (SMILES): COC(=O)C(S)CCS(=O)(=O)c1ccc(OC)cc1
InChIKey: BBQIWKGIQNPWJU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.39, ALogP 1.33, HBA 6, HBD 1, PSA 69.67, QED 0.63
Compound (SMILES): CCCC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XPLDMBFWNMAYJN-AKCHCHLHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT by lysergic acid amides
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 351.49, ALogP 3.73, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): COC(=O)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: PDTSGHYUFYPPDH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 525.66, ALogP 4.27, HBA 7, HBD 3, PSA 124.32, QED 0.19
Compound (SMILES): CC(=N)N1CCC(N(C(=O)CCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: RFKOWMIZGSXCQX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.67, ALogP 4.49, HBA 6, HBD 4, PSA 152.39, QED 0.19
Compound (SMILES): CCOC(=O)CCC(=O)N(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: VDNPLNQWHWITBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 581.72, ALogP 4.97, HBA 7, HBD 3, PSA 141.39, QED 0.14
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: XWIKGWWJRNWKJJ-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.63, ALogP 4.56, HBA 5, HBD 4, PSA 140.56, QED 0.32
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCC(CCN2CCC(C(N)=O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIKey: GFELCGJBQGNHBL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 610.58, ALogP 5.7, HBA 5, HBD 1, PSA 85.1, QED 0.34
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc21
InChIKey: RJBBKRZRJMHITR-ZROIWOOFSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf1 kinase
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC
InChIKey: ZWGYIQCSZDFZQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 781.22, ALogP 10.27, HBA 4, HBD 0, PSA 59.08, QED 0.06
Compound (SMILES): COc1ccccc1CN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(Cc1ccccc1OC)C(C)C)C(C)C
InChIKey: HCMYZQSCTADARC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 723.1, ALogP 9.2, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CCN(CCCCCCOCCCCCCCCOCCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: IQTNXMOPVSCWJR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 640.99, ALogP 9.54, HBA 6, HBD 0, PSA 43.4, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC(C)(C)C)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: XNRDIULNKXSIMU-PTTLIBFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 632.87, ALogP 7.2, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: ZVZMASPVTUJLPJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 539.68, ALogP 4.82, HBA 6, HBD 4, PSA 135.32, QED 0.19
Compound (SMILES): COC(=O)C(C)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: NKIYBUFLKCGVNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 553.71, ALogP 4.91, HBA 7, HBD 3, PSA 124.32, QED 0.16
Compound (SMILES): CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: DDMAASAAMQWCEV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.68, ALogP 4.96, HBA 6, HBD 4, PSA 135.32, QED 0.18
Compound (SMILES): COC(=O)CCCN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: DCMAFNXBSDZERX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 553.71, ALogP 5.05, HBA 7, HBD 3, PSA 124.32, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(Cc2ccccc2)o1
InChIKey: OBLRWINITGCEKS-WUFINQPMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 599.73, ALogP 5.85, HBA 5, HBD 4, PSA 140.56, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(-c2ccccc2)s1
InChIKey: KMLVRJBGQLOTRQ-RRPNLBNLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 601.77, ALogP 6.39, HBA 5, HBD 4, PSA 127.42, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(-c2ccccc2)[nH]1
InChIKey: QXJQIGTZUQHZDG-SXOMAYOGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.72, ALogP 5.66, HBA 4, HBD 5, PSA 143.21, QED 0.16
Compound (SMILES): CCn1nc(Cc2ccc(OC(C)C)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: LDTUIPCDYVXKIB-AUFCLJJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 618.84, ALogP 6.81, HBA 6, HBD 1, PSA 70.83, QED 0.25
Compound (SMILES): CC(=O)c1ccc(SCCCc2c[nH]cn2)cc1
InChIKey: OANZRCLGNSCCAZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 260.36, ALogP 3.34, HBA 3, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cccnc1
InChIKey: NNXCMHJFFYTMCA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 661.7, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: PIWOCJNYDKRQRS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 661.7, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccc1
InChIKey: CKAWNKDSMUUPOR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 660.71, ALogP 4.25, HBA 12, HBD 2, PSA 163.33, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCS)Cc2ccccc2)cc1
InChIKey: KMLHPTCEMLILLL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 336.48, ALogP 3.4, HBA 4, HBD 1, PSA 43.37, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(NCCCNc2ncc(C(=O)OCC)c(O)n2)nc1O
InChIKey: YJJPGRNCMKXWFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 406.4, ALogP 0.95, HBA 12, HBD 4, PSA 168.68, QED 0.33
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(S)n3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: VVHUUKQWKHDRBQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 603.64, ALogP 4.19, HBA 13, HBD 2, PSA 164.34, QED 0.17
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(O)n3)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: DCVQYDDFMCVONG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 587.57, ALogP 3.61, HBA 13, HBD 2, PSA 184.57, QED 0.23
Compound (SMILES): C#CCOc1nc(-c2ccnc(CO)c2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: WOOHTOSSXGHYSO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.57, ALogP 3.35, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): O=CN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: OAJBJXKXMDIMEQ-NNMXSAHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.53, ALogP 3.33, HBA 4, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: WBMBLPWFXWGOMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 366.2, ALogP 2.4, HBA 10, HBD 2, PSA 213.02, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)NO)c1ccccc1
InChIKey: YEIKCNCZZRBAHT-UGSOOPFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.43, ALogP 1.58, HBA 4, HBD 5, PSA 123.32, QED 0.25
Compound (SMILES): CC(NCCC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1
InChIKey: CKWMLGIMMOPFQE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 340.49, ALogP 4.78, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4CCF)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: BNEYLUYLEILILO-AMLGIXIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 460.55, ALogP 4.02, HBA 5, HBD 2, PSA 57.86, QED 0.62
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2CCF)C[C@@]3(O)C1C5
InChIKey: DQJXRRAONCGJHB-RDGOQYLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.48, ALogP 3.24, HBA 5, HBD 2, PSA 57.86, QED 0.67