lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(CCc2ccccc2)c2ccccc2c1=O
InChIKey: VHHWNRROUCRXSK-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 347.46, ALogP 3.28, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CCCCCc1nn(C[C@H]2CCCN2C)c(=O)c2ccccc12
InChIKey: ZAIFESHMEUUZQE-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 313.45, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): CN1CCC[C@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-KRWDZBQOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CN1CCC(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1
InChIKey: OIZYYUJMNZAXNN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 367.88, ALogP 3.59, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CN1CCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIKey: FRUMSZUUBXPHHF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.88, ALogP 3.91, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CN1CCCC1CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: HNLNXYUSMGCHFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.91, ALogP 4.13, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CN1CCCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1
InChIKey: OEYDBWKMXFZENQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.91, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(Cc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: QYAXGGUCDQSHIT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.25, ALogP 7.51, HBA 6, HBD 0, PSA 50.6, QED 0.17
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: BXUKKRHEMKVWOY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 627.27, ALogP 7.56, HBA 6, HBD 0, PSA 50.6, QED 0.16
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: REXVRCXDIWIKGL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 641.3, ALogP 7.95, HBA 6, HBD 0, PSA 50.6, QED 0.15
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: QLOCEFPHCAKSLE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 655.33, ALogP 8.34, HBA 6, HBD 0, PSA 50.6, QED 0.14
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1CCNCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: UUYDLXMNWLLYQV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 601.24, ALogP 6.9, HBA 6, HBD 1, PSA 59.39, QED 0.15
Compound (SMILES): CN(CCCCc1ccc(OCCCN2CCCCCC2)cc1)CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: QQERDUJEEYWVED-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 615.26, ALogP 7.24, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UUWRZZSWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
InChIKey: AWKFJGDSZGEFRY-UUWRZZSWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 636.88, ALogP 7.13, HBA 7, HBD 0, PSA 59.83, QED 0.13
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(O)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: IMKMPTLRTHMERW-MGBGTMOVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 622.85, ALogP 6.83, HBA 7, HBD 1, PSA 70.83, QED 0.16
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: GQWSXILTLUTBAJ-PGUFJCEWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 655.33, ALogP 8.16, HBA 6, HBD 0, PSA 50.6, QED 0.12
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UMSFTDKQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12
InChIKey: ZZKGJVRSUVIYIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Displacement of biotin-labeled JIP1 peptide from JNK1 by DELFIA assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 316.41, ALogP 3.24, HBA 4, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O2)c(=O)n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: PASYJVRFGUDDEW-WMUGRWSXSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 773.32, ALogP -2.87, HBA 21, HBD 9, PSA 390.27, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OWTGMPPCCUSXIP-FNXFGIETSA-J
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GKVHYBAWZAYQDO-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3H]-inositol phosphate accumulation measured after 90 mins by anion exchange chromatographic method
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 500.21, ALogP -1.13, HBA 12, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: MCIACXAZCBVDEE-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 436.89, ALogP 1.36, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1
InChIKey: AIMYRLXVAOYQLA-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Intrinsic activity at FPR1 in human neutrophils assessed as increase in calcium mobilization by FLIPR assay relative to fMLF
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 423.54, ALogP 5.24, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Cc1ccc(C(NC(=O)c2ccccc2O)C(=O)Nc2c(C)cccc2C)s1
InChIKey: AHTURLVFIJHCLS-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Displacement of [3H]fMLF from human FPR1 expressed in CHO cells by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.5, ALogP 4.49, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: UMYJKAPQXPVTEH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine 2A receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 507.99, ALogP 5.22, HBA 7, HBD 1, PSA 90, QED 0.32
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity at human DP receptor
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to muscarinic M5 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): O=C(/C=C1/C(=O)N(Cc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIKey: HTIHGGHVJANECN-SFQUDFHCSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 374.83, ALogP 4.55, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C(=O)c1cccnc1
InChIKey: DPVXFHPWUBDVMN-XYOKQWHBSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Non-competitive inhibition of recombinant human TG2 V224 mutant deamidation activity using Cbz-Gln-Gly as substrate preincubated for 30 mins followed by substrate addition by GDH-coupled assay in presence of 5 mM Ca2+
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 250.26, ALogP 2.3, HBA 3, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): O=C1Nc2cccc(Br)c2/C1=C\C(=O)c1cccnc1
InChIKey: GGFKPYBOYPQZEI-JXMROGBWSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1cccnc1
InChIKey: SMTHKUIIZITEFW-KPKJPENVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 329.15, ALogP 3.06, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): CCNCc1ccc(-c2ccc3ncnc(NCC(C)(C)C)c3c2)o1
InChIKey: BIDTZRBRWDXWHU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.46, ALogP 4.46, HBA 5, HBD 2, PSA 62.98, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: IIBLNMYMPDUKOQ-HKDUHGGJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 482.97, ALogP 2.79, HBA 6, HBD 3, PSA 107.69, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: PRUCBZGVKSTGBL-FPHUIIFBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 510.62, ALogP 2.17, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: STMMWXRQAOVQNP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 492.55, ALogP 2.32, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): CN(C(=O)CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: CLXRDURJLYSMHZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 560.55, ALogP 3.24, HBA 8, HBD 2, PSA 131.47, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: RCSWIFOOANTXTQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.63, ALogP 2.68, HBA 8, HBD 2, PSA 116.25, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)CCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WBIKMXRYXWFRCE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 504.61, ALogP 3.01, HBA 8, HBD 2, PSA 122.24, QED 0.21
Compound (SMILES): COc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: MASDJPGVHCTFLM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 1.72, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): O=C(NCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: JNMYIRAUFFFDQS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 546.52, ALogP 2.61, HBA 8, HBD 3, PSA 140.26, QED 0.23
Compound (SMILES): CN(C)c1ccc(C(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: CADOQGNFDXDEHI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 490.58, ALogP 2.62, HBA 8, HBD 2, PSA 122.24, QED 0.23
Compound (SMILES): CN(C)c1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WWVWMBFCEZHXFR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 505.59, ALogP 2.38, HBA 8, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): O=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: PCOMQZCYLOTKTN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 546.52, ALogP 3.21, HBA 8, HBD 3, PSA 140.26, QED 0.23
Compound (SMILES): O=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)N1CCCCC1
InChIKey: DZVDZJSJBKHJOK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 454.55, ALogP 1.69, HBA 7, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): CN(C)c1ccc(NC(=O)CCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: WNBNYVCTXXPOJB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 519.62, ALogP 2.77, HBA 8, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)O1
InChIKey: FTBFNPPRRNOXIX-IIBYNOLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 590.55, ALogP 5.54, HBA 6, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-REUBFRLUSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at recombinant full length human LRH1 expressed in HeLa cells after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: MTHVGGMOKYRPIO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.49, ALogP 5.57, HBA 5, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2sc(N)nc2cc13
InChIKey: MFCKRIRSBAZCHR-WBHUJUFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]naltrindole binding to opioid receptor delta 1 of Chinese hamster ovary membrane
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.47, ALogP 3.57, HBA 4, HBD 1, PSA 42.15, QED 0.81
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: HOQOWBZOEYYDGE-JNAXZKDPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 359.51, ALogP 4.3, HBA 4, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1C[C@@H]1CCCO1
InChIKey: NSXJCOLJLZPHDA-MMQADKFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 383.56, ALogP 4.12, HBA 5, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: NQUGQFFOHDQSRF-DKZVUGQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.56, ALogP 4.81, HBA 4, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: FRDUPITUKOIMGG-XTQVGHSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 381.59, ALogP 5.2, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: HXDNLAHUQMGSAY-XTQVGHSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 381.59, ALogP 4.83, HBA 4, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: YGQWFAZFHVPQCH-RRMPHLOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 373.54, ALogP 4.76, HBA 4, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: LOHZCUIHMWMCRJ-DKZVUGQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.57, ALogP 5.15, HBA 4, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIKey: YHKUMVXEUWUPKX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as stimulation of cMAP level by cell-based cAMP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.45, ALogP 3.67, HBA 7, HBD 0, PSA 86.67, QED 0.77
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: RDCVTCCVZBQMNZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human HEK293 cells assessed as increase in cAMP level after 16 hrs by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 3.15, HBA 8, HBD 0, PSA 95.9, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 845.67 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KTIXRTOVKASTTK-VQFZVEARSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 1219.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TURPYQHVJSEIHN-BAZFYLPPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1233.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: DDUYZUHEHGIESX-KOKNPPTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1151.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1
InChIKey: NOIBJKOGTIRXOG-CDKLIATISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1143.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATJZNASWBNGJGA-UPKFDLETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 1237.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: GKFAGGGLMOZPIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase K103N mutant assessed as reduction in enzyme activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.96, ALogP 5.2, HBA 3, HBD 2, PSA 79.03, QED 0.44
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: PSJAXWANWSDNBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.99, ALogP 5.24, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)nn2)[C@H](O)[C@H]1O
InChIKey: OIFZDLBPIABAJR-YCHSXSCJSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.62, ALogP 0.76, HBA 11, HBD 6, PSA 162.35, QED 0.15
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCC(c3ccccc3)c3ccccc3)nn2)[C@H](O)[C@H]1O
InChIKey: HADXDSKDVGEUKQ-QJJHVYBSSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP -0.22, HBA 9, HBD 6, PSA 143.89, QED 0.27
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@H]1O
InChIKey: WUOWYKPGZRQBCX-ULOZQBBYSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.5, ALogP -1.23, HBA 9, HBD 6, PSA 143.89, QED 0.36
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCCCC3CCCCC3)nn2)[C@H](O)[C@H]1O
InChIKey: SCLOQUUDNGPMRM-OXHPVDPFSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.5, ALogP -0.69, HBA 9, HBD 6, PSA 143.89, QED 0.32
Compound (SMILES): CCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: YKRCVGFYAOXFRY-VYEXIYEWSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.55, ALogP 0.09, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): OCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: JZEYDOMKWQQKCY-OXHPVDPFSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of yeast alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.52, ALogP -1.33, HBA 10, HBD 7, PSA 164.12, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DORMVCLDXDMKMM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: GBBKOTDCCCGYNX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemoglobin NO capture assay using a Biotek Gen5 microplate reader. IC50 values for each compound were determined in duplicate or triplicate using dose-response curves with nine concentration points (1 pM-3 mM). The standard deviation of the assays were less than 15% with nNOS or iNOS, and less than 25% with eNOS. The inhibition constants (Ki) of these compounds were determined from the IC50 and Km values (rat nNOS=1.3 μM; murine iNOS=8.2 μM; bovine eNOS=1.7 μM) for all three NOS isoforms using the following relationship: Ki=IC50/(1+[S]/KM).The selectivity of antagonism of nNOS relative to iNOS or eNOS was determined by calculating the ratios of the Ki values with iNOS or eNOS to those with nNOS. Compounds 3-8, having various amino functional groups, were found to have moderate to excellent selectivity (50-2822 of e/n, 36-273 of i/n) and moderate to good binding affinity (24-4370 nM) to nNOS.
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.48, ALogP 3.83, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1
InChIKey: RNMJNHVCCXRKJE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 290.33, ALogP 2.98, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Nc1ncc(-c2cccnc2)nc1C(=O)Nc1ccccc1
InChIKey: OWYXGQALIALHJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 291.31, ALogP 2.37, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccncc2)nc1C(=O)Nc1ccccc1
InChIKey: BRGYAMLLKAJOAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.31, ALogP 2.37, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): Cc1ccccc1-c1cnc(N)c(C(=O)Nc2ccccc2)n1
InChIKey: OLMASNASMYXZPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.35, ALogP 3.29, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)c1
InChIKey: ORIPNXJWUABDKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.34, ALogP 2.85, HBA 5, HBD 2, PSA 104.69, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)c1
InChIKey: ISWAJEMQAQNLMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: DUIHHZKTCSNTGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: PNABLTRRQFJWPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.35, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)N3CCC3)cc2)nc1C(=O)Nc1ccccc1
InChIKey: NSAWKYAGRPQPTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 373.42, ALogP 2.82, HBA 5, HBD 2, PSA 101.21, QED 0.73