lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)c1
InChIKey: JMFFPPYXIAJJHS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)c1
InChIKey: PSLZAPBDBBDPPN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(Br)c3)CC2c2cccc3ccccc23)cc1
InChIKey: IRKAGORJCMYCAB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.43, ALogP 5.61, HBA 4, HBD 1, PSA 75.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(I)c3)CC2c2cccc3ccccc23)cc1
InChIKey: JOXOSYLMICYIJG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 553.43, ALogP 5.45, HBA 4, HBD 1, PSA 75.76, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: BRRWKZSRWJEFEJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 15960 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)c(C)c1
InChIKey: GKUKGTPBNZYOOU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of APMA-activated human recombinant MMP9 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 455.58, ALogP 5.46, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): Cc1ncc(C)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIKey: BAZNCIHVTQDHPY-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.48, ALogP 2.42, HBA 7, HBD 0, PSA 80.04, QED 0.68
Compound (SMILES): C[C@@H]1CCN(c2nc(Cl)ncc2Cl)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: AZEODJNKUCFQHD-CYBMUJFWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 432.32, ALogP 3.11, HBA 7, HBD 0, PSA 80.04, QED 0.59
Compound (SMILES): Cc1ncc(Cl)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIKey: GWEXBBKGSYMXAN-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.9, ALogP 2.76, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(Cl)c(C)n3)CC[C@H]2C)c1
InChIKey: ZYPOYCFNYHNGOZ-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.92, ALogP 3.07, HBA 7, HBD 0, PSA 80.04, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C)c(Cl)n3)CC[C@H]2C)c1
InChIKey: JXQMTBAAHHLHPJ-MRXNPFEDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 425.92, ALogP 3.07, HBA 7, HBD 0, PSA 80.04, QED 0.6
Compound (SMILES): COc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C
InChIKey: DATGVCAABOBZPE-QGZVFWFLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.51, ALogP 2.42, HBA 8, HBD 0, PSA 89.27, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(Cl)n3)CC[C@H]2C)c1
InChIKey: GOJNJXTZTUUGII-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.89, ALogP 3.78, HBA 7, HBD 0, PSA 80.04, QED 0.53
Compound (SMILES): C[C@@H]1CCN(c2ncc(C(F)(F)F)c(Cl)n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: CZFJNTVOOOARTK-CYBMUJFWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 465.87, ALogP 3.47, HBA 7, HBD 0, PSA 80.04, QED 0.55
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(C)n3)CC[C@H]2C)c1
InChIKey: NJWCKDWXWLTKKL-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.48, ALogP 3.43, HBA 7, HBD 0, PSA 80.04, QED 0.6
Compound (SMILES): COc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIKey: DAHNFBUGNJUTAL-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 475.48, ALogP 3.13, HBA 8, HBD 0, PSA 89.27, QED 0.57
Compound (SMILES): Cc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIKey: FMYLABPQNXURPE-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.45, ALogP 3.13, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): COc1nc(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)ncc1C(F)(F)F
InChIKey: QSWUFEHBPXHQOO-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 461.45, ALogP 2.83, HBA 8, HBD 0, PSA 89.27, QED 0.59
Compound (SMILES): C[C@@H]1CCN(c2nc(Cl)ncc2C(F)(F)F)CCN1C(=O)c1ccccc1-n1nccn1
InChIKey: QYKDJXURXXPTHP-CYBMUJFWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.87, ALogP 3.47, HBA 7, HBD 0, PSA 80.04, QED 0.55
Compound (SMILES): Cc1ncc(C(F)(F)F)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIKey: BYNDBSNHEHAYRO-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs by radioligand binding assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 445.45, ALogP 3.13, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): Cc1cnc(Cl)nc1N1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)CC1
InChIKey: FNJOJWBDLXPSGO-OAHLLOKOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60 mins by FLIPR assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.9, ALogP 2.76, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): Cn1nnc2ccc(C(c3ccc(OS(N)(=O)=O)cc3)n3cncn3)cc21
InChIKey: SMRMFVJXCAYQJF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) expressed in JEG-3 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.41, ALogP 0.78, HBA 9, HBD 1, PSA 130.81, QED 0.54
Compound (SMILES): CCN(Cc1ccc(C(=O)N2CCc3ccc(OS(N)(=O)=O)cc3C2)cc1)Cc1ccccn1
InChIKey: QVXMVMXYAKQLMU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 480.59, ALogP 2.88, HBA 6, HBD 1, PSA 105.83, QED 0.53
Compound (SMILES): O=C(N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)NCc1ccccc1)c1ccccc1
InChIKey: ZKIYEAILMJBDRZ-QLLQDVQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.6, ALogP 4.42, HBA 3, HBD 3, PSA 70.23, QED 0.35
Compound (SMILES): C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2
InChIKey: SPDQRCUBFSRAFI-DOMZBBRYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3KC2beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.86, ALogP 2.86, HBA 7, HBD 0, PSA 63.49, QED 0.73
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl
InChIKey: GEPYBHCJBORHCE-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated ligand from BRD4 bromodomain-1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 509.05, ALogP 5.48, HBA 7, HBD 0, PSA 65.55, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
InChIKey: LBLSLSOENGWIHL-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 in human HeLa nuclear extracts by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 4.08, HBA 6, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
InChIKey: AXAUXMXVFLCQQK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa nuclear extracts by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.48, ALogP 3.99, HBA 8, HBD 2, PSA 128.97, QED 0.26
Compound (SMILES): c1nc(-c2cn(CC3CO3)nn2)c2cc[nH]c2n1
InChIKey: SGBZXUCHKSJHOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 20 mins by radiometric analysis in presence of [gamma33P]-ATP
Measurement: IC50 = 2451 nM (pChEMBL 5.610000133514404)
Descriptors: MW 242.24, ALogP 0.62, HBA 6, HBD 1, PSA 84.81, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)NCCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2OC)c1
InChIKey: UJUQIPRQLKMFJX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 5227 nM (pChEMBL 5.28000020980835)
Descriptors: MW 602.71, ALogP 4.72, HBA 7, HBD 3, PSA 126.07, QED 0.2
Compound (SMILES): COc1cccc(C(=O)NCCNc2cccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)c2)c1
InChIKey: AINDCHPKOIXBSO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 9248 nM (pChEMBL 5.03000020980835)
Descriptors: MW 602.71, ALogP 4.72, HBA 7, HBD 3, PSA 126.07, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cccnc3)cc1CC2
InChIKey: TXDKBFFENSXLEB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.32, ALogP 2.74, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): c1cncc(-c2ccc3c(c2)CCc2nnc(C4CC4)n2-3)c1
InChIKey: RTWDTXKWUNXISB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 3.31, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): FC(F)(F)c1nnc2n1-c1ccc(-c3cccnc3)cc1CC2
InChIKey: IJXJGCXGENZIFO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 316.29, ALogP 3.45, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): c1cncc(-c2ccc3c(c2)CCc2nnc(C4CCCCC4)n2-3)c1
InChIKey: HDNHONFDXAXTHX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 330.44, ALogP 4.48, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): c1ccc(-c2nnc3n2-c2ccc(-c4cccnc4)cc2CC3)cc1
InChIKey: IRIDOYGIOXFPNA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 324.39, ALogP 4.09, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(F)c3)cc1CC2
InChIKey: ZPWWADPDFMLHOT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 2.88, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(C(F)(F)F)c3)cc1CC2
InChIKey: IJPBQYGCFMQZAV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.31, ALogP 3.76, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): COC(=O)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: CRQOWDFBJSYIHC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 320.35, ALogP 2.52, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): CNC(=O)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: NIMVOGCRTYHMMK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 319.37, ALogP 2.1, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(C(=O)N(C)C)c3)cc1CC2
InChIKey: LLQSZEPBESZTKT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 333.4, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(S(C)(=O)=O)c3)cc1CC2
InChIKey: XUBBLADRWSJVEG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 340.41, ALogP 2.14, HBA 6, HBD 0, PSA 77.74, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(S(=O)(=O)c4ccccc4)c3)cc1CC2
InChIKey: UARIGMPPYBYPPC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 402.48, ALogP 3.57, HBA 6, HBD 0, PSA 77.74, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc(C(C)(C)O)c3)cc1CC2
InChIKey: VTUCMYOGRJBFIC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 320.4, ALogP 2.96, HBA 5, HBD 1, PSA 63.83, QED 0.79
Compound (SMILES): COC(=O)C(C)(C)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: UKVAASXUVURSEK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 362.43, ALogP 3.19, HBA 6, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): CC(C)(O)c1cncc(-c2ccc3c(c2)CCc2nnc(C(F)(F)F)n2-3)c1
InChIKey: ZXUXVCTYAMVJCE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 = 1473 nM (pChEMBL 5.829999923706055)
Descriptors: MW 374.37, ALogP 3.67, HBA 5, HBD 1, PSA 63.83, QED 0.74
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-SFHVURJKSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 = 4402 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-GOSISDBHSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): C[C@](O)(c1cncc(-c2ccc3c(c2)CCc2nnc(C(F)(F)F)n2-3)c1)C(F)(F)F
InChIKey: YAMPGCMQDDRWQX-KRWDZBQOSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.34, ALogP 4.22, HBA 5, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): C[C@@](O)(c1cncc(-c2ccc3c(c2)CCc2nnc(C(F)(F)F)n2-3)c1)C(F)(F)F
InChIKey: YAMPGCMQDDRWQX-QGZVFWFLSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 cells assessed as cortisol level after 3 hrs by HTRF assay in presence of 250 nM 11-deoxycortisol
Measurement: IC50 > 8333 nM (pChEMBL 5.078999996185303)
Descriptors: MW 428.34, ALogP 4.22, HBA 5, HBD 1, PSA 63.83, QED 0.62
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: CDVZHXHORLPPIL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76LX8
Assay: Inhibition of human recombinant ADAMTS13 using FRETSVWF73 as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.87, ALogP 4.7, HBA 11, HBD 2, PSA 111.22, QED 0.21
Compound (SMILES): CN(C)c1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(-c2nc3ccccc3s2)c(=O)[nH]1
InChIKey: DJRDGLKAPSRKBM-VGKMCQHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IMAP technology (Molecular Devices): A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 uM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 ul of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 417.49, ALogP 0.63, HBA 9, HBD 5, PSA 134.6, QED 0.41
Compound (SMILES): O=c1[nH]c(N2CCCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: UCINNDFXFDNZAE-ZPUIDXCVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.53, ALogP 1.16, HBA 9, HBD 5, PSA 134.6, QED 0.4
Compound (SMILES): O=c1[nH]c(N2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: XUNKEBDMBAKXNG-NODPJGRNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.5, ALogP 0.77, HBA 9, HBD 5, PSA 134.6, QED 0.4
Compound (SMILES): O=c1[nH]c(N2CCc3ccccc3C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: XZRWYMNPQAKYJF-VZVVXEKASA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 505.6, ALogP 2.12, HBA 9, HBD 5, PSA 134.6, QED 0.28
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIKey: FRSXSOJTCBTREQ-ZPUIDXCVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.53, ALogP 0.4, HBA 10, HBD 5, PSA 143.83, QED 0.37
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIKey: FWVSQXVRLKRCRX-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.52, ALogP 2.05, HBA 8, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@H]2CNC[C@H](O)C2)c1-c1nc2ccccc2s1
InChIKey: QWMFPMYGVYZWFU-CHWSQXEVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.52, ALogP 1.02, HBA 9, HBD 4, PSA 115.4, QED 0.49
Compound (SMILES): C[C@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1
InChIKey: RPLNTIISFSQCAJ-UONOGXRCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IMAP technology (Molecular Devices): A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 uM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 ul of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.55, ALogP 2.44, HBA 8, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2nc(N3CCOCC3)[nH]c(=O)c2-c2nc3ccccc3s2)CN1
InChIKey: RPLNTIISFSQCAJ-ZIAGYGMSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 426.55, ALogP 2.44, HBA 8, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)c(=O)[nH]2)cc(C)n1
InChIKey: FPTAVLPNFYWUCA-JMLZYGAQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IMAP technology (Molecular Devices): A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 uM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 ul of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 494.58, ALogP 2.32, HBA 10, HBD 6, PSA 156.28, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1
InChIKey: PGIVGIFOWOVINL-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.36, ALogP 4.11, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)O)[C@@H]1c1ccc(C#N)cc1
InChIKey: RRKQYMJDNSVFCG-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.41, ALogP 4.51, HBA 4, HBD 1, PSA 101.71, QED 0.71
Compound (SMILES): N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1
InChIKey: IOAQHJLFLCALPO-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human plasma using MeOSuc-Ala-Ala-Pro-Val-AMC as substrate by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.36, ALogP 4.46, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: WQASVWJQEKONLG-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.44, ALogP 4.05, HBA 5, HBD 1, PSA 114.06, QED 0.74
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: YAJWYFPMASPAMM-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.46, ALogP 4.39, HBA 5, HBD 0, PSA 105.27, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cc(C#N)ccc1[C@@H]1C2=C(CCC2=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1CC#N
InChIKey: JBUOECXWCJMBOA-JOCHJYFZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Nuetrophil Elastase Acitivty Assay: Various concentrations of the neutrophil elastase inhibitor are incubated with plasma. Subsequently, the enzyme activity is measured using the fluorogenic substrate MeOSuc-Ala-Ala-Pro-Val-AMC (Bachem Cat. No. 1-1270, substrate concentration: 250 uM, pH 7.5, 25 mM TRIS buffer, 250 mM NaCl) in analogous fashion as described for the human neutrophil assay.
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 514.49, ALogP 4.1, HBA 6, HBD 0, PSA 122.34, QED 0.57
Compound (SMILES): CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: RNEGVTLNXUPOAS-OAQYLSRUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Nuetrophil Elastase Acitivty Assay: Various concentrations of the neutrophil elastase inhibitor are incubated with plasma. Subsequently, the enzyme activity is measured using the fluorogenic substrate MeOSuc-Ala-Ala-Pro-Val-AMC (Bachem Cat. No. 1-1270, substrate concentration: 250 uM, pH 7.5, 25 mM TRIS buffer, 250 mM NaCl) in analogous fashion as described for the human neutrophil assay.
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 532.5, ALogP 3.92, HBA 6, HBD 1, PSA 127.65, QED 0.64
Compound (SMILES): COC(=O)C(Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: PYZSBQQHZCMXFK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) incubated for 45 mins using NADPH and ATRA by HPLC assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 387.83, ALogP 2, HBA 7, HBD 1, PSA 91.04, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC(Cn1ccnc1)C(=O)OC(C)C
InChIKey: CVZOIBZVGKOLJA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) incubated for 45 mins using NADPH and ATRA by HPLC assay
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 415.88, ALogP 2.78, HBA 7, HBD 1, PSA 91.04, QED 0.6
Compound (SMILES): O=C1c2c(O)cccc2[C@@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
InChIKey: AFHJQYHRLPMKHU-WEZNYRQKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using fluorescent substrate preincubated for 1 hr by fluorescence based assay
Measurement: IC50 = 16080 nM (pChEMBL 4.789999961853027)
Descriptors: MW 418.4, ALogP -0.89, HBA 9, HBD 7, PSA 167.91, QED 0.33
Compound (SMILES): O=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: PZFBUIYFAFMDBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 expressed in CHO-K1 cells by scintillation counter
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 560.55, ALogP 6.76, HBA 5, HBD 3, PSA 108.33, QED 0.23
Compound (SMILES): COc1ccc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: GMDFBJKMPHZUTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.37, ALogP 2.22, HBA 9, HBD 2, PSA 116.14, QED 0.58
Compound (SMILES): CCOc1ccc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: GGFHCTGTQGWFGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 362.4, ALogP 2.61, HBA 9, HBD 2, PSA 116.14, QED 0.56
Compound (SMILES): COc1ncc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: JYIYDFDRQAREDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 366.36, ALogP 2.36, HBA 9, HBD 2, PSA 116.14, QED 0.57
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3ccc4ncccc4c3)nc3ccccn23)n1
InChIKey: YVIUPILOGILJPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 > 780 nM (pChEMBL 6.107999801635742)
Descriptors: MW 368.4, ALogP 3.37, HBA 8, HBD 2, PSA 106.91, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3ccc4cccnc4c3)nc3ccccn23)n1
InChIKey: HEVFJNSHEIITJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.4, ALogP 3.37, HBA 8, HBD 2, PSA 106.91, QED 0.5
Compound (SMILES): Cc1nc(N)nc(-c2c(Nc3cccc4[nH]ncc34)nc3ccccn23)n1
InChIKey: VJDWLNYNYCCEMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 357.38, ALogP 2.7, HBA 8, HBD 3, PSA 122.7, QED 0.45
Compound (SMILES): COc1ncc(Nc2nc3ccc(N4CCNCC4)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: QRUFDISOBAPRHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 450.48, ALogP 1.77, HBA 11, HBD 3, PSA 131.41, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc3ccc(N4CCNCC4)cn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: YBQVCLWCRGNXIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.49, ALogP 1.63, HBA 11, HBD 3, PSA 131.41, QED 0.43
Compound (SMILES): COc1ncc(Nc2nc3ccc(N4CCN(C(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: OWFAMDTUROKDJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 492.56, ALogP 2.89, HBA 11, HBD 2, PSA 122.62, QED 0.42
Compound (SMILES): COCCN1CCN(c2ccc3nc(Nc4cnc(OC)c(F)c4)c(-c4nc(C)nc(N)n4)n3c2)CC1
InChIKey: VVZXIPYMKVAZOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.56, ALogP 2.13, HBA 12, HBD 2, PSA 131.85, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc3ccc(N4CCN(C(=O)N(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: WXJHQJVEUDYPFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.57, ALogP 2.03, HBA 11, HBD 2, PSA 142.93, QED 0.42
Compound (SMILES): COc1ncc(Nc2nc3ccc(N4CCN(C(=O)N(C)C)CC4)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: DSSCANDYWLGILC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.56, ALogP 2.17, HBA 11, HBD 2, PSA 142.93, QED 0.4
Compound (SMILES): COc1ccc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cn1
InChIKey: DEOGGEOLSMKCSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.45, ALogP 2.45, HBA 10, HBD 3, PSA 136.37, QED 0.46
Compound (SMILES): COc1ncc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: IYNZEXDVRAZUPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U87MG cells assessed as reduction in AKT Ser473 phosphorylation incubated for 2 hrs followed by compound wahout by alpha screen assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 424.44, ALogP 2.59, HBA 10, HBD 3, PSA 136.37, QED 0.44
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCCN1CCCC1
InChIKey: GGKAJWOMSFBRSA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 464.95, ALogP 4.29, HBA 7, HBD 0, PSA 61, QED 0.41
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(O)C1CC1
InChIKey: HJNTUQUTZWHBEL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-induced Ca2+ influx for 120 mins by FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 451.91, ALogP 3.96, HBA 7, HBD 1, PSA 77.99, QED 0.46
Compound (SMILES): CNC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIKey: ZBPPNVLOMMAFMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.9, ALogP 3, HBA 7, HBD 1, PSA 67.46, QED 0.55
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC(O)C2)nc1
InChIKey: WVDWBRFTMSOBSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 393.83, ALogP 2.38, HBA 7, HBD 1, PSA 75.66, QED 0.58
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cn3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1
InChIKey: KBAHMTHILGZKOB-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 408.85, ALogP 2.17, HBA 8, HBD 1, PSA 88.55, QED 0.56
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(N3CC(O)C3)C2)nc1
InChIKey: NAYKAMBMTPIGPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.94, ALogP 2.46, HBA 8, HBD 1, PSA 78.9, QED 0.5
Compound (SMILES): O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CCC(O)CC2)nc1
InChIKey: GFGHQEWOLXQMRD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells assessed as channel current by Q-patch electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.89, ALogP 3.16, HBA 7, HBD 1, PSA 75.66, QED 0.55
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)O
InChIKey: GDEZUWDWHVVOHV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-induced Ca2+ influx for 120 mins by FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.9, ALogP 3.96, HBA 7, HBD 1, PSA 77.99, QED 0.49
Compound (SMILES): COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1C[C@@H](O)[C@@H](O)C1
InChIKey: JYORAMBSJLKFFO-OYRHEFFESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-induced Ca2+ influx for 120 mins by FLIPR assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.9, ALogP 2.36, HBA 8, HBD 2, PSA 92.23, QED 0.49
Compound (SMILES): O=C(NCCCCNC(=O)c1cccnc1O)c1cc(-c2ccccc2)on1
InChIKey: BZVCZJLQADWIEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.4, ALogP 2.38, HBA 6, HBD 3, PSA 117.35, QED 0.52
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)Nc1ccc(F)cc1
InChIKey: VWFBTZBIIDESPH-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.35, ALogP 5.14, HBA 3, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1ccc(F)cc1
InChIKey: JVWDGMMGXIGYDW-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 496.38, ALogP 4.82, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1cccc(F)c1
InChIKey: PZZSDDQQIYYRHC-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 496.38, ALogP 4.82, HBA 3, HBD 3, PSA 73.72, QED 0.35
Compound (SMILES): C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)NCc1ccccc1F
InChIKey: PQFYMKJLSHXJPL-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.38, ALogP 4.82, HBA 3, HBD 3, PSA 73.72, QED 0.35