lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: HOQOWBZOEYYDGE-JNAXZKDPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.56, ALogP 5.74, HBA 4, HBD 1, PSA 28.16, QED 0.66
Compound (SMILES): CCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: MFIHHVASXXTULF-SNYIIPAISA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.62, ALogP 5.59, HBA 4, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: JBJLFOBTINKHCK-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.57, ALogP 4.72, HBA 4, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): c1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIKey: GDHHTYKFZFDQPE-YEEURNOCSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.63, ALogP 6.51, HBA 4, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): c1ccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)cc1
InChIKey: AWCPMZHAUCJKHX-UTOLSJPLSA-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 443.66, ALogP 6.38, HBA 4, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): COc1cccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)c1
InChIKey: OSVAZEJQBRMPNR-SCWLSEGGSA-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 473.69, ALogP 6.39, HBA 5, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Oc1cccc(CNc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)c1
InChIKey: LBJQLPJWKUBKAZ-UTOLSJPLSA-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 459.66, ALogP 6.08, HBA 5, HBD 2, PSA 48.39, QED 0.49
Compound (SMILES): CCNC(=S)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: BRUZEIBVPXFMPA-WPSZSDGUSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.68, ALogP 5.07, HBA 4, HBD 2, PSA 40.19, QED 0.65
Compound (SMILES): c1ccc(Nc2nc3cc4c(cc3s2)C[C@@H]2[C@@H]3CCCC[C@]43CCN2CC2CC2)nc1
InChIKey: IAKCLNPXVSMCSV-IATMXGELSA-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.62, ALogP 5.9, HBA 5, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): c1c2c(cc3sc(NN4CCNCC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1
InChIKey: MKELRIOLGAXSOQ-UWUFEASWSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.66, ALogP 4, HBA 6, HBD 2, PSA 43.43, QED 0.76
Compound (SMILES): CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: HXDNLAHUQMGSAY-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.59, ALogP 4.83, HBA 4, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): CC(=O)N(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: GBATZJZSCXUUHJ-SNYIIPAISA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.6, ALogP 4.75, HBA 4, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): CCN(C(C)=O)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1
InChIKey: IIQBOCVWMALJKQ-UWUFEASWSA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.63, ALogP 5.14, HBA 4, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: ILPMYMMZQJHRNR-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 381.59, ALogP 5.2, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CCC1
InChIKey: GNOWSJYOGJOBFL-SNYIIPAISA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 395.62, ALogP 5.59, HBA 4, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: YGQWFAZFHVPQCH-RRMPHLOHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.54, ALogP 4.76, HBA 4, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: OXJYWXHMIBOPRA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 401.55, ALogP 4.67, HBA 4, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: LOHZCUIHMWMCRJ-DKZVUGQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 387.57, ALogP 5.15, HBA 4, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CCCNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: QXVVBMMIVRLWQN-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.6, ALogP 5.54, HBA 4, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF
InChIKey: ITTKSQDJXLDVIA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 387.57, ALogP 4.78, HBA 4, HBD 0, PSA 19.37, QED 0.75
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: 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 GPR119 in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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 = 125 nM (pChEMBL 6.900000095367432)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: PDSP Secondary Binding target: ADRA1D - 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 = 1676.29 nM (pChEMBL 5.78000020980835)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CC1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: NWKKJIKRNYNBQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 332.45, ALogP 4.48, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): CC(C)C(O)(c1cccc(-c2ccccc2)c1)c1c[nH]cn1
InChIKey: MSYJBDGOMUPKGB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.38, ALogP 3.97, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(C(O)(c3c[nH]cn3)C(C)C)c2)cc1
InChIKey: OVYVQHHATBRNQF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CC(C)C(O)(c1cccc(-c2ccc(F)cc2)c1)c1c[nH]cn1
InChIKey: LOFFEKCUNLMSQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.37, ALogP 4.11, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CC(C)C(O)(c1cccc(-c2ccc(Cl)cc2)c1)c1c[nH]cn1
InChIKey: NKGXIBYLFKGGQB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.83, ALogP 4.62, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccccc2)cc1)c1c[nH]cn1
InChIKey: ZXKRGWHSNSRDIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 292.38, ALogP 3.97, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)cc1
InChIKey: OYDIXDAQFNMWOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 322.41, ALogP 3.98, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccc(F)cc2)cc1)c1c[nH]cn1
InChIKey: FRDLFNZPCFFPFV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 310.37, ALogP 4.11, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccc(Cl)cc2)cc1)c1c[nH]cn1
InChIKey: SVOSCUAPCVQCPN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 326.83, ALogP 4.62, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: DDQPLMGLQXMKLK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)cc1
InChIKey: MDJDLHSQYRTGNB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: CFCJVXMNOZCNMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: IPNCNQRVJPVKSD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.49, ALogP 2.88, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): CNC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: FDFWKYDHOYTJRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 364.45, ALogP 3.72, HBA 3, HBD 4, PSA 90.04, QED 0.56
Compound (SMILES): CC(C)C(O)(c1ccc(-c2ccccn2)cc1)c1c[nH]cn1
InChIKey: KPCAQRVDZSQEMF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 293.37, ALogP 3.36, HBA 3, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2)n1
InChIKey: IMIWIUDULMYEKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.32, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(C)(O)c3c[nH]cn3)cc2)c1
InChIKey: ZKDHBAXMHDLJPU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.29, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CCC(O)(c1ccc(-c2cccc(NC(C)=O)c2)cc1)c1c[nH]cn1
InChIKey: LSNINMQJLNWRJL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)(c3c[nH]cn3)C3CC3)cc2)c1
InChIKey: WAXZAJPOBWYNFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.42, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(O)c3c[nH]cn3)cc2)c1
InChIKey: YKJRYOUVLGHMHB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.12, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@](O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: DDQPLMGLQXMKLK-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@@](O)(c3c[nH]cn3)C(C)C)cc2)c1
InChIKey: DDQPLMGLQXMKLK-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.43, ALogP 3.93, HBA 3, HBD 3, PSA 78.01, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@](O)(c3c[nH]cn3)C(C)C)cc2)n1
InChIKey: IMIWIUDULMYEKK-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.32, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([C@@](O)(c3c[nH]cn3)C(C)C)cc2)n1
InChIKey: IMIWIUDULMYEKK-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.32, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC[C@](O)(c1ccc(-c2cccc(NC(C)=O)c2)cc1)c1c[nH]cn1
InChIKey: LSNINMQJLNWRJL-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CC[C@@](O)(c1ccc(-c2cccc(NC(C)=O)c2)cc1)c1c[nH]cn1
InChIKey: LSNINMQJLNWRJL-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 1172 nM (pChEMBL 5.929999828338623)
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 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
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 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 315 nM (pChEMBL 6.5)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 1547 nM (pChEMBL 5.809999942779541)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
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 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
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 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
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 reverse transcriptase L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 wild type reverse transcriptase expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 K103N mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 reverse transcriptase Y181I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 L100I mutant expressed in Escherichia coli assessed as incorporation of [3H]dTTP into poly(rA)/oligo(dT) by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant glucocerebrosidase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant glucocerebrosidase
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
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: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant glucocerebrosidase
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
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: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant glucocerebrosidase
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant glucocerebrosidase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant glucocerebrosidase
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.52, ALogP -1.33, HBA 10, HBD 7, PSA 164.12, QED 0.19
Compound (SMILES): Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(NC3CCOCC3)nc21
InChIKey: QJTIXJPBVMBZGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 370.84, ALogP 3.24, HBA 6, HBD 1, PSA 69.04, QED 0.77
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt-1
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(CCc2ccc3cc(CCc4cc(C)cc(N)n4)ccc3c2)c1
InChIKey: GMLDOJCIZDOHGB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.54, ALogP 4.98, HBA 4, HBD 2, PSA 77.82, QED 0.48
Compound (SMILES): Cc1cc(N)nc(CCc2ccc3ccc(CCc4cc(C)cc(N)n4)cc3c2)c1
InChIKey: WCIIKIQZIVHSNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 396.54, ALogP 4.98, HBA 4, HBD 2, PSA 77.82, QED 0.48
Compound (SMILES): Cc1cc(N)nc(CCc2ccc(CCc3cc(C)cc(N)n3)cc2)c1
InChIKey: AYUYENSLGNCAKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 346.48, ALogP 3.83, HBA 4, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: GBBKOTDCCCGYNX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spectrometric analysis
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/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 290.33, ALogP 2.98, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccccc1
InChIKey: AUTGTAZMHHRJAB-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 214.23, ALogP 1.31, HBA 4, HBD 2, PSA 80.9, QED 0.79
Compound (SMILES): Nc1ncc(Br)nc1C(=O)Nc1ccccc1
InChIKey: UJCAMIUFQVHBFP-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 293.12, ALogP 2.07, HBA 4, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): Nc1ncc(C2CCCCC2)nc1C(=O)Nc1ccccc1
InChIKey: GHCVTOYVAWAMLT-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 296.37, ALogP 3.36, HBA 4, HBD 2, PSA 80.9, QED 0.91