lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3[nH]nnc3c2)[nH]1
InChIKey: DJBFEKVYYHLZHK-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.54, ALogP 2.97, HBA 7, HBD 4, PSA 141.34, QED 0.27
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cccnc3c2)[nH]1
InChIKey: KZAHLEHIMLMLJK-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.58, ALogP 4.25, HBA 6, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccncc3c2)[nH]1
InChIKey: NRYKILDGMFMLEQ-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.58, ALogP 4.25, HBA 6, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(C(F)(F)F)ncc3c2)[nH]1
InChIKey: PLJACKNVABMCDJ-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 530.58, ALogP 5.27, HBA 6, HBD 3, PSA 112.66, QED 0.24
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(OC)ncc3c2)[nH]1
InChIKey: VJGFGCINFNGXCT-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.61, ALogP 4.26, HBA 7, HBD 3, PSA 121.89, QED 0.27
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccnc(OC)c3c2)[nH]1
InChIKey: FQHSWVQKHJWUBA-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.61, ALogP 4.26, HBA 7, HBD 3, PSA 121.89, QED 0.27
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIKey: AVLDRTSLBWHKLU-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 487.63, ALogP 5.37, HBA 5, HBD 3, PSA 99.77, QED 0.25
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3cscn3)cc2)[nH]1
InChIKey: SKPOFHNZJWZCMX-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 494.65, ALogP 4.82, HBA 7, HBD 3, PSA 112.66, QED 0.26
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIKey: BGNHMEHXGGQEJV-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.59, ALogP 3.89, HBA 7, HBD 3, PSA 117.59, QED 0.28
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1
InChIKey: UFQDUCIOZJEAJB-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 477.59, ALogP 4.09, HBA 6, HBD 4, PSA 128.45, QED 0.24
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cc3ccccc3[nH]c2=O)[nH]1
InChIKey: UKMPXUAVPVLORA-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 expressed in insect cells preincubated for 10 mins followed by addition of FLUOR DE LYS as fluorescent substrate measured after 1 hr by spectrophotometry
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 478.58, ALogP 3.54, HBA 6, HBD 4, PSA 132.63, QED 0.26
Compound (SMILES): Cc1cc(C)c(Nc2ccc(Cl)c(Cl)c2)c(C)c1
InChIKey: MWYQCYREPKMSBV-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 280.2, ALogP 5.66, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): Cc1cc(C)c(Nc2c(C)cc(Cl)cc2Cl)c(C)c1
InChIKey: UGMNCFLALUJTPI-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.23, ALogP 5.97, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Cc1cc(C)c(Nc2cc(F)cc(F)c2)c(C)c1
InChIKey: OPFXNBWVUTWVEY-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 247.29, ALogP 4.63, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Cc1cc(C)c(Nc2ccc(F)c(F)c2)c(C)c1
InChIKey: KHTIKBLGKGMBMT-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 247.29, ALogP 4.63, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Cc1cc(C)c(Nc2cc(F)cc(Cl)c2)c(C)c1
InChIKey: IGHBLBSTXAVZEU-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 263.74, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Cc1cc(C)c(Nc2ccc(Cl)c(F)c2)c(C)c1
InChIKey: GXOMRVTZESPVKV-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 263.74, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Cc1cc(C)c(Nc2ccc(F)c(Cl)c2)c(C)c1
InChIKey: SXSXOVFYYAUFOE-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 263.74, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1Br
InChIKey: QJJQUQTVHNLXRY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 494.41, ALogP 3.03, HBA 5, HBD 3, PSA 87.82, QED 0.42
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc2c(c1)OCO2
InChIKey: YSQZTBFNBHORGT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 441.53, ALogP 1.86, HBA 7, HBD 3, PSA 106.28, QED 0.46
Compound (SMILES): Cc1cccc(C)c1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: NQJAQUQDUQZJDT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.57, ALogP 2.75, HBA 5, HBD 3, PSA 87.82, QED 0.48
Compound (SMILES): Cc1ccc(C)c(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c1C
InChIKey: DUOWUNJYYPBDOW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 996.1 nM (pChEMBL 6)
Descriptors: MW 439.6, ALogP 3.06, HBA 5, HBD 3, PSA 87.82, QED 0.47
Compound (SMILES): Cc1cc(C)c(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c(C)c1
InChIKey: GEJDAWYRSPAFCX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 439.6, ALogP 3.06, HBA 5, HBD 3, PSA 87.82, QED 0.47
Compound (SMILES): Cc1ccccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: RHOLYPCFUBNRPR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 411.55, ALogP 2.44, HBA 5, HBD 3, PSA 87.82, QED 0.49
Compound (SMILES): CCc1ccccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: CVTZKWHCHWHUNF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 425.57, ALogP 2.69, HBA 5, HBD 3, PSA 87.82, QED 0.46
Compound (SMILES): COc1ccccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: RKHBPDFPBLQPEZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.55, ALogP 2.14, HBA 6, HBD 3, PSA 97.05, QED 0.45
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCc1ccccc1
InChIKey: REJMTGCSIUAMRO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 503.64, ALogP 3.71, HBA 6, HBD 3, PSA 97.05, QED 0.29
Compound (SMILES): COc1ccc(F)cc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: XXRLWGZUQOSESC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 445.54, ALogP 2.28, HBA 6, HBD 3, PSA 97.05, QED 0.43
Compound (SMILES): COc1cc(F)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: QOIHMWKAVCOQSF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.54, ALogP 2.28, HBA 6, HBD 3, PSA 97.05, QED 0.43
Compound (SMILES): COc1cc(Cl)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: XGKGHBWGXPJYLK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 196.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 461.99, ALogP 2.79, HBA 6, HBD 3, PSA 97.05, QED 0.42
Compound (SMILES): COc1cc(Br)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: DOTZWXOJVYIZBJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 506.44, ALogP 2.9, HBA 6, HBD 3, PSA 97.05, QED 0.38
Compound (SMILES): COc1cc(C)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: DZYBJTLUOQNDRI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 441.57, ALogP 2.45, HBA 6, HBD 3, PSA 97.05, QED 0.44
Compound (SMILES): CCc1ccc(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c(OC)c1
InChIKey: PFIXDWMGJBBKLT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.6, ALogP 2.7, HBA 6, HBD 3, PSA 97.05, QED 0.4
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1OCC(F)(F)F
InChIKey: BRSPJIFNHOLFQU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.53, ALogP 3.21, HBA 6, HBD 3, PSA 97.05, QED 0.28
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: QJLFFFPWEZNFJB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 529.99, ALogP 3.72, HBA 6, HBD 3, PSA 97.05, QED 0.34
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Br)ccc1OCC(F)(F)F
InChIKey: RWDAFKHZHMRDPE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 574.44, ALogP 3.83, HBA 6, HBD 3, PSA 97.05, QED 0.32
Compound (SMILES): CCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c1
InChIKey: UOWAXGFANRXZNS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 523.6, ALogP 3.63, HBA 6, HBD 3, PSA 97.05, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2N)[nH]1
InChIKey: WNFPWRDKGWWFKH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 339.42, ALogP 3.09, HBA 5, HBD 3, PSA 96.69, QED 0.49
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2N)[nH]1
InChIKey: YRQLWAJVCWHDPN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.45, ALogP 3.35, HBA 5, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3N)[nH]2)cc1
InChIKey: XWCNMIUIOIZJDM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.51, ALogP 4.13, HBA 5, HBD 3, PSA 96.69, QED 0.4
Compound (SMILES): Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Cl)[nH]1
InChIKey: IUMHAHIOGIRMGX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 359.84, ALogP 3.44, HBA 5, HBD 3, PSA 96.69, QED 0.48
Compound (SMILES): Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]1
InChIKey: IQYUPTZODOOZAZ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 359.84, ALogP 3.44, HBA 5, HBD 3, PSA 96.69, QED 0.48
Compound (SMILES): O=C(O)[C@H](S)c1ccccc1
InChIKey: QYIGFZOHYGYBLX-SSDOTTSWSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P14488
Assay: Competitive inhibition of Bacillus cereus 569/H/9 metallo-beta-lactamase Bc2 expressed in Escherichia coli GI724 cells using nitrocefin as substrate by spectrometry method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 168.22, ALogP 1.74, HBA 2, HBD 2, PSA 37.3, QED 0.66
Compound (SMILES): O=C(O)[C@@H](S)c1ccccc1
InChIKey: QYIGFZOHYGYBLX-ZETCQYMHSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P14488
Assay: Competitive inhibition of Bacillus cereus 569/H/9 metallo-beta-lactamase Bc2 expressed in Escherichia coli GI724 cells using nitrocefin as substrate by spectrometry method
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 168.22, ALogP 1.74, HBA 2, HBD 2, PSA 37.3, QED 0.66
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-MSOLQXFVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-HU-243 from CB1 receptor in Sabra rat brain synaptosomes after 90 mins
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(C2CCCCC2)c(O)c1
InChIKey: UJVPRUIRHMYRRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55940 from human CB1 receptor after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 318.5, ALogP 6.39, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIKey: TUXCPGXDTVELQJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as supercoiling of relaxed pNO1 plasmid after 30 mins by SybrGOLD staining based fluorescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 431.04, ALogP 2.82, HBA 3, HBD 4, PSA 111.29, QED 0.56
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc(C#N)cc2)CC1
InChIKey: MYTIWRBFLOWQGL-AOYPEHQESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF using formyl-methionine-alanine-serine as substrate assessed as increase in NADH levels by microtiter ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 525.69, ALogP 3.21, HBA 6, HBD 3, PSA 125.77, QED 0.23
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2cc(F)c(F)cc2F)CC1
InChIKey: SCVZUKPARGIVBE-CJFMBICVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF using formyl-methionine-alanine-serine as substrate assessed as increase in NADH levels by microtiter ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.65, ALogP 3.76, HBA 5, HBD 3, PSA 101.98, QED 0.17
Compound (SMILES): Cc1cc(C)c(Nc2ccc(C)c(Cl)c2)c(C)c1
InChIKey: QNDLVRFBVGHBEE-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 259.78, ALogP 5.32, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Cc1cc(C)c(Nc2cccc(Cl)c2C)c(C)c1
InChIKey: COHXBRSZZSXMEP-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of EPAC2 (unknown origin) assessed as reduction in cAMP-mediated guanine nucleotide exchange factor activity in presence of C-terminal truncated Rap1B (1 to 167 residues)-BODIPY-GDP by microplate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 259.78, ALogP 5.32, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Cc1cc(C)c(Nc2cc(Cl)ccc2C)c(C)c1
InChIKey: UCVYIKNTCJQQAZ-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.78, ALogP 5.32, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Cc1cc(C)c(Nc2cc(Cl)cc(C(F)(F)F)c2)c(C)c1
InChIKey: HZQKLNQYONPNKI-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.75, ALogP 6.03, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Cc1cc(C)c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1
InChIKey: FLFWWGQQNBDVES-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of EPAC2 (unknown origin) assessed as reduction in cAMP-mediated guanine nucleotide exchange factor activity in presence of C-terminal truncated Rap1B (1 to 167 residues)-BODIPY-GDP by microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.75, ALogP 6.03, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Cc1cc(C)c(Nc2cccc(Br)c2)c(C)c1
InChIKey: NLWUSLOFNWJNHX-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.2, ALogP 5.12, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cc1cc(C)c(Nc2ccc(Br)cc2)c(C)c1
InChIKey: OQRLNPXDXJQSKY-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.2, ALogP 5.12, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cc1cc(C)c(Nc2cccc(F)c2)c(C)c1
InChIKey: IOXMYHSMXGNYCT-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 229.3, ALogP 4.49, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Cc1cc(C)c(Nc2cc(Cl)c(Cl)c(Cl)c2)c(C)c1
InChIKey: GKCGPBLQIMRDDL-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.64, ALogP 6.32, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): Cc1cc(C)c(Nc2cc(F)c(F)c(F)c2)c(C)c1
InChIKey: SLXJKYFCTMSWMQ-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.28, ALogP 4.77, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Cc1cc(C)c(Nc2c(F)cc(F)cc2F)c(C)c1
InChIKey: PWUVKCAQQSIGOU-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 265.28, ALogP 4.77, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Cc1cc(C)c(Nc2cccc(C)c2C)c(C)c1
InChIKey: ASLCZJKIPFFJAI-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 239.36, ALogP 4.97, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1ccc(Nc2c(C)cc(C)cc2C)c(C)c1
InChIKey: YEKIIHWQKOEGRL-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 239.36, ALogP 4.97, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cc(C)c(Nc2cc(C)ccc2C)c(C)c1
InChIKey: RZBBTZWGRNBWSS-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 239.36, ALogP 4.97, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cc(C)cc(Nc2c(C)cc(C)cc2C)c1
InChIKey: QAONNSZQDRNXRV-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 239.36, ALogP 4.97, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cc(C)c(Nc2ccc3c(c2)CCC3)c(C)c1
InChIKey: HTKSTTQEFHAYLK-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 251.37, ALogP 4.84, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Cc1cc(C)c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1
InChIKey: UFLGBCWVIPFMCQ-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of EPAC2 (unknown origin) assessed as reduction in cAMP-mediated guanine nucleotide exchange factor activity in presence of C-terminal truncated Rap1B (1 to 167 residues)-BODIPY-GDP by microplate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.3, ALogP 6.39, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CCc1cccc(Nc2c(C)cc(C)cc2C)c1
InChIKey: GLRSBLNBXJGMMC-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 239.36, ALogP 4.92, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Cc1cc(C)c(Nc2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: APPWDUAMLFWYAD-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.3, ALogP 5.37, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1cc(C)c(Nc2c(C)cc(C)cc2C)c(C)c1
InChIKey: HSXWOKPAUZMPML-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of EPAC2 (unknown origin) assessed as reduction in cAMP-mediated guanine nucleotide exchange factor activity in presence of C-terminal truncated Rap1B (1 to 167 residues)-BODIPY-GDP by microplate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 253.39, ALogP 5.28, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): COc1cccc(Nc2c(C)cc(C)cc2C)c1
InChIKey: VFCZKTCPEPGZED-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 241.33, ALogP 4.36, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Cc1cc(C)c(Nc2cccc(O)c2)c(C)c1
InChIKey: SHLAKQCBWVWGQF-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 227.31, ALogP 4.06, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): Cc1cc(C)c(Nc2cccc(N)c2)c(C)c1
InChIKey: ZZCBZVPSBSERTB-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 226.32, ALogP 3.94, HBA 2, HBD 2, PSA 38.05, QED 0.76
Compound (SMILES): Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIKey: NSGAFVFYXLWWOI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOP receptor (unknown origin) at 10 uM
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.33, ALogP 2.76, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CC(C)Oc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIKey: HSIMALJPTPODBC-PTGPVQHPSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 506.56, ALogP 2.09, HBA 11, HBD 5, PSA 160.8, QED 0.24
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)cc1O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AHLIJPWOPNMWJJ-WGQQHEPDSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.48, ALogP 1, HBA 11, HBD 6, PSA 171.8, QED 0.24
Compound (SMILES): COc1cc(-c2ccccc2)ccc1CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YQVGUOCVZHFMRS-ZDXOVATRSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.51, ALogP 1.31, HBA 11, HBD 5, PSA 160.8, QED 0.26
Compound (SMILES): CCOc1cc(-c2ccccc2)ccc1CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ANNMLIUOQCBBPE-UMCMBGNQSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 492.54, ALogP 1.7, HBA 11, HBD 5, PSA 160.8, QED 0.24
Compound (SMILES): CC(C)Oc1cc(-c2ccccc2)ccc1CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QZYXFEIVPDFTGR-PTGPVQHPSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 506.56, ALogP 2.09, HBA 11, HBD 5, PSA 160.8, QED 0.24
Compound (SMILES): COC(=O)COc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIKey: HKPZZIIGGURDLW-PXOHRUDZSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 536.55, ALogP 0.85, HBA 13, HBD 5, PSA 187.1, QED 0.19
Compound (SMILES): NC(=O)COc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIKey: XLLWHNLRPAWRFN-FGSUIDRYSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62773
Assay: Inhibition of rat CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.53, ALogP 0.16, HBA 12, HBD 6, PSA 203.89, QED 0.18
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QEZUKUJCUSTRKG-UMCMBGNQSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62773
Assay: Inhibition of rat CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.54, ALogP 0.67, HBA 12, HBD 6, PSA 181.03, QED 0.19
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VTLIALLBFGPVSI-PTGPVQHPSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62773
Assay: Inhibition of rat CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 522.56, ALogP 1.06, HBA 12, HBD 6, PSA 181.03, QED 0.16
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XMZYIJLWLZIWIH-HUBRGWSESA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62773
Assay: Inhibition of rat CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 536.59, ALogP 1.45, HBA 12, HBD 6, PSA 181.03, QED 0.15
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YWOQFHOCHDNXBB-VBHAUSMQSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62773
Assay: Inhibition of rat CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 550.62, ALogP 1.84, HBA 12, HBD 6, PSA 181.03, QED 0.14
Compound (SMILES): O=c1[nH]cnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BEAUJEFXKBAGNO-HUBRGWSESA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.57, ALogP 1.16, HBA 11, HBD 6, PSA 174.98, QED 0.15
Compound (SMILES): OCCCCOc1cc(CNc2nc3ccccc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIKey: CDQGWLIHAIYKAX-BIYDSLDMSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62773
Assay: Inhibition of rat CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.6, ALogP 3.08, HBA 9, HBD 5, PSA 129.23, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AKFPNHBCTQHOOY-GWLVHCPYSA-N
Target: Caveolin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q03135
Assay: Binding affinity to human CAV (1 to 104 residues) expressed in Escherichia coli BL21-DE3 by isothermal titration calorimetric analysis
Measurement: Kd > 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 4387.01
Compound (SMILES): C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: QJLFFFPWEZNFJB-MRXNPFEDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 529.99, ALogP 3.72, HBA 6, HBD 3, PSA 97.05, QED 0.34
Compound (SMILES): C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: QJLFFFPWEZNFJB-INIZCTEOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 529.99, ALogP 3.72, HBA 6, HBD 3, PSA 97.05, QED 0.34
Compound (SMILES): CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1Br
InChIKey: DDCYDDRHDNVFSB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 980.5 nM (pChEMBL 6.010000228881836)
Descriptors: MW 492.39, ALogP 3.62, HBA 5, HBD 3, PSA 89.51, QED 0.36
Compound (SMILES): CCc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: QOIHKRYULGBDHP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.56, ALogP 3.28, HBA 5, HBD 3, PSA 89.51, QED 0.39
Compound (SMILES): COc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: SOGVSTQOWIDIQK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 262.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.53, ALogP 2.73, HBA 6, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: LPAJCOGMIXSKKG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 439.56, ALogP 3.12, HBA 6, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccccc1OCc1ccccc1
InChIKey: WQEWTKPRTZWJNW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 501.63, ALogP 4.3, HBA 6, HBD 3, PSA 98.74, QED 0.22
Compound (SMILES): CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccccc1OCC(F)(F)F
InChIKey: VICSLOHTZDWOFF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 493.53, ALogP 3.66, HBA 6, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): COc1ccc(F)cc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: ZPZSLCYMUPFPPB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.52, ALogP 2.87, HBA 6, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1cc(F)ccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: SCPHBHCWLOVVMW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 443.52, ALogP 2.87, HBA 6, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1cc(Cl)ccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: RBCJURPZFKORMG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 835.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 459.97, ALogP 3.38, HBA 6, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): COc1cc(Br)ccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: SFTUKEODVLRSBF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 169.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.43, ALogP 3.49, HBA 6, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: HWLHWHNTJPQILF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 527.97, ALogP 4.32, HBA 6, HBD 3, PSA 98.74, QED 0.29
Compound (SMILES): Cc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIKey: KYFDMTNYQFXNHE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 507.55, ALogP 3.97, HBA 6, HBD 3, PSA 98.74, QED 0.3