lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(C(=O)CCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: SJTWWQWUAQAYAB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 476.55, ALogP 2.23, HBA 8, HBD 2, PSA 122.24, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: CADOQGNFDXDEHI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 519.62, ALogP 2.77, HBA 8, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): COc1ccc(OCCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: DLMROZSTEBHAOO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 479.55, ALogP 2.76, HBA 8, HBD 2, PSA 120.39, QED 0.29
Compound (SMILES): COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: DJPVYVKVYULAAE-VGOFRKELSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 551.6, ALogP 4.01, HBA 7, HBD 2, PSA 110.07, QED 0.39
Compound (SMILES): COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: JCGMRLVNSPQGSJ-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 579.65, ALogP 4.75, HBA 7, HBD 2, PSA 110.07, QED 0.35
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)cnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: ULCGVMPPRBYWMX-IIBYNOLFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.55, ALogP 4.98, HBA 5, HBD 2, PSA 92.15, QED 0.43
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3(C(F)(F)F)CC3)cnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: HIOOJZMLSORUQH-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 600.59, ALogP 5.46, HBA 5, HBD 2, PSA 92.15, QED 0.39
Compound (SMILES): COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: KOWBQWYMVQYTPO-VGOFRKELSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 536.58, ALogP 4.02, HBA 6, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: ZRQQTMZQOCPQHF-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 564.64, ALogP 4.75, HBA 6, HBD 2, PSA 101.38, QED 0.48
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: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.55, ALogP 5.54, HBA 6, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC2(CC1)C(=O)Nc1ncccc12
InChIKey: HGNWKQPVAXPRJA-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 575.54, ALogP 4.37, HBA 6, HBD 2, PSA 105.04, QED 0.45
Compound (SMILES): O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)nnc43)CC2)O1
InChIKey: NFYFJJYDJMNIRR-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 591.54, ALogP 4.94, HBA 7, HBD 2, PSA 114.27, QED 0.42
Compound (SMILES): COCc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: BONUNHZCNMSCGH-VGOFRKELSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 552.58, ALogP 4.58, HBA 7, HBD 2, PSA 110.61, QED 0.49
Compound (SMILES): COC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: FAEQDNJQJXKVTM-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 580.64, ALogP 5.32, HBA 7, HBD 2, PSA 110.61, QED 0.43
Compound (SMILES): CC(C)(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: CGDYLVJZINGUBY-DYESRHJHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 566.61, ALogP 4.67, HBA 7, HBD 3, PSA 121.61, QED 0.42
Compound (SMILES): CCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: OSEQHUYSRMIQBM-AUSIDOKSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 594.66, ALogP 5.71, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): CC(C)(OCC(F)(F)F)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: ULZAYOJPAFGWFB-XMSQKQJNSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 648.63, ALogP 6.25, HBA 7, HBD 2, PSA 110.61, QED 0.32
Compound (SMILES): CCC(CC)(OC)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIKey: JWXFYEPANAYTFG-HYBUGGRVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 608.69, ALogP 6.1, HBA 7, HBD 2, PSA 110.61, QED 0.35
Compound (SMILES): CC1(c2cnc3n2C[C@H](c2cccc(F)c2F)CC[C@H]3NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)CCCO1
InChIKey: CAMDENMMQUEDNW-OORMIDIWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 592.65, ALogP 5.46, HBA 7, HBD 2, PSA 110.61, QED 0.42
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 human LRH1 ligand binding domain (300 to 537 residues) expressed in Escherichia coli BL21 cells assessed as increase in fluorescein-labeled Tif2 peptide coactivator recruitment by fluorescence polarization assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
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 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of Chinese hamster ovary membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
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: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
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: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
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: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 381.59, ALogP 5.2, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): FC(F)(F)CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: TWQQFRJQSQBQAP-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.56, ALogP 5.74, HBA 4, HBD 1, PSA 28.16, QED 0.66
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: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
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: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
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: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
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), Rattus norvegicus
UniProt: Q7TQN8
Assay: Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate from rat GPR119 expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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), Rattus norvegicus
UniProt: Q7TQN8
Assay: Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate from rat GPR119 expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - 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 = 852.22 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1237.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: DQAHTOGPWKESEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.97, ALogP 4.05, HBA 4, HBD 2, PSA 82.27, QED 0.62
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: SVNKYELSAOAWPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 490.42, ALogP 4.16, HBA 4, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: PRXSJOIEHROIED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 456.52, ALogP 3.31, HBA 6, HBD 2, PSA 125.41, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: XLGMFHHPUVDLQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460, ALogP 4.44, HBA 4, HBD 2, PSA 82.27, QED 0.59
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: DRBRRJMHVFQSGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.45, ALogP 4.55, HBA 4, HBD 2, PSA 82.27, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: BAWOOMZYWPDRIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 470.55, ALogP 3.7, HBA 6, HBD 2, PSA 125.41, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: YPIUHVHEJAWBSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 5481 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.97, ALogP 3.29, HBA 5, HBD 2, PSA 91.5, QED 0.61
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: IWACPMPTESNBJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 4303 nM (pChEMBL 5.369999885559082)
Descriptors: MW 506.42, ALogP 3.4, HBA 5, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: CJEZVSMISZHZPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 1602 nM (pChEMBL 5.789999961853027)
Descriptors: MW 472.52, ALogP 2.55, HBA 7, HBD 2, PSA 134.64, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCOCC3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: MRLOZCSRZCFVID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 479.96, ALogP 3.43, HBA 5, HBD 2, PSA 91.5, QED 0.58
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 HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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)NCc3ccccc3)[nH]c3ccc(Br)cc23)c1
InChIKey: JPCKHEPAIUGOPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 497.41, ALogP 5.31, HBA 3, HBD 2, PSA 79.03, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: NIVASVQLFPNGLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 463.52, ALogP 4.46, HBA 5, HBD 2, PSA 122.17, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccccc3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: OSEJQKRMCRXNGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 470.95, ALogP 5.34, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: HCHWEIKWIMESSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 460, ALogP 4.1, HBA 4, HBD 2, PSA 82.27, QED 0.58
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: UOCCGDIKJCMXJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.45, ALogP 4.21, HBA 4, HBD 2, PSA 82.27, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: PFRJQTJGGPDBBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 470.55, ALogP 3.35, HBA 6, HBD 2, PSA 125.41, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCCC3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: RXTIGNVTYIJYQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 477.99, ALogP 4.24, HBA 4, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Cl)cc23)c1
InChIKey: RSMDWRBHFSCRLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 6682 nM (pChEMBL 5.170000076293945)
Descriptors: MW 476, ALogP 3.33, HBA 5, HBD 2, PSA 91.5, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Br)cc23)c1
InChIKey: ZRSXMNIQIWUHTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 520.45, ALogP 3.44, HBA 5, HBD 2, PSA 91.5, QED 0.52
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: IRKMFAYFJNDDOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.55, ALogP 2.59, HBA 7, HBD 2, PSA 134.64, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCN3CCOCC3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: FRSMLZNFUCDNPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 6371 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.99, ALogP 3.47, HBA 5, HBD 2, PSA 91.5, QED 0.55
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 HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 466.99, ALogP 5.24, HBA 3, HBD 2, PSA 79.03, QED 0.41
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc(Br)cc23)c1
InChIKey: XGSPOMGPMJAGAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 511.44, ALogP 5.35, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3ccccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: HCYAKUPQJAVYPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 477.54, ALogP 4.5, HBA 5, HBD 2, PSA 122.17, QED 0.3
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: VPIPMVMIKZKSSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.97, ALogP 4.5, HBA 4, HBD 2, PSA 83.96, QED 0.45
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: PQYRXENYFNNRKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 466.52, ALogP 3.76, HBA 6, HBD 2, PSA 127.1, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: DZAUZGQGZFBFOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 473.96, ALogP 4.64, HBA 4, HBD 2, PSA 83.96, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: POFQMVBGPLUTLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 482.99, ALogP 5.08, HBA 4, HBD 2, PSA 88.26, QED 0.36
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Br)cc23)c1
InChIKey: QGKHITXMFVWSAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 4719 nM (pChEMBL 5.329999923706055)
Descriptors: MW 527.44, ALogP 5.19, HBA 4, HBD 2, PSA 88.26, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
InChIKey: CSEPEVFNTFMBAE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) in human HEK293T cells assessed as turnover of coumberone to coumberol by live cell coumberone reduction assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.57, ALogP 4.96, HBA 5, HBD 3, PSA 119.11, QED 0.27
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: VUEZMPSIZZGUAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 493.54, ALogP 4.33, HBA 6, HBD 2, PSA 131.4, QED 0.21
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: NJEZYJRDECMCSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 500.98, ALogP 5.22, HBA 4, HBD 2, PSA 88.26, QED 0.34
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: 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 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: 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 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: 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 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: 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 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: 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 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: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
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 = 49 nM (pChEMBL 7.309999942779541)
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: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant ATM after 24 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: 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 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 μM [γ-33P]ATP (3 mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK) (SEQ ID NO:1)).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).
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
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 μM [γ-33P]ATP (3 mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK) (SEQ ID NO:1)).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).
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
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 μM [γ-33P]ATP (3 mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK) (SEQ ID NO:1)).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).
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
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 μM [γ-33P]ATP (3 mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK) (SEQ ID NO:1)).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).
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73