lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cnc3oc4c(-c5ccn(C)n5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1
InChIKey: FVJHLTPVETWPQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.48, ALogP 2.91, HBA 10, HBD 0, PSA 105.79, QED 0.41
Compound (SMILES): Cn1cc(-c2cnc3oc4c(-c5cn(C)nn5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1
InChIKey: KJZCZYXXWWTKKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 446.47, ALogP 2.3, HBA 11, HBD 0, PSA 118.68, QED 0.4
Compound (SMILES): Cn1cc(-c2cnc3oc4c(-c5cnn(C)c5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1
InChIKey: HKMAYQXCIOLGBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 445.48, ALogP 2.91, HBA 10, HBD 0, PSA 105.79, QED 0.41
Compound (SMILES): CCn1cc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: ZSURMFSLVLIXJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.51, ALogP 3.39, HBA 10, HBD 0, PSA 105.79, QED 0.38
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cnn(C)c5)cc4c32)CCO1
InChIKey: HLMCQIOABIQLTH-IRXDYDNUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.51, ALogP 3.47, HBA 10, HBD 0, PSA 105.79, QED 0.41
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)nc4c32)CCO1
InChIKey: QRLZBRIZBGLFAE-IRXDYDNUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 459.51, ALogP 3.47, HBA 10, HBD 0, PSA 105.79, QED 0.41
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)cc4c32)CCO1
InChIKey: GYAFBLINDLEUJW-OALUTQOASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.53, ALogP 3.95, HBA 10, HBD 0, PSA 116.69, QED 0.38
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)nc4c32)CCO1
InChIKey: UVOJGEJSFVVDCT-ROUUACIJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 484.52, ALogP 3.34, HBA 11, HBD 0, PSA 129.58, QED 0.38
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)cc4c32)CCO1
InChIKey: LPQYTOYTUGNTHQ-OALUTQOASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 458.52, ALogP 4.07, HBA 9, HBD 0, PSA 92.9, QED 0.4
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cncn5C)cc4c32)CCO1
InChIKey: VYQAEVMCBBKRGE-ROUUACIJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.52, ALogP 4.07, HBA 9, HBD 0, PSA 92.9, QED 0.4
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cn(C)cn5)cc4c32)CCO1
InChIKey: UBEMIKYVMRKEJZ-ROUUACIJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 458.52, ALogP 4.07, HBA 9, HBD 0, PSA 92.9, QED 0.4
Compound (SMILES): Cc1nc2cc(-c3nc(=O)n(CCC4CCCO4)c4c3oc3ncc(-c5cnn(C)c5)cc34)ccc2n1C
InChIKey: CCCGMNJZPJSHEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 509.57, ALogP 4.37, HBA 10, HBD 0, PSA 105.79, QED 0.34
Compound (SMILES): COc1cncc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)c1
InChIKey: ZUFFRYQIIYSFRV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.51, ALogP 3.58, HBA 10, HBD 0, PSA 110.09, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cc1
InChIKey: WXGVTZYUTNQLMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 471.52, ALogP 4.18, HBA 9, HBD 0, PSA 97.2, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: NFZPQSVNLVXUOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 472.51, ALogP 3.58, HBA 10, HBD 0, PSA 110.09, QED 0.37
Compound (SMILES): CN(C)c1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: WZTJXUAIMNGSNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.55, ALogP 3.64, HBA 10, HBD 0, PSA 104.1, QED 0.36
Compound (SMILES): CCc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: ARHVTCINCFVQFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.53, ALogP 4.13, HBA 9, HBD 0, PSA 100.86, QED 0.37
Compound (SMILES): CN(C)c1ncc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: IZLMIDCIDWPUFS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 486.54, ALogP 3.03, HBA 11, HBD 0, PSA 116.99, QED 0.36
Compound (SMILES): CN(C)c1cnc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: WYJSWDJMPDRABG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 486.54, ALogP 3.03, HBA 11, HBD 0, PSA 116.99, QED 0.36
Compound (SMILES): CC[C@H]1C[C@H](n2c(=O)nc(-c3ccc(NC)nc3)c3oc4ncc(-c5cnn(C)c5)cc4c32)CCO1
InChIKey: XNQLEUZDIJTWDV-MOPGFXCFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.55, ALogP 4.17, HBA 10, HBD 1, PSA 112.89, QED 0.39
Compound (SMILES): CC[C@H]1C[C@@H](n2c(=O)nc(-c3ccc(NC)nc3)c3oc4ncc(-c5cnn(C)c5)cc4c32)CCO1
InChIKey: XNQLEUZDIJTWDV-OALUTQOASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 485.55, ALogP 4.17, HBA 10, HBD 1, PSA 112.89, QED 0.39
Compound (SMILES): CNc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)nc1
InChIKey: NLSDACBTLSVVEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 471.52, ALogP 3.61, HBA 10, HBD 1, PSA 112.89, QED 0.4
Compound (SMILES): Cn1cc(-c2cnc3oc4c(-c5cccnc5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1
InChIKey: FWLGBMIRXNXBIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.48, ALogP 3.57, HBA 9, HBD 0, PSA 100.86, QED 0.41
Compound (SMILES): Cn1cc(-c2cnc3oc4c(-c5ccncc5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1
InChIKey: JKZAHWOFWBFJNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.48, ALogP 3.57, HBA 9, HBD 0, PSA 100.86, QED 0.41
Compound (SMILES): COc1cc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)ccn1
InChIKey: ICMMROMWLJCAMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 472.51, ALogP 3.58, HBA 10, HBD 0, PSA 110.09, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)nc1
InChIKey: GAPCXEBBIQPWQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.51, ALogP 3.58, HBA 10, HBD 0, PSA 110.09, QED 0.37
Compound (SMILES): Cn1cc(-c2cnc3oc4c(-c5ccc(=O)[nH]c5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1
InChIKey: LUTJEKVTRXUUAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.48, ALogP 2.86, HBA 9, HBD 1, PSA 120.83, QED 0.43
Compound (SMILES): CNc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)c(C)n1
InChIKey: POWYXPOROOZSLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.55, ALogP 3.92, HBA 10, HBD 1, PSA 112.89, QED 0.39
Compound (SMILES): CNc1cc(C)c(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: FMJBVRLVRDXZCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 410 nM (pChEMBL 6.38700008392334)
Descriptors: MW 485.55, ALogP 3.92, HBA 10, HBD 1, PSA 112.89, QED 0.39
Compound (SMILES): CNc1cc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)ccn1
InChIKey: NUELOPFROCIPLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.52, ALogP 3.61, HBA 10, HBD 1, PSA 112.89, QED 0.4
Compound (SMILES): CNc1ccc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: JFIAVEATUHYZRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.52, ALogP 3.61, HBA 10, HBD 1, PSA 112.89, QED 0.4
Compound (SMILES): CNc1ccc(-c2nc(=O)n(CCC3CCCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: MVKIBLGTARYSKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 485.55, ALogP 4, HBA 10, HBD 1, PSA 112.89, QED 0.38
Compound (SMILES): CNc1ccc(-c2nc(=O)n(CCC3CCOCC3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: DGQCQEKWSKAFOT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 485.55, ALogP 3.86, HBA 10, HBD 1, PSA 112.89, QED 0.39
Compound (SMILES): CNc1ccc(-c2nc(=O)n(C(C)CC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: QGNMSXUYMPGHQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 485.55, ALogP 4.17, HBA 10, HBD 1, PSA 112.89, QED 0.38
Compound (SMILES): CNc1ccc(-c2nc(=O)n(CCC3CCC(C)O3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: FHPFSIJRJJGJIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 485.55, ALogP 4, HBA 10, HBD 1, PSA 112.89, QED 0.38
Compound (SMILES): CNc1ccc(-c2nc(=O)n(CCC3(C)CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: MEMZMTDLGYXQLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.55, ALogP 4, HBA 10, HBD 1, PSA 112.89, QED 0.38
Compound (SMILES): CNc1ccc(-c2nc(=O)n(CCC3CC(C)(C)CO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIKey: SRXZTYXSCXTZAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 499.58, ALogP 4.25, HBA 10, HBD 1, PSA 112.89, QED 0.37
Compound (SMILES): CCC1(OC)CC(n2c(=O)nc(-c3ccc(NC)nc3)c3oc4ncc(-c5cnn(C)c5)cc4c32)C1
InChIKey: BCZSPEANUSIVNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 485.55, ALogP 4.17, HBA 10, HBD 1, PSA 112.89, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cc2cn[nH]c2c2c1[nH]c1ccccc12
InChIKey: OSHXOLFPPORXMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 252.23, ALogP 3.11, HBA 3, HBD 2, PSA 87.61, QED 0.4
Compound (SMILES): COc1ccc2[nH]c3c([N+](=O)[O-])cc4cn[nH]c4c3c2c1
InChIKey: JUYNMCTUZPLCCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.26, ALogP 3.11, HBA 4, HBD 2, PSA 96.84, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc2cn[nH]c2c2c1[nH]c1ccc(Cl)cc12
InChIKey: YCOPDPFCEMUKCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 286.68, ALogP 3.76, HBA 3, HBD 2, PSA 87.61, QED 0.41
Compound (SMILES): Cc1cccc2cc(-c3cc(O)c(O)c(O)c3)c(=O)oc12
InChIKey: HJKYWSHJOUJHRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CN(CCF)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: KQUVPIOTHZQBRX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting analysis
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 268.33, ALogP 4.24, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN(CCCF)c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: IJJGVWXPSZVOIN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting analysis
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 282.36, ALogP 4.63, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): CN(CCF)c1ccc(-c2cc3ccccc3n2C)cc1
InChIKey: IYZMIHYRPFZDIX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting analysis
Measurement: Ki = 116.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 282.36, ALogP 4.25, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): CN(CCCF)c1ccc(-c2cc3ccccc3n2C)cc1
InChIKey: PJQNBDMVZSYNBE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting analysis
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 296.39, ALogP 4.64, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): Cn1c(-c2ccc(NCCF)cc2)cc2ccccc21
InChIKey: JRJKUHMJNHFTEV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting analysis
Measurement: Ki = 1030.1 nM (pChEMBL 5.989999771118164)
Descriptors: MW 268.33, ALogP 4.23, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(NCCCF)cc2)cc2ccccc21
InChIKey: QSGVESHOLSHAMF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting analysis
Measurement: Ki = 1097.8 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.36, ALogP 4.62, HBA 2, HBD 1, PSA 16.96, QED 0.68
Compound (SMILES): COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O
InChIKey: CYGIJEJDYJOUAN-JSGXPVSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as inhibition constant for free enzyme-inhibitor complex by measuring reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 482.44, ALogP 0.99, HBA 10, HBD 5, PSA 162.98, QED 0.4
Compound (SMILES): CC1=CCC(C(=O)/N=C2\CC=C(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c32)=C/C1=N/C(=O)C1=CC=C/C(=N\C(=O)/N=C2\C=CC=C(C(=O)/N=C3/CC(C(=O)/N=C4\CC=C(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c54)=CC=C3C)C2)C1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PCBDODYHJJSTJI-YACVUYORSA-H
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full-length human N-terminal His6-tagged SIRT2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of deacetylase activity using ZMAL as substrate measured after 4 hrs by Fluor de Lys assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1297.3
Compound (SMILES): O=C(O)c1cc(CCc2ccccc2)c[nH]1
InChIKey: VQFOFEOCMXJUHQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO assessed as D-Serine conversion to H2O2 by spectrophotometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 215.25, ALogP 2.5, HBA 1, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): O=c1cc(COc2ccccc2)occ1O
InChIKey: JSSMKIDTDSEMER-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 218.21, ALogP 1.92, HBA 4, HBD 1, PSA 59.67, QED 0.85
Compound (SMILES): O=c1cc(COc2ccc(F)cc2)occ1O
InChIKey: KHESVTNQVXIVSP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 236.2, ALogP 2.06, HBA 4, HBD 1, PSA 59.67, QED 0.89
Compound (SMILES): O=c1cc(COc2ccc(Cl)cc2)occ1O
InChIKey: TURWYTUDTSBMSL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 252.65, ALogP 2.58, HBA 4, HBD 1, PSA 59.67, QED 0.91
Compound (SMILES): O=c1cc(COc2ccc(Cl)c(Cl)c2)occ1O
InChIKey: WFRTVSXKGTWLRN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.1, ALogP 3.23, HBA 4, HBD 1, PSA 59.67, QED 0.94
Compound (SMILES): O=c1cc(COc2cccnc2)occ1O
InChIKey: USCPPUZGJBOBTC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 219.2, ALogP 1.32, HBA 5, HBD 1, PSA 72.56, QED 0.84
Compound (SMILES): O=c1cc(COc2cccc3ccccc23)occ1O
InChIKey: ZVCKDQAOPDCYIL-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.27, ALogP 3.08, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): O=c1cc(COc2ccc3ccccc3c2)occ1O
InChIKey: XHWGZTLVBYCIOD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.27, ALogP 3.08, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): O=c1cc(COCc2ccccc2)occ1O
InChIKey: WEKMGZQDPVEWOJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.24, ALogP 2.06, HBA 4, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): O=c1cc(COC2CCCCO2)occ1O
InChIKey: RAXXDUFDJJNHTI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 1.39, HBA 5, HBD 1, PSA 68.9, QED 0.84
Compound (SMILES): O=c1cc(CSc2ccc(Cl)cc2)occ1O
InChIKey: IGGLKXPOEWPXLI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.72, ALogP 3.29, HBA 4, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)cc2nc(COC(=O)NCCO)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C
InChIKey: PMBUDILHPXTDNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 532.58, ALogP 1.31, HBA 10, HBD 3, PSA 165.92, QED 0.34
Compound (SMILES): Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: PRPKQKSKLFXCNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.74, ALogP 5.32, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(Cl)c4)ncnc32)cc1
InChIKey: WRKPMADIDJPSLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.26, ALogP 5.34, HBA 5, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(Br)c4)ncnc32)cc1
InChIKey: OMCMXLSRAOEDIG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.71, ALogP 5.45, HBA 5, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): ClC(Cn1ncc2c(Nc3cccc(Br)c3)ncnc21)c1ccccc1
InChIKey: DGUCATVGNKWMHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.72, ALogP 5.31, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Fc1cccc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
InChIKey: GXIBVDBBEJEVPC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 367.82, ALogP 4.69, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1
InChIKey: XWCXOBPKEMSVAP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.83, ALogP 4.55, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(Br)cc1
InChIKey: FCRZBVJEMPDRTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.72, ALogP 5.31, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccc(Br)cc1
InChIKey: QYAVEZQWLBMXAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.75, ALogP 5.18, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): Clc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: QNKRFRCYRMDLLE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.19, ALogP 5.83, HBA 5, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1
InChIKey: PYGLWXFBTJNWSQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.19, ALogP 5.83, HBA 5, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): Clc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1
InChIKey: BDVXUKAIEGCZSB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.19, ALogP 5.83, HBA 5, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): Clc1ccc(Cl)c(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: PDDYRPIWPJYVCR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.64, ALogP 6.49, HBA 5, HBD 1, PSA 55.63, QED 0.3
Compound (SMILES): Clc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1Cl
InChIKey: RTPCKRIWAHHMNW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.64, ALogP 6.49, HBA 5, HBD 1, PSA 55.63, QED 0.3
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1
InChIKey: MEFXUBVFUNBNFN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 460.74, ALogP 5.32, HBA 5, HBD 1, PSA 55.63, QED 0.4
Compound (SMILES): Fc1ccc(F)c(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: NYXOLBZORIYRCC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 478.73, ALogP 5.46, HBA 5, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1F
InChIKey: MKZZUHLLVBWUKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 478.73, ALogP 5.46, HBA 5, HBD 1, PSA 55.63, QED 0.37
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccc(Br)cc3)ncnc21)c1ccc(Br)cc1
InChIKey: FRNGTWDSALHYQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 1097 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.64, ALogP 5.94, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): ClC(Cn1ncc2c(NCc3ccccc3Br)ncnc21)c1ccc(Br)cc1
InChIKey: XXIQRUYLVHHCTG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 521.64, ALogP 5.94, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): ClC(Cn1ncc2c(NCc3cccc(Br)c3)ncnc21)c1ccc(Br)cc1
InChIKey: LJILKVWBNWUJMO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 521.64, ALogP 5.94, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): COc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
InChIKey: NUUVDLXJSUQIGF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.77, ALogP 5.19, HBA 6, HBD 1, PSA 64.86, QED 0.38
Compound (SMILES): FC(F)(F)c1cc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc(C(F)(F)F)c1
InChIKey: CMBWCUKJTFCGST-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to recombinant human c-Src using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 578.74, ALogP 7.22, HBA 5, HBD 1, PSA 55.63, QED 0.19
Compound (SMILES): Cc1ccc(C(Cl)Cn2ncc3c(Nc4ccccc4)ncnc32)cc1
InChIKey: ZVKVDKXZKDBLAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 363.85, ALogP 4.86, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(I)cc1
InChIKey: KYMAYNPDUQDNMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human Abl T315I mutant using abitide as substrate
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 475.72, ALogP 5.15, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): O=c1cc(CSc2ccc(Cl)c(Cl)c2)occ1O
InChIKey: IUSQWHSWMLHBQZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.17, ALogP 3.94, HBA 4, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): O=c1cc(CCc2ccccc2)occ1O
InChIKey: PJPIHIBAZHQMCG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 216.24, ALogP 2.13, HBA 3, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): O=c1ccn(CCc2ccccc2)cc1O
InChIKey: UIUDXDISKYUBSZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO expressed in HEK293 cell lysate assessed as D-Serine conversion to H2O2 after 20 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.25, ALogP 1.8, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): O=C1c2cc(Cl)ccc2C[C@@H]2CNCCN12
InChIKey: UMHOHNRDOOBXDJ-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Partial agonist activity at human 5-HT2B receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: JXMPAYPDNCDBDU-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Partial agonist activity at human 5-HT2B receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)N1CCNC[C@H]1C2
InChIKey: LCSJDSADPYDRJY-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 227.27, ALogP 0.53, HBA 3, HBD 1, PSA 56.13, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C[C@@H]1CNCCN1C2=O
InChIKey: IKMJAJWWCYQNSA-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C1c2ccccc2C[C@@H]2CNCCN12
InChIKey: AUEGWMBCKGVNGW-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 202.26, ALogP 0.66, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C1c2ccccc2C[C@H]2CNCCN12
InChIKey: AUEGWMBCKGVNGW-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5-HT2B receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 202.26, ALogP 0.66, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): C[C@@]12CNCCN1C(=O)c1ccccc1C2
InChIKey: XIWUEXDFOXUYOU-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5-HT2A receptor expressed in HEK293E cells after 45 mins by Top counting analysis
Measurement: Ki = 6933 nM (pChEMBL 5.159999847412109)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN1CCN2C(=O)c3ccccc3C[C@@H]2C1
InChIKey: QDYRRVYBEFMEOR-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C[C@@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CN2C(=O)c3ccccc3C[C@@H]2CN1
InChIKey: AELIJLHYRIRWPT-GXSJLCMTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-GXSJLCMTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccccc3C(=O)N21
InChIKey: WDTWEKIOAKMJSH-MWLCHTKSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 216.28, ALogP 1.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C[C@@H]1c2ccccc2C(=O)N2CCNC[C@@H]12
InChIKey: OYBHRGMWPCZYQN-SKDRFNHKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.28, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): Cc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: MAFYWOPXNIVLKX-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 216.28, ALogP 0.97, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: CDLMZKDZYUQZKZ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 230.31, ALogP 1.22, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C1c2c(cccc2C2CC2)C[C@@H]2CNCCN12
InChIKey: ANCCVNZGJCOSCD-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 242.32, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C1c2c(cccc2C(F)(F)F)C[C@@H]2CNCCN12
InChIKey: SNGLXIKSHSJVQV-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 270.25, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=C1c2c(Cl)cccc2C[C@@H]2CNCCN12
InChIKey: MRSMCAHWRPSCMM-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 236.7, ALogP 1.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cccc2c1C(=O)N1CCNC[C@H]1C2
InChIKey: SMHSRODEABPMTJ-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293E cells assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 232.28, ALogP 0.67, HBA 3, HBD 1, PSA 41.57, QED 0.77