lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: UYVDBUCXEYXDRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.52, ALogP 3.75, HBA 5, HBD 0, PSA 37.83, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1
InChIKey: KITBABOYAHPNCD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CC(=O)Nc1ccccc1CN1CCN(CCOc2cccc3nc(C)ccc23)CC1
InChIKey: AFWLIBPUJKVHTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: KWIVOWDCZJOCGU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 343.33, ALogP 3.43, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: VLHNZHDVXTZZKS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: FPQZFCVFBLEELM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.31, ALogP 3.7, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: RLNCISDDCDFAHS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.36, ALogP 3.71, HBA 5, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
InChIKey: AZTSYZUNKYTXOA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 405.4, ALogP 4.01, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cc1nccn1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: CACAJKPBVJNEFC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 438.36, ALogP 5.75, HBA 5, HBD 0, PSA 48.53, QED 0.41
Compound (SMILES): Cc1cn(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c(C2CC2)n1
InChIKey: KFHSELJFIFOKEY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 478.43, ALogP 6.63, HBA 5, HBD 0, PSA 48.53, QED 0.32
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3C(F)(F)F)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: IUBGICNCLXPBGO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 492.33, ALogP 6.46, HBA 5, HBD 0, PSA 48.53, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccc(N3CCOCC3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: BTNNMUUCTVIEEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.48, ALogP 3.17, HBA 7, HBD 1, PSA 86.27, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(-n3cccn3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XWAAKVKNHUQQFW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.44, ALogP 3.52, HBA 7, HBD 1, PSA 91.62, QED 0.51
Compound (SMILES): Cc1ccn(-c2ccc(-c3ncco3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: IGFSMGCBFTXTJK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.42, ALogP 3.99, HBA 7, HBD 1, PSA 99.83, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: CKRQXBZZTZEABO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.52, ALogP 3.2, HBA 5, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)c1
InChIKey: OGDFRBNWXDWIQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.21, ALogP 4.97, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: NIYAHNDDVVFHBG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 406.66, ALogP 5.08, HBA 3, HBD 1, PSA 59.31, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
InChIKey: HCCRRLVJBLDSLL-BBWFWOEESA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.97, ALogP 0.02, HBA 5, HBD 6, PSA 149.2, QED 0.11
Compound (SMILES): CC(=O)N(C)c1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: RKCZDGJKAISPBB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 432.57, ALogP 3.72, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: HPEPSFIQGVIHOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.55, ALogP 4.84, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C(=O)NO)s1)c1ccccc1
InChIKey: BOZZDVHKSLWIQS-SECBINFHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 290.34, ALogP 2.36, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3S(C)(=O)=O)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: DZZBSMMXPNPOMM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.43, ALogP 4.85, HBA 7, HBD 0, PSA 82.67, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)cc1
InChIKey: KWTGDOCRFJEKDS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: CTTCBVOJARTTMW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: ZHZAXFCAXCANQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 4886 nM (pChEMBL 5.309999942779541)
Descriptors: MW 407.51, ALogP 2.32, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIKey: UBHYDQAARZKHEZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): CCC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: ODXJLJIAAZRHCS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.58, ALogP 5.23, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NC(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: QCPJQUXIKFUXFN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.61, ALogP 5.47, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CC(=O)N(C)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: MKRKMJIVMFGIAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.58, ALogP 4.86, HBA 4, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): CCN(C(C)=O)c1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: KRKQYFXRMDVHOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.61, ALogP 5.25, HBA 4, HBD 0, PSA 45.67, QED 0.48
Compound (SMILES): O=C(c1ccc(C(=O)N2CCc3ccccc32)s1)C(F)F
InChIKey: WZGNPOPOCGTSMZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.32, ALogP 3.4, HBA 3, HBD 0, PSA 37.38, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)C(F)(F)F)s1
InChIKey: WIKJTMAEMSPOBF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 313.34, ALogP 4.13, HBA 3, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c1
InChIKey: MGHNCLCNTFQOTJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCC1
InChIKey: RYMGUUFPMNAKMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki = 3791 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: QTWYMQIZRRTWFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki = 9465 nM (pChEMBL 5.019999980926514)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: ISXTVMLLUKKPCR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki = 3303 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: ZCFQGAKEQPCWDE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: CBSIZHJYORKATA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1ccccc1OC(F)(F)F)CCN1CCCCC1
InChIKey: YUFDTETVOKSVLR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5=O)c4)CC3)cccc2n1
InChIKey: CMGCUKSVHPVYFF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.59, ALogP 5, HBA 4, HBD 0, PSA 45.67, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NC(=O)CN(C)C)c4)CC3)cccc2n1
InChIKey: KFSJURQYNCYVKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.62, ALogP 4.38, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: UGTWRNKTBHMJMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.6, ALogP 5.02, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cnc(C(=O)C(F)(F)F)s1
InChIKey: DBRXECPLYPTYJF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.31, ALogP 3.16, HBA 4, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(C(=O)C(F)(F)F)s1
InChIKey: ZOPFCMCXTRDDOT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 320.34, ALogP 3.2, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human platelets assessed as inhibition of haTRAP-induced platelet aggregation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIKey: PVIMMAOWNLCQJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 477.55, ALogP 4.35, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YRVKJIDCHIEELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-MKTPKCENSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCCC1
InChIKey: GYJUQRIRWMPONQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCC1
InChIKey: LCYYZQNDLDWZLI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCC1
InChIKey: BQYHDNIHHQQZPU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCCC1
InChIKey: ZHLYFJIHCTWRCA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCCC1
InChIKey: VWPPLGQILGHEGL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1
InChIKey: MUEWNLFTXXPHJW-WCFQSHCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 313.44, ALogP 2.3, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3cc4cc[nH]c(=O)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MAWUNCMRNQYWCJ-CRWSDSFCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 322.45, ALogP 3.46, HBA 2, HBD 1, PSA 36.1, QED 0.92
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
InChIKey: IPEMCIBPDYCJLO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.63, ALogP 6.81, HBA 5, HBD 1, PSA 69.93, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: ROSDSGGMKIYLIM-ZBLYBZFDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.12, ALogP 4.77, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): CNCC(=O)N[C@H](c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: TVCZNUJSXSNMJP-BCHFMIIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 519.52, ALogP 4.55, HBA 4, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)C1CN(C)C1)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: SYIWIZYUJLMOJX-HRFSGMKKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 545.55, ALogP 4.9, HBA 4, HBD 1, PSA 55.89, QED 0.51
Compound (SMILES): O=C1N=C(NC23CC4CC(CC2C4)C3)SC12CCCC2
InChIKey: GXHSOLWRHSMNFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Binding affinity to rat recombinant 11beta HSD1 by scintillation proximity assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 290.43, ALogP 3.1, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIKey: NLIRDIJPNPPVES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.59, ALogP 7.56, HBA 3, HBD 0, PSA 25.61, QED 0.22
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: DJUMIBAWSMGVLY-CLOONOSVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 503.06, ALogP 4.04, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
InChIKey: IPSFANQKYGITFT-BCHFMIIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 533.09, ALogP 4.05, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CNCC(=O)N[C@H](c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
InChIKey: CETOWTIWZXCWLA-WINIVTDRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.54, ALogP 4.56, HBA 5, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](NC(=O)[C@@H](C)N)C(C)C)CC1
InChIKey: BGNHNMCZDLGXJG-UDCNLSRBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 549.54, ALogP 4.69, HBA 5, HBD 2, PSA 87.9, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: FISNMOAZOFAUNZ-PIKZIKFNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 547.57, ALogP 5.29, HBA 4, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccccc2)cc1)Cc1ccccc1
InChIKey: HBYBQDJZTXGWDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 531.7, ALogP 8.79, HBA 4, HBD 0, PSA 42.68, QED 0.11
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: AEOBYHAZFRJFPZ-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from rat GnRH receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 545.51, ALogP 5.04, HBA 6, HBD 1, PSA 79.25, QED 0.33
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: MOPYTTWBRBUOEQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibition of D-Trp6-GnRH-induced LH accumulation after 3 hrs by RIA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.64, ALogP 5.44, HBA 4, HBD 2, PSA 63.84, QED 0.42
Compound (SMILES): Cn1cc(CC(N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccs1
InChIKey: PAVJYVVZIJTAHT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His tagged SARS CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using 2-Abz-Ser-AlaVal-Leu-Gln-Ser-Gly-Tyr(3-NO2)-Arg-OH as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 239.68, ALogP 3.02, HBA 4, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: QXKRKYHYAGPGAN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 399.61, ALogP 3.12, HBA 6, HBD 1, PSA 48.63, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2nc(N)sc2C1
InChIKey: WIZIUHWXARABLD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 429.63, ALogP 3.13, HBA 7, HBD 1, PSA 57.86, QED 0.7
Compound (SMILES): CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2nc(N)sc2C1
InChIKey: MTSRJJUOIYINNP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 468.5, ALogP 4.42, HBA 6, HBD 1, PSA 48.63, QED 0.65
Compound (SMILES): NCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: LJXBRWHMXHBTHF-VKAVYKQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 276.77, ALogP 1.89, HBA 4, HBD 1, PSA 56.2, QED 0.87
Compound (SMILES): NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: UBJUTJSKBLDPOR-SDXDJHTJSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 721.11 nM (pChEMBL 6.139999866485596)
Descriptors: MW 290.8, ALogP 2.28, HBA 4, HBD 1, PSA 56.2, QED 0.88
Compound (SMILES): NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: YFZCRTGOTFAQNL-MNDPQUGUSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 185.78 nM (pChEMBL 6.730000019073486)
Descriptors: MW 304.83, ALogP 2.67, HBA 4, HBD 1, PSA 56.2, QED 0.86
Compound (SMILES): NCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: HKCWCYUGTZIPER-JZJYNLBNSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 383.71 nM (pChEMBL 6.420000076293945)
Descriptors: MW 318.85, ALogP 3.06, HBA 4, HBD 1, PSA 56.2, QED 0.83
Compound (SMILES): NCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: OLOJLUJCUZFPLE-UZYVYHOESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 711.21 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.88, ALogP 3.45, HBA 4, HBD 1, PSA 56.2, QED 0.79
Compound (SMILES): NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: UXJXXAOJZYIMOU-QOCHGBHMSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 11.86 nM (pChEMBL 7.929999828338623)
Descriptors: MW 346.91, ALogP 3.84, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): NCCCCCCCC/N=c1/c2ccccc2nc2n1CCCCCC2
InChIKey: AAGBKGWTUZNICF-GYHWCHFESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 46.13 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.54, ALogP 4.35, HBA 4, HBD 1, PSA 56.2, QED 0.72
Compound (SMILES): O=C(CCCCC1CCSS1)NCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VRAHJBQLGGBZGL-LVWGJNHUSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 2576.32 nM (pChEMBL 5.590000152587891)
Descriptors: MW 465.09, ALogP 4.76, HBA 6, HBD 1, PSA 59.28, QED 0.43
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VDSHKVZXKLNIOW-RWEWTDSWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 168.66 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.12, ALogP 5.15, HBA 6, HBD 1, PSA 59.28, QED 0.38
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: URDLCVRXQXLMDY-PNHLSOANSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 53.09 nM (pChEMBL 7.28000020980835)
Descriptors: MW 493.14, ALogP 5.54, HBA 6, HBD 1, PSA 59.28, QED 0.33
Compound (SMILES): CC(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QUOVWZCNMCSUEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 464.6, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: MOUMPLMHTHTRSN-FVDSYPCUSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 25.76 nM (pChEMBL 7.590000152587891)
Descriptors: MW 507.17, ALogP 5.93, HBA 6, HBD 1, PSA 59.28, QED 0.29
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VAVMWACIIVWIPI-WCTVFOPTSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 521.2, ALogP 6.32, HBA 6, HBD 1, PSA 59.28, QED 0.25
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: FXVZHGQXWALIBO-IKPAITLHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 5.662 nM (pChEMBL 8.25)
Descriptors: MW 535.22, ALogP 6.71, HBA 6, HBD 1, PSA 59.28, QED 0.22
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in mouse ATt-20 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)SS1)C(N)=O
InChIKey: OWUWTNRTKGNXIY-GINGGRPQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst3 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1004.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCSSCC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: NPEOLRRQBJZIFT-QSEPGMEZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst3 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1060.31
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2c[nH]c(C(=O)O)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LSNCPDOPCVHFBM-GFDUUSBCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst3 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1177.38
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2c[nH]c(C(=O)O)c2)CCSSCC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: OVOKPOUPCJMKAF-AOASHZSCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst3 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1205.43
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-OCZUONHDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human somatostatin receptor type 4 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-YXXMKNPKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-MRUYGLOCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-XQLDPLCWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1079.32
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-JLBWMKLDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-VLIXYCBKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-HPDSAWRDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-NAPJYLFMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-ICTKRFHZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-ACPZUUFISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1CSS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-ICTKRFHZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1CSS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-ACPZUUFISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1CSS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-UAYIBRAQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1CSS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-KABUIKOUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-UAYIBRAQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-KABUIKOUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-DABNOFJPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@H]1SS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-HNPUDBNDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@@H]1SS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-XVEYJZIBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-XILZHTRWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@@H]1CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HZNDTCHPXXGRFB-XQYXZNFASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1135.38