lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CO)cc1N
InChIKey: IAGCXXVAWFKIDP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki = 3608 nM (pChEMBL 5.440000057220459)
Descriptors: MW 288.42, ALogP 2.97, HBA 4, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: QDNBHMJNGBWJJE-SKXFTCKDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 904.09, ALogP -1.56, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: PNJHRYWDWYTSBM-MYOMABOUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 918.11, ALogP -1.17, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: LHQTXYAFAPISTL-PDHQKIGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 904.09, ALogP -1.61, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3ccccc3-c3nn[nH]n3)CC[C@H]2CN1
InChIKey: MBVYDDACFKHYKD-OPDFLTKYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Displacement of [3H]ATPA from human Gluk1 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.39, ALogP 1.48, HBA 6, HBD 3, PSA 113.02, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3ccccc3)C(=O)C[C@@H]12
InChIKey: GJIMVDRKIKKNJY-DSITVLBTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (S342A)
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 545.64, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.43
Compound (SMILES): COc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: CNHTZPNBXUMLLT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of cAMP accumulation in human adenosine A3 receptor assay as inhibition of Cl-IB-MECA
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 291.31, ALogP 3.29, HBA 5, HBD 1, PSA 60.17, QED 0.62
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: BKUIZWILNWHFHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N
InChIKey: WTJNBQYUXJFISF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 4.38, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: AIGFLHWPHRJXFZ-AGSXMJPOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 918.11, ALogP -1.22, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DOFAQXCYFQKSHT-SRVKXCTJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.38, ALogP 0.04, HBA 4, HBD 2, PSA 103.94, QED 0.76
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: APASEPBZJFOHSF-SKXFTCKDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 904.09, ALogP -1.21, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: YNLBTNFQOQDPOA-QGBCWPEESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccccc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OOESIBLDEWSAMK-FGCOXFRFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 534.66, ALogP 5.43, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(F)cc2)o1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YTRZAWRAPFBEQT-VEXUSMLFSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 552.65, ALogP 5.56, HBA 7, HBD 2, PSA 123.42, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: LBKFBCRXNHVDOJ-ZWKOTPCHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.02884 nM (pChEMBL 10.539999961853027)
Descriptors: MW 564.57, ALogP 4.93, HBA 8, HBD 3, PSA 152.1, QED 0.28
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3cc(F)ccc23)nnc1-c1ccc2ccccc2n1
InChIKey: NTRJRVNTUUCVPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity against human sst3 receptor at 10 uM
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 460.58, ALogP 5.19, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-DEOSSOPVSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)/C=C/c1ccccc1.O=C(O)C(F)(F)F
InChIKey: YGSBPGMQWWXFLI-GDHRODDYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor D4 expressed in CHO cells using the radioligand [125I]iodosulpiride
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 517.72, ALogP 6.29, HBA 3, HBD 1, PSA 35.58, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)Cc1cccnc1.O=C(O)C(F)(F)F
InChIKey: LYHQJHWJMJJLAD-GDHRODDYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor D4 expressed in CHO cells using the radioligand [125I]iodosulpiride
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 537.71, ALogP 7.32, HBA 3, HBD 1, PSA 45.23, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: KXZLSPLTNDGSNP-LEWJYISDSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: IBVYZTXPOAZNHM-PZJWPPBQSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](CN1CCN(c2ccc(C(F)(F)F)cc2)C1=O)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: ADKVCJPUSODNCK-VQTJNVASSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 580.61, ALogP 4.58, HBA 6, HBD 3, PSA 136.73, QED 0.33
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GQTXLMGFFOLOLU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine receptor D4 expressed in CHO cells using the radioligand [125I]iodosulpiride
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): Cc1cccc2c(CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: XFPKKPUAPZGFCK-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of forskolin-induced cAMP accumulation in CHO-K1 cells expressing human sst2 receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 456.62, ALogP 5.36, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: IDNNHUIRPPFJBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 369.86, ALogP 4.12, HBA 6, HBD 3, PSA 82.96, QED 0.52
Compound (SMILES): Cc1cccc2c(C(=O)CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: BLKXHWDWRVLQGN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of forskolin-induced cAMP accumulation in CHO-K1 cells expressing human sst2 receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.63, ALogP 5.39, HBA 7, HBD 2, PSA 102.48, QED 0.16
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1
InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 190.2, ALogP 2.19, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1
InChIKey: IRNVMUQZQDLZAK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibitory concentration against Fibroblast growth factor receptor 2
Measurement: IC50 > 293 nM (pChEMBL 6.5329999923706055)
Descriptors: MW 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
InChIKey: ZFLJHSQHILSNCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 JH1 (866 to 1154 residues)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.5, ALogP 3.68, HBA 7, HBD 3, PSA 90.99, QED 0.61
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: HSMUPNYJCMYKJH-KRWDZBQOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.49, ALogP 4.15, HBA 4, HBD 4, PSA 133.16, QED 0.18
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: TP_TRANSPORTER: competitive inhibition of Taurocholate uptake in membrane vesicles prepared from High Five cells infected with the ABCB11 baculovirus
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): Cc1c(Cl)ccc2c1N1[C@H](CNC[C@H]1C)C2
InChIKey: SZWVUASESVZMCY-KCJUWKMLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by whole cell patch clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 236.75, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: YNDYKPRNFWPPFU-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Agonist activity at human LPA4 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.49, ALogP 4.48, HBA 5, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): c1ccc(Oc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: OGCQBCHLFMBCCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Percent inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells at 10 uM
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 309.37, ALogP 3.84, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CN(C)CCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: XTEWWTLBXKFYCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.87, ALogP 3.91, HBA 6, HBD 2, PSA 65.97, QED 0.66
Compound (SMILES): Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity for Lysophosphatidic acid receptor 3 expressed in RH7777 rat hepatoma cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 474.97, ALogP 6.32, HBA 6, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IHDOVLHHTAJFKU-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]-GTP gammaS binding to Opioid receptor delta 1 expressed in CHO cells; ND = Not determined
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509.56, ALogP 4.69, HBA 8, HBD 1, PSA 121.14, QED 0.47
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human sigma 1 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChIKey: RYAUSSKQMZRMAI-ALOPSCKCSA-N
Target: Delta(14)-sterol reductase (SINGLE PROTEIN), Zea mays
UniProt: B4FS76
Assay: Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.49, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PYDQMXRFUVDCHC-XAGHGKQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor kappa1 expressed in CHO cells
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 494.54, ALogP 4.29, HBA 8, HBD 0, PSA 109.11, QED 0.46
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CS)[C@@H](C)O
InChIKey: LPYOFVQCAYSFSJ-ZPHNVFFWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15822
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta2; Range is 0.3-1.5 nM
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1561.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: UBFPRQOOAXMTBD-JQRIEUKHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15822
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta2; Range is 0.3-1.5 nM
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1826.24
Compound (SMILES): COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
InChIKey: UGVZQONVYMSONW-YPJJGMIRSA-O
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1
InChIKey: RPCVIAXDAUMJJP-PZBABLGHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells incubated for 5 mins measured every second for 1 mins followed by every 5 secs for 4 mins by calcium flux assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 234.34, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: UPFVFWZGNRKYFG-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: SYHDSBBKRLVLFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.01, ALogP 5.85, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): C=C(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ITSKLKVKISMXJX-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): Cn1cccc1C(O)C(c1ccccc1)N1CCCCC1
InChIKey: DQAVBXMQWRMXOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration for rat Monoamine oxidase A
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 284.4, ALogP 3.29, HBA 3, HBD 1, PSA 28.4, QED 0.93
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Agonist activity at AT2 receptor in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIKey: RBTBFTRPCNLSDE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Cc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: XQEYFHATXLFKKX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation by scintillation counter
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIKey: YPZRWBKMTBYPTK-BJDJZHNGSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.64, ALogP -3.88, HBA 12, HBD 10, PSA 317.64, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: WLMUGDGQTTUWEC-FJYGSUJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (S348A)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 577.75, ALogP 4.2, HBA 6, HBD 4, PSA 106.77, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
InChIKey: ZILYTDLSNXITMI-XQFUHLNNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (R336M)
Measurement: IC50 = 582.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCF)cc1N
InChIKey: LOONKLFFRKQSJD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 946.2 nM (pChEMBL 6.019999980926514)
Descriptors: MW 304.43, ALogP 3.99, HBA 3, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O
InChIKey: UFOUABRZSDGGAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.83, ALogP 4.09, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1
InChIKey: QYSYOGCIDRANAR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Positive allosteric modulation of GABAA alpha5 (unknown origin)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 368.4, ALogP 2.09, HBA 10, HBD 0, PSA 109.05, QED 0.54
Compound (SMILES): OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: OGMKEJTXCCFISS-MROQNXINSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of alpha-mannosidase in human LN18 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.31, ALogP -1, HBA 5, HBD 5, PSA 84.75, QED 0.46
Compound (SMILES): Fc1cccc(/C=N/N=C/c2cccc(F)c2)c1
InChIKey: YYMCVDNIIFNDJK-BEQMOXJMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 14581 nM (pChEMBL 4.840000152587891)
Descriptors: MW 244.24, ALogP 3.42, HBA 2, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CO)cc1N
InChIKey: IAGCXXVAWFKIDP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 787.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.42, ALogP 2.97, HBA 4, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: QDNBHMJNGBWJJE-SKXFTCKDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 904.09, ALogP -1.56, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: PNJHRYWDWYTSBM-MYOMABOUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 918.11, ALogP -1.17, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: LHQTXYAFAPISTL-PDHQKIGBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 904.09, ALogP -1.61, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3ccccc3)C(=O)C[C@@H]12
InChIKey: GJIMVDRKIKKNJY-DSITVLBTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-Induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (S348A)
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 545.64, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.43
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: BKUIZWILNWHFHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N
InChIKey: WTJNBQYUXJFISF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.46, ALogP 4.38, HBA 3, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: AIGFLHWPHRJXFZ-AGSXMJPOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 918.11, ALogP -1.22, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: APASEPBZJFOHSF-SKXFTCKDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 904.09, ALogP -1.21, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
InChIKey: YNLBTNFQOQDPOA-QGBCWPEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2o1
InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 169.57, ALogP 1.77, HBA 2, HBD 1, PSA 46, QED 0.65
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3cc(F)ccc23)nnc1-c1ccc2ccccc2n1
InChIKey: NTRJRVNTUUCVPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity against human sst4 receptor at a dose of 10 uM
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 460.58, ALogP 5.19, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O
InChIKey: HJFONKSERLWIGE-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.55, ALogP 4.74, HBA 5, HBD 3, PSA 125.71, QED 0.33
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)/C=C/c1ccccc1.O=C(O)C(F)(F)F
InChIKey: YGSBPGMQWWXFLI-GDHRODDYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human alpha-1B-adrenergic receptor expressed in CHO cells using the radioligand [3H]prazosin
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.72, ALogP 6.29, HBA 3, HBD 1, PSA 35.58, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)Cc1cccnc1.O=C(O)C(F)(F)F
InChIKey: LYHQJHWJMJJLAD-GDHRODDYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human alpha-1B-adrenergic receptor expressed in CHO cells using the radioligand [3H]prazosin
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 537.71, ALogP 7.32, HBA 3, HBD 1, PSA 45.23, QED 0.13
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GQTXLMGFFOLOLU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human alpha-1B-adrenergic receptor expressed in CHO cells using the radioligand [3H]prazosin
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): Cc1cccc2c(CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: XFPKKPUAPZGFCK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of forskolin-induced cAMP accumulation in CHO-K1 cells expressing human sst5 receptor
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 456.62, ALogP 5.36, HBA 6, HBD 2, PSA 85.41, QED 0.23
Compound (SMILES): OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: IDNNHUIRPPFJBA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibitory concentration against Fibroblast growth factor receptor 2
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 369.86, ALogP 4.12, HBA 6, HBD 3, PSA 82.96, QED 0.52
Compound (SMILES): Cc1cccc2c(C(=O)CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: BLKXHWDWRVLQGN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of forskolin-induced cAMP accumulation in CHO-K1 cells expressing human sst5 receptor
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 484.63, ALogP 5.39, HBA 7, HBD 2, PSA 102.48, QED 0.16
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1
InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 190.2, ALogP 2.19, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
InChIKey: ZFLJHSQHILSNCM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant C-terminal Histidine tagged TYK2 JH2 (564 to 876 residues) expressed in Sf9 cells by chromatography method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.5, ALogP 3.68, HBA 7, HBD 3, PSA 90.99, QED 0.61
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: HSMUPNYJCMYKJH-KRWDZBQOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.49, ALogP 4.15, HBA 4, HBD 4, PSA 133.16, QED 0.18
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: YNDYKPRNFWPPFU-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonist activity at human LPA3 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.49, ALogP 4.48, HBA 5, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): c1ccc(Oc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: OGCQBCHLFMBCCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent inhibition of [3H]ZM241,385 binding to human adenosine A2a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.84, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CN(C)CCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: XTEWWTLBXKFYCF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibitory concentration against Fibroblast growth factor receptor 2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.87, ALogP 3.91, HBA 6, HBD 2, PSA 65.97, QED 0.66
Compound (SMILES): Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 expressed in human chem1 cells assessed as effect on intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 474.97, ALogP 6.32, HBA 6, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: YNZFUWZUGRBMHL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.5, ALogP 3.31, HBA 4, HBD 1, PSA 29.95, QED 0.85
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to human sigma 2 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChIKey: RYAUSSKQMZRMAI-ALOPSCKCSA-N
Target: Cycloeucalenol cycloisomerase (SINGLE PROTEIN), Zea mays
UniProt: B6TK44
Assay: Inhibition of Zea mays (maize) cycloeucalenol-obtusifolial isomerase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 303.49, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PYDQMXRFUVDCHC-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 494.54, ALogP 4.29, HBA 8, HBD 0, PSA 109.11, QED 0.46
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CS)[C@@H](C)O
InChIKey: LPYOFVQCAYSFSJ-ZPHNVFFWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4; Range is 0.3-1.5 nM
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1561.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: UBFPRQOOAXMTBD-JQRIEUKHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha4-beta2; Range is 0.3-1.5 nM
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1826.24
Compound (SMILES): COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
InChIKey: UGVZQONVYMSONW-YPJJGMIRSA-O
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1
InChIKey: RPCVIAXDAUMJJP-PZBABLGHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Agonist activity at alpha4beta2 nAChR in rat thalamic synaptosomes by [86]Rb+ efflux assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 234.34, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 2170.5 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: UPFVFWZGNRKYFG-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]U69593 from C57BL6/J mouse brain KOP
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: SYHDSBBKRLVLFF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.01, ALogP 5.85, HBA 3, HBD 1, PSA 32.7, QED 0.43