lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C
InChIKey: IPSJLLWTAZLENF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.57, ALogP 4.18, HBA 7, HBD 1, PSA 88.18, QED 0.5
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(N)c3)n2)c(=O)[nH]c1C
InChIKey: VSLRVJBKRNJMHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.41, ALogP 2.63, HBA 7, HBD 2, PSA 110.96, QED 0.7
Compound (SMILES): CCN(CC)CCCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C
InChIKey: IRLVKSQKZPUCOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 454.6, ALogP 4.57, HBA 7, HBD 1, PSA 88.18, QED 0.36
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(NCC(C)C)c3)n2)c(=O)[nH]c1C
InChIKey: DIWRYQKRDLUVMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.52, ALogP 4.11, HBA 7, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(NCCN(CC)CC)c3)n2)c(=O)[nH]c1C
InChIKey: KSIJGQVGLOGHKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 455.58, ALogP 3.8, HBA 8, HBD 2, PSA 100.21, QED 0.45
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(NC)c3)n2)c(=O)[nH]c1C(C)C
InChIKey: IZOFFSRJFXHBHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.49, ALogP 3.9, HBA 7, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccnc(OC)c3)n2)c(=O)[nH]c1C(C)C
InChIKey: MIADYWDEYBVZMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.47, ALogP 3.87, HBA 7, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C
InChIKey: MUDAPTILNSVOOR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(F)(F)F
InChIKey: UEXWDCGIVHMHJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 11489 nM (pChEMBL 4.940000057220459)
Descriptors: MW 395.36, ALogP 3.76, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1CC
InChIKey: TVRXNAHDMVOXOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 355.42, ALogP 3.3, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CCCc1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCC
InChIKey: CQGFDYLOZSKCBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 369.45, ALogP 3.69, HBA 6, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCCc1ccccc1
InChIKey: NQORLXIULOFSFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.54, ALogP 5.08, HBA 6, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C
InChIKey: JIPCPCOVWLXHPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.45, ALogP 3.86, HBA 6, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C1CC1
InChIKey: QBZJAAYUTYAIBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.43, ALogP 3.61, HBA 6, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1COCc1ccccc1
InChIKey: BFTWSRLZLPPTHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.52, ALogP 4.45, HBA 7, HBD 1, PSA 94.17, QED 0.4
Compound (SMILES): CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCCN1CCCC1
InChIKey: SVZINFYUFRYAEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 438.55, ALogP 3.94, HBA 7, HBD 1, PSA 88.18, QED 0.56
Compound (SMILES): CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OC1CCN(C)CC1
InChIKey: FNPZUYFPPNXJHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25 assessed as histone h1 phosphorylation in presence of ATP
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.55, ALogP 3.93, HBA 7, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): COC(=O)[C@@H](CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: MPTQZGWUMPLUNN-MRXNPFEDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 483.08, ALogP 5.47, HBA 7, HBD 1, PSA 79.19, QED 0.38
Compound (SMILES): CSCC[C@@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1)C(=O)O
InChIKey: NJFSHYUYVDCQOH-OAHLLOKOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 469.05, ALogP 5.38, HBA 6, HBD 2, PSA 90.19, QED 0.48
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: HBIZYEFSDLQLDA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.91, ALogP 5.62, HBA 5, HBD 0, PSA 50.09, QED 0.51
Compound (SMILES): NCCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: FQPKIJJOVFKDLD-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 475.49, ALogP 2.38, HBA 6, HBD 4, PSA 144.74, QED 0.29
Compound (SMILES): NCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: MCOSCXHFRIEKOB-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 461.46, ALogP 1.99, HBA 6, HBD 4, PSA 144.74, QED 0.31
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNC1=NCCCN1
InChIKey: ANGDPTFGRFDVLH-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 543.57, ALogP 1.97, HBA 8, HBD 5, PSA 155.14, QED 0.21
Compound (SMILES): Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2N)c1
InChIKey: MMTMLJZCVSAZFC-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 566.6, ALogP 4.24, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1
InChIKey: HUIVUZCGJQLTSS-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 608.64, ALogP 4.61, HBA 7, HBD 4, PSA 146.72, QED 0.19
Compound (SMILES): Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCN)c1
InChIKey: AIBKMZWFGWJRQW-LJAQVGFWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 755.81, ALogP 3.6, HBA 11, HBD 5, PSA 200.43, QED 0.08
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNC1=NCCCN1
InChIKey: WVVNTARUPZRDCO-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 557.6, ALogP 2.36, HBA 8, HBD 5, PSA 155.14, QED 0.2
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccccn1
InChIKey: ZKGCNKVDPWEGNL-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 538.55, ALogP 3.54, HBA 7, HBD 4, PSA 143.64, QED 0.2
Compound (SMILES): Cc1cccc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2N)n1
InChIKey: IALCADUNFMACEG-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.6, ALogP 4.24, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCOCCOCCOCCN)c1
InChIKey: NXLUFIUFDMMQQF-DHUJRADRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 887.97, ALogP 3.65, HBA 14, HBD 5, PSA 228.12, QED 0.06
Compound (SMILES): COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1
InChIKey: OMISPTOHCAHRQR-PMERELPUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 770.82, ALogP 4.29, HBA 11, HBD 4, PSA 183.64, QED 0.09
Compound (SMILES): N=C(N)NCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: LICKHERMNUKXHP-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 503.5, ALogP 1.51, HBA 6, HBD 6, PSA 180.62, QED 0.12
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1ccccn1
InChIKey: AEFPUSNNPXBSKD-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 552.58, ALogP 3.93, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): N=C(N)NCCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: NENWIXCUUFUHIH-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.53, ALogP 1.9, HBA 6, HBD 6, PSA 180.62, QED 0.11
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: LRJXQAWFNQBGLZ-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 140.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 578.61, ALogP 4.03, HBA 7, HBD 4, PSA 143.64, QED 0.2
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCc1ccc2c(n1)NCCC2
InChIKey: GFGRBKXJVOAPLF-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 592.64, ALogP 4.42, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: WGHOQSIOKMBZIJ-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 620.65, ALogP 4.4, HBA 7, HBD 4, PSA 146.72, QED 0.22
Compound (SMILES): NCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIKey: MKIOVSFGHYIVDB-LJAQVGFWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 782.84, ALogP 3.26, HBA 12, HBD 6, PSA 212.46, QED 0.08
Compound (SMILES): NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIKey: OSNKDBJRGIQKQV-DHUJRADRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 915, ALogP 3.31, HBA 15, HBD 6, PSA 240.15, QED 0.05
Compound (SMILES): COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIKey: OTGFOVKWHHNDHF-PMERELPUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 797.85, ALogP 3.95, HBA 12, HBD 5, PSA 195.67, QED 0.08
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: LRJXQAWFNQBGLZ-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human Integrin alpha5beta3 receptors expressed in HOP cells assessed as cell attachment after 30 mins by colorimetric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 578.61, ALogP 4.03, HBA 7, HBD 4, PSA 143.64, QED 0.2
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: LZPDVGLUWXGLPV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.85, ALogP 5.14, HBA 4, HBD 1, PSA 61.09, QED 0.78
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CCc3ccccc3F)CC2)n1
InChIKey: XXXWHRRPNACCJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.28, ALogP 2.32, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CCc3cccc(F)c3)CC2)n1
InChIKey: MMCDYTKWOGXBIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 395.28, ALogP 2.32, HBA 4, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)n1
InChIKey: PXRJQDMVHMRAGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.73, ALogP 2.84, HBA 4, HBD 0, PSA 41.37, QED 0.78
Compound (SMILES): COc1ccc(CCN2CCN(C(=O)c3nn(C)cc3Br)CC2)cc1
InChIKey: HGDAGLUEBPHHHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.31, ALogP 2.19, HBA 5, HBD 0, PSA 50.6, QED 0.76
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(F)cc3F)CC2)n1
InChIKey: AIIXEXZEELKXDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.27, ALogP 2.46, HBA 4, HBD 0, PSA 41.37, QED 0.77
Compound (SMILES): Fc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: KREPMUWCVWQPGH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 281.3, ALogP 4.62, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: HLHANIQYBLFGAN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 293.34, ALogP 4.49, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1
InChIKey: AEUAONZGDPXIKM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 360.46, ALogP 5.69, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: HFWJKNRNBYZHCT-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 5.83, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1NC(=O)OC(C)(C)C
InChIKey: YDMMUPHRKXXENU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 7.03, HBA 5, HBD 2, PSA 89.55, QED 0.41
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)C(=O)[C@H]4O[C@]43[C@@]21C
InChIKey: NEYCGDYQBQONFC-GGPFZBFUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 466.57, ALogP 4.63, HBA 6, HBD 0, PSA 86.11, QED 0.47
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1
InChIKey: APLCVMGPRRUYPZ-JOCHJYFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 385.4, ALogP 4.75, HBA 4, HBD 1, PSA 76.69, QED 0.7
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccc(F)cc2)cc1
InChIKey: APLCVMGPRRUYPZ-QFIPXVFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.4, ALogP 4.75, HBA 4, HBD 1, PSA 76.69, QED 0.7
Compound (SMILES): O=C(O)c1ccc(C2=NN(c3ccccc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: QVBALTUFBKAWIY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 360.39, ALogP 4.88, HBA 3, HBD 1, PSA 52.9, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: WJMVKHRLFFCIHD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.45, ALogP 5.06, HBA 5, HBD 1, PSA 79.2, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc3c(c2)COC3(CCCN(C)C)c2ccc(F)cc2)c1
InChIKey: IKWQFLAKQWTTGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 405.51, ALogP 5.62, HBA 3, HBD 0, PSA 21.7, QED 0.51
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(Cl)c(Cl)c3)ccc21
InChIKey: QYLDPHCXTPAKIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 444.38, ALogP 6.92, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cc(F)cc(F)c3)ccc21.O=C(O)C(=O)O
InChIKey: GRRHLOMWRJXMGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 411.47, ALogP 5.89, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CCc3ccccc3)ccc21
InChIKey: NMJZDFFOZAPXQB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.54, ALogP 5.73, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1C(=O)CCC2
InChIKey: UNIXJJWURDPXLK-QINSGFPZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 378.43, ALogP 3.52, HBA 4, HBD 2, PSA 88.26, QED 0.62
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: LBWUWJYNGRWEPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.56, ALogP 4.14, HBA 6, HBD 2, PSA 97.03, QED 0.63
Compound (SMILES): CNC(=O)C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: YWZHJKWKWVSCSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.58, ALogP 4.4, HBA 6, HBD 2, PSA 83.04, QED 0.61
Compound (SMILES): O=C(NC1CCNCC1)C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: KOUMYNHGYBRABF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.69, ALogP 4.52, HBA 7, HBD 3, PSA 95.07, QED 0.45
Compound (SMILES): O=C(NCCN1CCCC1)C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1
InChIKey: WODNONNHFKQLKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.72, ALogP 4.86, HBA 7, HBD 2, PSA 86.28, QED 0.43
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)c1
InChIKey: WZFZJBLMKXXFQH-VAWYXSNFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)cc1
InChIKey: ROSLASNGQXLYNJ-SDNWHVSQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1cccc(-n2c(/C=C/c3ccccc3[N+](=O)[O-])nc3ccccc3c2=O)c1
InChIKey: YJLRQUGTWVZNRR-OUKQBFOZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 413.39, ALogP 4.16, HBA 6, HBD 1, PSA 115.33, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc4ccccc4c3)nc3ccccc3c2=O)cc1
InChIKey: BZHUTPPIGZFJFB-MHWRWJLKSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 418.45, ALogP 5.41, HBA 4, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): COc1ccc2cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccc(C(=O)O)cc3)ccc2c1
InChIKey: RWASLWQKJGIXES-VIZOYTHASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 448.48, ALogP 5.42, HBA 5, HBD 1, PSA 81.42, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)cc1
InChIKey: RXTLLNBJPBKVHH-SAPNQHFASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.45, ALogP 5.41, HBA 4, HBD 1, PSA 72.19, QED 0.42
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(C(=O)c3nn(C)cc3Br)CC1)CCCC2
InChIKey: KLCDMMMAPKLOJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.38, ALogP 1.38, HBA 7, HBD 0, PSA 76.26, QED 0.69
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)n1
InChIKey: BXCPIIVQUYLJHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.31, ALogP 1.24, HBA 6, HBD 0, PSA 78.75, QED 0.66
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: WHQBXIJBXXREON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 409.26, ALogP 1.96, HBA 5, HBD 0, PSA 58.44, QED 0.73
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3F)CC2)n1
InChIKey: ZDLXLRYZJLTEER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.25, ALogP 2.1, HBA 5, HBD 0, PSA 58.44, QED 0.7
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccccc3F)CC2)n1
InChIKey: PZHSIJXZOOBNJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.26, ALogP 1.96, HBA 5, HBD 0, PSA 58.44, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1NC(=O)OC(C)(C)C
InChIKey: DLQHWNSLQWGFGH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 5.7, HBA 4, HBD 1, PSA 60.45, QED 0.61
Compound (SMILES): c1cc(Cc2ccc(-c3ccsc3)cc2)ccn1
InChIKey: JZVKRZVTIHAZFG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 251.35, ALogP 4.4, HBA 2, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1csc(-c2ccc(Cc3ccncc3)cc2)c1
InChIKey: ORQOALYZYXEWJV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 251.35, ALogP 4.4, HBA 2, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1cc(Cc2ccc(-c3ccc4[nH]ccc4c3)cc2)ccn1
InChIKey: VVBPUVXDCLUNKF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 284.36, ALogP 4.82, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3ccc(Cc4ccncc4)cc3)ccc2c1
InChIKey: XDUUJWUQYXFHEK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.41, ALogP 5.5, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): Oc1ccc2cc(-c3ccc(Cc4ccncc4)cc3)ccc2c1
InChIKey: OCQPVXWUPNNJIV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 311.38, ALogP 5.2, HBA 2, HBD 1, PSA 33.12, QED 0.56
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KZUDZUZMYZXWMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 370.45, ALogP 5.4, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCCc1nc2cc(Br)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: QTTGIDDWMFMEJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of Gal4-tagged human PPARgamma expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.35, ALogP 6.16, HBA 3, HBD 1, PSA 55.12, QED 0.38
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ZEYIZECLDRGABH-YTLFQUOJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 796.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 910.12, ALogP 4.97, HBA 16, HBD 3, PSA 216.47, QED 0.08
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: SVPPYXRDCMLVCS-ZDWMMQFTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 924.15, ALogP 5.36, HBA 16, HBD 3, PSA 216.47, QED 0.07
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: TYTXOQRHPHSGAQ-SCNQDDDRSA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 938.18, ALogP 5.75, HBA 16, HBD 3, PSA 216.47, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: YCTGEAPAXFTUMC-FMXQELKESA-N
Target: Histone deacetylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9XYC7
Assay: Inhibition of Plasmodium falciparum HDAC1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 952.2, ALogP 6.14, HBA 16, HBD 3, PSA 216.47, QED 0.05
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
InChIKey: ZGZSTYPWLYTVAD-ABGCUVEISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 966.23, ALogP 6.53, HBA 16, HBD 3, PSA 216.47, QED 0.05
Compound (SMILES): O=C(O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(F)cc3)C2)cc1
InChIKey: RVYHOKLRSZIEPF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.4, ALogP 4.58, HBA 4, HBD 2, PSA 90.2, QED 0.65
Compound (SMILES): COc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: HFIXZIZXNSWXRT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.41, ALogP 4.89, HBA 4, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)cc1F
InChIKey: GRGPWCHYVPGUEY-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 403.39, ALogP 4.89, HBA 4, HBD 1, PSA 76.69, QED 0.67
Compound (SMILES): N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)CC2c2ccc(F)cc2)c(F)c1
InChIKey: CZAXGYVIHGFTGE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-tagged mineralocorticoid receptor expressed in human Huh7 cells by luciferase reporter gene assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.39, ALogP 4.89, HBA 4, HBD 1, PSA 76.69, QED 0.67
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(F)c3)ccc21
InChIKey: GPRNOKUZUDPQPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 393.48, ALogP 5.75, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3cccc(Cl)c3)ccc21
InChIKey: DVLRTIHPXYOHAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 409.93, ALogP 6.26, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccc(Cl)cc3)ccc21
InChIKey: RAYIEESUEYVCGS-SNAWJCMRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 435.97, ALogP 6.77, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2c(-c3ccccc3)cccc21
InChIKey: WZFRILPOLZMIQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem by scintillation counting
Measurement: Ki = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 375.49, ALogP 5.61, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCOC(=O)CCc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)CCC2
InChIKey: QRXBIMZQMNMXMH-PTNGSMBKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.42, ALogP 3.66, HBA 4, HBD 2, PSA 88.26, QED 0.6
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccccc32)[nH]c2c1C(=O)CCC2
InChIKey: MMGOTJIEBBQFCL-RAXLEYEMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.37, ALogP 3.04, HBA 3, HBD 3, PSA 99.26, QED 0.74
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)CCC2
InChIKey: WMBHFEGLMDPHMG-LCYFTJDESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 368.36, ALogP 3.18, HBA 3, HBD 3, PSA 99.26, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2c([nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2CCC(=O)O)C1
InChIKey: CSGJTEYSKUXNMF-ZSOIEALJSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant aurora A
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 396.42, ALogP 3.82, HBA 3, HBD 3, PSA 99.26, QED 0.68
Compound (SMILES): O=C(C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1)N1CCC(O)CC1
InChIKey: BLNGFNJDCGJBOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.67, ALogP 4.64, HBA 7, HBD 2, PSA 94.48, QED 0.51
Compound (SMILES): NCC(=O)N1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: ODSGBOBNCVJRCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.54, ALogP 1.89, HBA 8, HBD 2, PSA 109.5, QED 0.61
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: KDAMKKZQWJAXRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.53, ALogP 2.98, HBA 7, HBD 2, PSA 106.26, QED 0.64
Compound (SMILES): CCNC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIKey: PCYFLHMWWBXNAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.58, ALogP 3.64, HBA 7, HBD 2, PSA 92.27, QED 0.58
Compound (SMILES): COc1ccc(-n2c(/C=C/c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: RUAUFKMIDMBAPB-OVCLIPMQSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2B receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 399.41, ALogP 4.47, HBA 6, HBD 0, PSA 87.26, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-n2c(/C=C/c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1
InChIKey: PPYCLGKXKHJXMI-WUXMJOGZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 426.43, ALogP 4.03, HBA 6, HBD 1, PSA 90.65, QED 0.53
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1-c1ccccc1
InChIKey: DLFPOODQJJMTHD-OUKQBFOZSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat recombinant NR1-NR2A receptor expressed in Xenopus oocytes at holding potential of -40mV by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.37, ALogP 3.95, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIKey: OEQCWJRAIYMJTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.27, ALogP 2.84, HBA 5, HBD 0, PSA 58.44, QED 0.66
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1
InChIKey: RVWHJEXFBMRDTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.27, ALogP 2.72, HBA 6, HBD 0, PSA 67.67, QED 0.62
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCN(CC(O)c3ccc(F)cc3)CC2)n1
InChIKey: JNDVWGDRNWQCLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.28, ALogP 1.81, HBA 5, HBD 1, PSA 61.6, QED 0.83
Compound (SMILES): CO/N=C(/CN1CCN(C(=O)c2nn(C)cc2Br)CC1)c1ccc(F)cc1
InChIKey: FDUKUFJFCLLMNB-JWGURIENSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 438.3, ALogP 2.13, HBA 6, HBD 0, PSA 62.96, QED 0.53
Compound (SMILES): Cn1ccc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIKey: SGCIVAJSWROLHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.36, ALogP 1.2, HBA 5, HBD 0, PSA 58.44, QED 0.79