lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3ccc(C(C)(C)N)cc3)n2)cc1
InChIKey: DAKPITMJALLHHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 409.97, ALogP 4.84, HBA 5, HBD 2, PSA 67.07, QED 0.58
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCCC4)cc3)ncc2Cl)cc1
InChIKey: XPLSUUKNUUIIKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436, ALogP 5.37, HBA 5, HBD 2, PSA 67.07, QED 0.52
Compound (SMILES): CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl)cc1
InChIKey: CJSSYVIHFXDFFC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 452, ALogP 4.61, HBA 6, HBD 2, PSA 76.3, QED 0.55
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4ccc(C(C)(C)N)cc4)n3)cc2)CC1
InChIKey: YDKJOUUUDAWZQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 465.05, ALogP 4.52, HBA 6, HBD 2, PSA 70.31, QED 0.54
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3cccs3)n2)cc1
InChIKey: SXGDTPHXBFVMQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.9, ALogP 4.71, HBA 5, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Cc1nc(C)c(-c2nc(Nc3ccc(CCN(C)C)cc3)ncc2Cl)s1
InChIKey: QQQCVHLZASHOEP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 387.94, ALogP 4.72, HBA 6, HBD 1, PSA 53.94, QED 0.66
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: AIEHUMVISDRBPD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3cccc4[nH]ccc34)n2)cc1
InChIKey: MYCZGGLQZWGNBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3ccc4[nH]ccc4c3)n2)cc1
InChIKey: VUJMNSOQVISCPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3ccc4cc[nH]c4c3)n2)cc1
InChIKey: LHOZDNGAEMLEKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3cccc4cc[nH]c34)n2)cc1
InChIKey: RPMFWSSGRKNJRH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.91, ALogP 5.13, HBA 4, HBD 2, PSA 56.84, QED 0.48
Compound (SMILES): CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)cc1
InChIKey: FOMRZRWSFDKYMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.89, ALogP 4.52, HBA 5, HBD 2, PSA 69.73, QED 0.5
Compound (SMILES): CN1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIKey: GFMLSFXYFKGRNS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 446.99, ALogP 4.81, HBA 5, HBD 2, PSA 60.08, QED 0.44
Compound (SMILES): Clc1cnc(Nc2ccc(CCN3CCCC3)cc2)nc1-c1ccc2cc[nH]c2c1
InChIKey: RBWPUACOPXHFHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 417.94, ALogP 5.66, HBA 4, HBD 2, PSA 56.84, QED 0.42
Compound (SMILES): CCN1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4ccc5cc[nH]c5c4)n3)cc2)CC1
InChIKey: LSPQVYOMPRTETO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 461.01, ALogP 5.2, HBA 5, HBD 2, PSA 60.08, QED 0.4
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Br)c2)CC1)c1cccc2ccccc12
InChIKey: USZMCEOIEOTIGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.35, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: XJKGXEWUXUVHHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 378.9, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1
InChIKey: ULICRIREJYIHKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.9, ALogP 4.89, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2cccc(Br)c2)CC1)c1ccc2ccccc2c1
InChIKey: KMQWTBGTEFASGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.35, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Br)cc2)CC1)c1ccc2ccccc2c1
InChIKey: WZCSZVSNRKEGGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.35, ALogP 5, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccc2ccccc2c1
InChIKey: BAYSOSKDAJWQFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 389.45, ALogP 4.14, HBA 4, HBD 1, PSA 75.48, QED 0.53
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: NLDBXSFARMMQPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.48, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: BMENEVRAHJCDMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.48, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1ccccc1CN1CCC(NC(=O)c2ccc3ccccc3c2)CC1
InChIKey: JIGJYOFQTSHTPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 358.49, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1cccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)CC2)c1
InChIKey: ODAYOBXFPHHOMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 358.49, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: RBTINXLOMJSVQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 358.49, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(NC1CCN(Cc2ccccn2)CC1)c1ccc2ccccc2c1
InChIKey: AOJMRZFTTRWBLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.45, ALogP 3.63, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=C(NC1CCN(Cc2cccnc2)CC1)c1ccc2ccccc2c1
InChIKey: KQJONGKWMANDMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.45, ALogP 3.63, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=C(CCCCCC(Cc1ccccc1)C(=O)NO)Nc1ccccc1
InChIKey: DPPQTBNAWODKHL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human HeLaS3 cells preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 45 mins by ELISA
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: MSMWLYVCXWTJMM-JRFVFWCSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.45, ALogP 5.24, HBA 3, HBD 1, PSA 38.05, QED 0.66
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccsc1
InChIKey: CEGTZPFCUQUJQF-PUHATCMVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.51, ALogP 5.55, HBA 4, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1ccsc1
InChIKey: TYVSKDRIADGEGC-HJNYFJLDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 380.49, ALogP 5.16, HBA 4, HBD 1, PSA 38.05, QED 0.68
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC1Cc2ccccc2CN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
InChIKey: BXHDPGPLCWBTJR-OLTOIJSYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effect on human MC1R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1064.26
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: PVCJCCYBNKILDR-FUHNRYBUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effect on human MC1R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1004.21
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1csc2ccccc12
InChIKey: FJQOIKVDJJOXNL-RZFJZAQRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.55, ALogP 6.32, HBA 4, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1csc2ccccc12
InChIKey: FJQOIKVDJJOXNL-RCXJIHSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human HepG2 cells assessed as tyrosine amino transferase activity
Measurement: EC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.55, ALogP 6.32, HBA 4, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: SHVFCFMJFUMOGL-FUHNRYBUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effect on human MC1R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1038.65
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: QUNJOVXJJGQTDV-JREFWSLKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effect on human MC1R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 1054.27
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZPANOUCVWZTSLE-VIONFHLBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human MC1R expressed in HEK293 cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1032.22
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: XQQWCGJGUHJSLR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 510.72, ALogP 7, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChIKey: DJGRPCMFVIBSFC-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.78, ALogP 7.79, HBA 4, HBD 0, PSA 24.94, QED 0.22
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIKey: SUUSHNJKHBMTFM-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 542.72, ALogP 5.48, HBA 6, HBD 0, PSA 43.4, QED 0.28
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1cccc2ccccc12
InChIKey: FWLWRHKXDGEBTC-PKXQUSJVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 424.52, ALogP 6.25, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cccc2ccccc12
InChIKey: FWLWRHKXDGEBTC-KZQOYIJHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human HepG2 cells assessed as tyrosine amino transferase activity
Measurement: EC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.52, ALogP 6.25, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1coc2ccccc12
InChIKey: YJEUJRJKVSDUPL-RZFJZAQRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human HepG2 cells assessed as tyrosine amino transferase activity
Measurement: EC50 = 1624 nM (pChEMBL 5.789999961853027)
Descriptors: MW 414.48, ALogP 5.85, HBA 4, HBD 1, PSA 51.19, QED 0.46
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1coc2ccccc12
InChIKey: YJEUJRJKVSDUPL-RCXJIHSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in human HepG2 cells assessed as tyrosine amino transferase activity
Measurement: EC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 414.48, ALogP 5.85, HBA 4, HBD 1, PSA 51.19, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CCC1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-QOBPCVTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-DWXRJYCRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-WXTAPIANSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@H]1CN(c2ccc3cc(F)ccc3c2)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: RRWISUYOSRHAFZ-QYBDOPJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc3cc(F)ccc3c2)CC1
InChIKey: LSKWSFUPQIOHOG-VWLOTQADSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 433.53, ALogP 3.9, HBA 4, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: WNCRJQLQHVFPBO-PPHZAIPVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 454.57, ALogP 4.02, HBA 5, HBD 1, PSA 82.59, QED 0.63
Compound (SMILES): N#Cc1ccc2c(N3CCN(CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)cccc2c1
InChIKey: IRSJJJFRMIQSOE-SANMLTNESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 82.59, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O
InChIKey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.2, ALogP 4.05, HBA 3, HBD 2, PSA 76.88, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in melanin formation
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 272.25, ALogP -1.43, HBA 7, HBD 5, PSA 119.61, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2O)[nH]c1=O
InChIKey: LLBAPJVAKZDUIA-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 288.31, ALogP 3.29, HBA 3, HBD 2, PSA 76.88, QED 0.76
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: BXGCCZDRUAOMRC-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.64, ALogP 3.89, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: BXGCCZDRUAOMRC-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 457.64, ALogP 3.89, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3C#N)CC2)CC1
InChIKey: PAUUPYPPPJQSIG-ZRZAMGCNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.65, ALogP 3.76, HBA 6, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3C#N)CC2)CC1
InChIKey: PAUUPYPPPJQSIG-YHBQERECSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.65, ALogP 3.76, HBA 6, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3F)CC2)CC1
InChIKey: MMNXGMKPQQFESW-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3F)CC2)CC1
InChIKey: MMNXGMKPQQFESW-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: HEEKUWDLPPDKMK-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.64, ALogP 3.79, HBA 7, HBD 1, PSA 105.02, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: HEEKUWDLPPDKMK-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 502.64, ALogP 3.79, HBA 7, HBD 1, PSA 105.02, QED 0.43
Compound (SMILES): COc1cccc2c1CC(NCCCc1c[nH]c3ccc(F)cc13)CO2
InChIKey: ICGOJGSVVSAUBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 354.43, ALogP 3.84, HBA 3, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4ccc5ncccc5c4C3)c2c1
InChIKey: SUYYHJRBIBNGLJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: IMBDRGLQGCAYLF-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: IMBDRGLQGCAYLF-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3ncccc3c2C1
InChIKey: IAOGMLSADOILPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 417.53, ALogP 5.5, HBA 3, HBD 1, PSA 41.15, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ZDNRYSVLOMAJEZ-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 525.64, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ZDNRYSVLOMAJEZ-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 525.64, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: VZKPTHAFKKTYRC-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: VZKPTHAFKKTYRC-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): Fc1ccc2[nH]cc(CCNC3COc4ccc5ncccc5c4C3)c2c1
InChIKey: RWPZZHXGPZAEAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.42, ALogP 3.99, HBA 3, HBD 2, PSA 49.94, QED 0.58
Compound (SMILES): CCCN(CCc1c[nH]c2ccc(F)cc12)C1COc2ccc3ncccc3c2C1
InChIKey: CQHDSXVWMDCTFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 477.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 403.5, ALogP 5.11, HBA 3, HBD 1, PSA 41.15, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: UHPXZGGJCMUMGZ-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 535.73, ALogP 3.29, HBA 7, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: UHPXZGGJCMUMGZ-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 535.73, ALogP 3.29, HBA 7, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: STAISUAHBRKLLH-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 541.64, ALogP 4.78, HBA 6, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: STAISUAHBRKLLH-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 541.64, ALogP 4.78, HBA 6, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: YJXYZPLPRPNAPZ-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: YJXYZPLPRPNAPZ-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIKey: AOESATFDEMWHLJ-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4c(ccc5ncccc45)C3)c2c1
InChIKey: QAFKQHROGWDLNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5HT reuptake site of rat cortical 5HTT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIKey: AOESATFDEMWHLJ-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: CHYHMJYTWVQCFW-ZRZAMGCNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 501.69, ALogP 4.2, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: CHYHMJYTWVQCFW-YHBQERECSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.69, ALogP 4.2, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: SHLHJQDYUNFBDK-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 505.66, ALogP 4.03, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: SHLHJQDYUNFBDK-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 505.66, ALogP 4.03, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: XRCQNHQVZIQOBE-SZPZYZBQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to human cloned adrenergic alpha-1A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 522.11, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: XRCQNHQVZIQOBE-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 522.11, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MDOKTLACQIDXQG-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 566.56, ALogP 4.66, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MDOKTLACQIDXQG-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 566.56, ALogP 4.66, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: VXZHIQQSDIJVSS-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 555.66, ALogP 4.91, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: VXZHIQQSDIJVSS-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 555.66, ALogP 4.91, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: FFXLCCZAXLBJFW-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 532.66, ALogP 3.8, HBA 8, HBD 1, PSA 114.25, QED 0.38
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: FFXLCCZAXLBJFW-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 532.66, ALogP 3.8, HBA 8, HBD 1, PSA 114.25, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIKey: PNMMHGYXIWNCEE-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 506.11, ALogP 4.85, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIKey: PNMMHGYXIWNCEE-HZCBDIJESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 506.11, ALogP 4.85, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): CCCN1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
InChIKey: IJBUJUGLLLXHLL-UHFFFAOYSA-N
Target: Baculoviral IAP repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O15392
Assay: Binding affinity to recombinant full length N-terminal GST-tagged human survivin expressed in Escherichia coli BL21 incubated for 1 hr under shaking condition by fluorescence microplate reader assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 621.49, ALogP 6.69, HBA 5, HBD 2, PSA 100.43, QED 0.31
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: KAHFZGUOPFFVHW-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 526.53, ALogP 5.19, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: KAHFZGUOPFFVHW-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 526.53, ALogP 5.19, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(Cl)c3F)CC2)CC1
InChIKey: JOQJONDKZULBPP-BGYRXZFFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3F)CC2)CC1
InChIKey: JOQJONDKZULBPP-MXVIHJGJSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIKey: DGLBBHYIYLVQGF-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIKey: DGLBBHYIYLVQGF-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cc(Cl)ccc3F)CC2)CC1
InChIKey: NSNRTJGFOUKUCV-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 1855 nM (pChEMBL 5.730000019073486)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OCC4CC4)CC3)CC2)cc1OC
InChIKey: HBVMKSZWZCERSH-ZRZAMGCNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.7, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OCC3CC3)CC2)CC1
InChIKey: HQURDNFFLCLLLC-ZRZAMGCNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 534.12, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCN(c3ccccc3OCC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: BQRCXSWHZYCROY-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 522.09, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: OCDNDDLEORDHLQ-PSWAGMNNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.67, ALogP 4.03, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: OCDNDDLEORDHLQ-RQNOJGIXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.67, ALogP 4.03, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XOZBPBSXMJMBOL-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.63, ALogP 3.28, HBA 6, HBD 1, PSA 74.77, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XOZBPBSXMJMBOL-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 458.63, ALogP 3.28, HBA 6, HBD 1, PSA 74.77, QED 0.69
Compound (SMILES): COc1ccncc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: KCWSSYYCEGZXTI-OYRHEFFESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.65, ALogP 3.29, HBA 7, HBD 1, PSA 84, QED 0.61
Compound (SMILES): COc1ccncc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: KCWSSYYCEGZXTI-MEMLXQNLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 488.65, ALogP 3.29, HBA 7, HBD 1, PSA 84, QED 0.61
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)CC2)CC1
InChIKey: LASDMXNHWPCZMK-KDURUIRLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 571.97, ALogP 4.7, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)CC2)CC1
InChIKey: LASDMXNHWPCZMK-WGSAOQKQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 571.97, ALogP 4.7, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1
InChIKey: KCHOVCICRIAYSX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain microsome FAAH assessed as reduction in 4-pyren-1-ylbutanoic acid release after 60 mins by reverse phase HPLC-based fluorescence method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 453.59, ALogP 6.87, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1F
InChIKey: LHAHTHILLRCRBM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in H4 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.58, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25