lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)O[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: FFMAMRFQOOHFDW-SEGSCTKESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.32, ALogP 2.07, HBA 6, HBD 4, PSA 116.45, QED 0.5
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2
InChIKey: FFMAMRFQOOHFDW-SOPWNFQTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.32, ALogP 2.07, HBA 6, HBD 4, PSA 116.45, QED 0.5
Compound (SMILES): COc1cc([C@H]2Oc3ccc(CCCO)cc3O[C@@H]2CO)ccc1O
InChIKey: CYLVTAFKOSKXKE-RTBURBONSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 2.2, HBA 6, HBD 3, PSA 88.38, QED 0.74
Compound (SMILES): COc1cc([C@H]2Oc3ccc(/C=C/C(=O)O)cc3O[C@@H]2CO)ccc1O
InChIKey: MDAPOPYYLXOSPU-GHAAFOEMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.35, ALogP 2.37, HBA 6, HBD 3, PSA 105.45, QED 0.7
Compound (SMILES): COc1cc([C@H]2Oc3ccc(C(=O)O)cc3O[C@@H]2CO)ccc1O
InChIKey: MKLYIYQQEIPMNR-HZPDHXFCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as p-nitrophenol release from pNPP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 19560 nM (pChEMBL 4.710000038146973)
Descriptors: MW 332.31, ALogP 1.97, HBA 6, HBD 3, PSA 105.45, QED 0.79
Compound (SMILES): NC1CC[Si]2(CCCCC2)CC1
InChIKey: LPGKQRKHLOKBAH-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 ion channel V27A mutant by two-electrode voltage clamp assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 183.37
Compound (SMILES): NC1CCC2(CC1)C1CC3CC(C1)CC2C3
InChIKey: VNTMIVFMVGTSHV-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 ion channel S31N mutant by two-electrode voltage clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.37, ALogP 3.33, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): c1csc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)c1
InChIKey: PBZWFIHUWUZQDJ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 ion channel V27A mutant by two-electrode voltage clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.45, ALogP 4.46, HBA 4, HBD 1, PSA 38.06, QED 0.91
Compound (SMILES): CC12CC34CN(C(=N)N)CC3(C1)CC2(C)C4.Cl
InChIKey: QPJYDURVAKSOIA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus Udorn/72 M2 ion channel V27A mutant expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 219.33, ALogP 1.78, HBA 1, HBD 2, PSA 53.11, QED 0.48
Compound (SMILES): CCC12CC34CN(C(=N)N)CC3(C1)CC2(CC)C4.Cl
InChIKey: QTLPMLJBIBSWEA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus Udorn/72 M2 ion channel V27A mutant expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 247.39, ALogP 2.56, HBA 1, HBD 2, PSA 53.11, QED 0.58
Compound (SMILES): C1CCC23CC45CNCC4(CC2(C1)C5)C3.O=C(O)C(O)C(O)C(=O)O
InChIKey: FEBWRMQPOBZHBT-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus Udorn/72 M2 ion channel V27A mutant expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 203.33, ALogP 2.71, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): O=C1CC(c2nc3ccccc3n2Cc2ccccc2)CN1C1CCCCC1
InChIKey: CPUZAXOMLNPYCN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 4.73, HBA 3, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): COC(=O)c1cnc2ccc(C#N)cc2c1NCCCc1ccccc1
InChIKey: HNTMQZLOAQDFAA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.4, ALogP 3.94, HBA 5, HBD 1, PSA 75.01, QED 0.54
Compound (SMILES): Cc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: UXRSVTXAGGLLHU-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.5, ALogP 3.83, HBA 9, HBD 2, PSA 88.75, QED 0.48
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: UXRSVTXAGGLLHU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis InhA in presence of NADH
Measurement: Kd = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 434.5, ALogP 3.83, HBA 9, HBD 2, PSA 88.75, QED 0.48
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(Nc3cnn(Cc4c(F)cccc4F)c3)s2)n1
InChIKey: RUBXKEUIPGVNOW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 434.5, ALogP 3.83, HBA 9, HBD 2, PSA 88.75, QED 0.48
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(Nc3ncn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: CHHHEJNQMGBWRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 435.49, ALogP 3.22, HBA 10, HBD 2, PSA 101.64, QED 0.48
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(NC(=O)Cc3c(F)cccc3F)s2)n1
InChIKey: LBTQISHPRWJOLN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of adenosine A1 receptor (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 396.44, ALogP 3.02, HBA 7, HBD 2, PSA 88, QED 0.69
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(Nc3cccc(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: ISLFKABXVBPHQD-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 445.52, ALogP 4.57, HBA 8, HBD 2, PSA 83.82, QED 0.45
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(Nc3nccc(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: DPHUWWUEQQHWPC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 446.51, ALogP 3.96, HBA 9, HBD 2, PSA 96.71, QED 0.46
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3nncc3-c3cccc4ccccc34)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: NJGXFQBBNYXSOV-FBCOBZBLSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase assessed as compound incorporation into DNA by primer extension assay
Measurement: Kd = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 659.38, ALogP 2.13, HBA 13, HBD 5, PSA 254.62, QED 0.15
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3nncc3-c3cc4ccccc4c4ccccc34)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: PWVLQCBIHUHXPF-KXJBZAIHSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-mediated [H3]TTP incorporation into poly(rA)-oligo(dT)16 DNA preincubated for 5 mins prior to primer/template and substrate addition by liquid scintillation spectrometric analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 709.44, ALogP 3.28, HBA 13, HBD 5, PSA 254.62, QED 0.1
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(Cc1ccccc1)c1ccccn1
InChIKey: RIOGABQFLRLYLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.36, ALogP 3.79, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CCCc1cc(C(=O)N(c2ccccc2)C2CCCCC2)no1
InChIKey: RJOZRWRAHGAJGQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.41, ALogP 4.61, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): O=C(c1cc(C2CCCCC2)on1)N(C1CCCCC1)C1CCCCC1
InChIKey: KULQLZKQQHKTID-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.53, ALogP 5.83, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): O=C(c1cc(C2CCCC2)on1)N(C1CCCCC1)C1CCCCC1
InChIKey: IKKTXVDCGJIDIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.5, ALogP 5.44, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N(C3CCCCC3)C3CCCCC3)no2)cc1OCC
InChIKey: MNTCJMJDKMJXDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.58, ALogP 6.25, HBA 5, HBD 0, PSA 64.8, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZPIPOBYWEXESSF-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 358.53, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZRYSIPZYVQINMW-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 300.45, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: YAQRLZQYOQZQDV-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.47, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: SSTFAQARXUDMNY-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 344.5, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CC(C)COC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZIZAIKAHKYFFQP-XGAFWQRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.53, ALogP 4.38, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)Oc1ccccc1
InChIKey: GUALSDMCGOLFSS-XYWHTSSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 378.52, ALogP 4.78, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: UNJDLBOQEKJGAH-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.49, ALogP 3.26, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)(C)NC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZEQMTWIDCFWVDG-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 357.54, ALogP 4.09, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IYHGEKFCMCXIEF-UUVSWYNWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in rat testes microsomal fraction using [14C]-4-androstene-3,17-dione as substrate assessed as testosterone formation after 2 hrs by thin layer chromatography
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 624.81, ALogP 6.13, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccncc1)c1ccc(Br)cc1
InChIKey: KHNKXWKPVCUSKW-JWGURIENSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by ATP-MgCl2 addition measured after 1 hr by fluorometric analysis
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 443.26, ALogP 3.09, HBA 7, HBD 1, PSA 115.31, QED 0.36
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(N)cc1)c1ccc(Br)cc1
InChIKey: AFUSGRPTOLBVBL-QJOMJCCJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by ATP-MgCl2 addition measured after 1 hr by fluorometric analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 457.29, ALogP 3.28, HBA 7, HBD 2, PSA 128.44, QED 0.25
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(O)cc1)c1ccc(Br)cc1
InChIKey: XBPATCWTKVXDPF-XLNRJJMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by ATP-MgCl2 addition measured after 1 hr by fluorometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.27, ALogP 3.4, HBA 7, HBD 2, PSA 122.65, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1N)c1ccc(Br)cc1
InChIKey: YIKPLJBZSZRMQO-QJOMJCCJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by ATP-MgCl2 addition measured after 1 hr by fluorometric analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.29, ALogP 3.28, HBA 7, HBD 2, PSA 128.44, QED 0.25
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1O)c1ccc(Br)cc1
InChIKey: REGSBTZPYLTYEF-JWGURIENSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by ATP-MgCl2 addition measured after 1 hr by fluorometric analysis
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 458.27, ALogP 3.4, HBA 7, HBD 2, PSA 122.65, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIKey: CXKCTOXFNFRIPX-QJOMJCCJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by ATP-MgCl2 addition measured after 1 hr by fluorometric analysis
Measurement: IC50 = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 476.72, ALogP 4.35, HBA 6, HBD 1, PSA 102.42, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)N/N=C(/Cn2c([N+](=O)[O-])cnc2C)c2ccc(Br)cc2)cc1
InChIKey: CNRVBTVLAUEOKD-NKFKGCMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by ATP-MgCl2 addition measured after 1 hr by fluorometric analysis
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 456.3, ALogP 4, HBA 6, HBD 1, PSA 102.42, QED 0.34
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: DKGNBDAVBAFVQB-XLNRJJMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by ATP-MgCl2 addition measured after 1 hr by fluorometric analysis
Measurement: IC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 442.27, ALogP 3.7, HBA 6, HBD 1, PSA 102.42, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIKey: MGUVQRGVUWXOGD-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) site2 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd = 1400000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 240.62, ALogP 3.44, HBA 2, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): Cc1cccc(-n2nc(C(=O)O)cc2-c2ccccc2)c1
InChIKey: XDKDJRWOHMIRGN-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) site2 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CCc1c(O)[nH]c2nc3ccccc3n2c1=O
InChIKey: ORIDXBGMYCXNML-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) site2 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd = 1620000 nM (pChEMBL 2.7899999618530273)
Descriptors: MW 229.24, ALogP 1.44, HBA 4, HBD 2, PSA 70.39, QED 0.66
Compound (SMILES): Cc1cccc(-n2nc(C(=O)O)cc2-c2ccc(OCc3ccc(-c4ccc(C(=O)O)o4)cc3)cc2)c1
InChIKey: ZSLZQFLXJWWMLW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 494.5, ALogP 6.08, HBA 6, HBD 2, PSA 114.79, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RSWLTGWUCSWTHA-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Displacement of FITC-ss-DNA from RPA70AB domain (unknown origin) by FPA assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 626.91, ALogP 7.62, HBA 6, HBD 3, PSA 117.59, QED 0.15
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: KMDVWGXHTUXJOW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 610.84, ALogP 7.09, HBA 6, HBD 3, PSA 134.66, QED 0.17
Compound (SMILES): O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1
InChIKey: JZRRRFGHBXIXDI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.27, ALogP 3.5, HBA 6, HBD 0, PSA 95.74, QED 0.31
Compound (SMILES): N#Cc1cccc(C(=O)Oc2ccc3c4c(cccc24)C(=O)O3)c1
InChIKey: OREWPGOEPAQSRB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 315.28, ALogP 3.46, HBA 5, HBD 0, PSA 76.39, QED 0.53
Compound (SMILES): CC(C)COC(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIKey: UXQHDSURPAUMQH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.28, ALogP 3.54, HBA 5, HBD 0, PSA 61.83, QED 0.49
Compound (SMILES): CCOC(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIKey: NKOFUESMSYSNNX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.91, HBA 5, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): C=CC(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIKey: VUFLXOZDVZNBJU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 240.21, ALogP 2.46, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccco1
InChIKey: XATCLDDNQMSADP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 280.24, ALogP 3.18, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): O=C1Oc2ccc(OC(=O)C3CCCCC3)c3cccc1c23
InChIKey: LPRMTOLZMMBLNL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 296.32, ALogP 3.86, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1cccc(C(F)(F)F)c1
InChIKey: GYORDKXQWOSWJZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 358.27, ALogP 4.61, HBA 4, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): C/C=C/C(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIKey: OPHQRRYEVJSGFL-DUXPYHPUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 254.24, ALogP 2.85, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(Br)cc(C(F)(F)F)c1
InChIKey: AHGYFPWQYCJJDR-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.13, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(O)CN(C(=O)Cc1ccccc1)c1ccc(CN(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1
InChIKey: WBLKFVKTJZACJG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged recombinant human PTP1B
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 526.56, ALogP 5.42, HBA 5, HBD 1, PSA 79.31, QED 0.3
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: PBNODEVDLVPMSP-GDLZYMKVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged recombinant human PTP1B
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 478.59, ALogP 5.31, HBA 3, HBD 2, PSA 69.64, QED 0.31
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1
InChIKey: DWRSKBTZIYZJEW-MUUNZHRXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged recombinant human PTP1B
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.57, ALogP 5.32, HBA 3, HBD 2, PSA 69.64, QED 0.33
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIKey: DXSROIUHDNXGHO-AREMUKBSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged recombinant human PTP1B
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 407.47, ALogP 5.86, HBA 3, HBD 1, PSA 51.46, QED 0.38
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(CN(Cc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1
InChIKey: QFFDMDBUIRLWDI-GDLZYMKVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged recombinant human PTP1B
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 499.54, ALogP 5.84, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): O=C(O)CC(CC(=O)c1ccccc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIKey: KQHRGVJADSLNDD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged recombinant human PTP1B
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 433.51, ALogP 6.62, HBA 3, HBD 1, PSA 59.3, QED 0.29
Compound (SMILES): O=C(O)CC(CC(=O)c1ccccc1)c1ccc(Cn2c3ccccc3c3ccccc32)cc1
InChIKey: FOSGIIALSIBXDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged recombinant human PTP1B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.53, ALogP 6.67, HBA 3, HBD 1, PSA 59.3, QED 0.27
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1N1CCC(NCc2ccc(Cl)cc2Cl)CC1
InChIKey: FFGQQHNVACOLOO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) after 2 hrs
Measurement: IC50 = 27120 nM (pChEMBL 4.570000171661377)
Descriptors: MW 491.44, ALogP 5.45, HBA 7, HBD 1, PSA 67.35, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(-c2ccccn2)nc1N1CCC(NCc2cccc(C(F)(F)F)c2)CC1
InChIKey: PZSJACZPGLTYND-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) after 2 hrs
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 490.55, ALogP 5.16, HBA 7, HBD 1, PSA 67.35, QED 0.46
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)nc1N1CCC(NCc2cccc(C(F)(F)F)c2)CC1
InChIKey: WYVKJPKFWDCXQO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis GyrB ATPase activity expressed in Escherichia coli BL21 (DE3) after 2 hrs
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 489.56, ALogP 5.76, HBA 6, HBD 1, PSA 54.46, QED 0.43
Compound (SMILES): Cl.N=C(N)N1CC23CC45CCCCC4(C2)CC3(C1)C5
InChIKey: YYUXMPSRRKBOKW-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus Udorn/72 M2 ion channel V27A mutant expressed in Xenopus oocyte plasma membranes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 245.37, ALogP 2.32, HBA 1, HBD 2, PSA 53.11, QED 0.51
Compound (SMILES): Cc1cccc2c(=O)n(-c3c(F)cccc3F)c(=S)[nH]c12
InChIKey: DCOAZMMJRJIAGZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 304.32, ALogP 3.63, HBA 3, HBD 1, PSA 37.79, QED 0.7
Compound (SMILES): Fc1cccc(F)c1-n1c(=S)[nH]c2ccccc2c1=S
InChIKey: FLTBNGICDDSHTN-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 306.36, ALogP 4.7, HBA 3, HBD 1, PSA 20.72, QED 0.66
Compound (SMILES): CSc1nc2ccc(Br)cc2c(=O)n1-c1ccc(F)c(F)c1F
InChIKey: WHLCUXVUDONVLG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 401.21, ALogP 4.29, HBA 4, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): CSc1nc2c(C)cccc2c(=O)n1-c1ccccc1Br
InChIKey: YLFGRCPRRPAWIY-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.26, ALogP 4.18, HBA 4, HBD 0, PSA 34.89, QED 0.51
Compound (SMILES): CSc1nc2ccccc2c(=S)n1-c1c(F)cccc1F
InChIKey: JIBOZLSOYXDOFG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 320.39, ALogP 4.76, HBA 4, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): CSc1nc2ccccc2c(=S)n1-c1ccccc1Br
InChIKey: RNVHZDIRMUSGEC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 363.31, ALogP 5.24, HBA 4, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): CSc1nc2c(Cl)cccc2c(=O)n1-c1c(F)cccc1F
InChIKey: FMZVPPVUEAUKIZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.77, ALogP 4.04, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CCSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: CFELAOYYJGZQMD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 282.37, ALogP 3.5, HBA 4, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccccc1
InChIKey: STGAQMVRGXPRKM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 using [3H]AMP after 20 mins by scintillation proximity assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 344.44, ALogP 4.68, HBA 4, HBD 0, PSA 34.89, QED 0.4
Compound (SMILES): CN1CCN(c2ncnc3sc(Nc4ccc(Cl)cc4)nc23)CC1
InChIKey: XBNFKAJLSRWMJV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.87, ALogP 3.24, HBA 7, HBD 1, PSA 57.18, QED 0.77
Compound (SMILES): Clc1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: JZMYBXLGJITHJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.83, ALogP 4.08, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Clc1ncnc2sc(Nc3ccccc3)nc12
InChIKey: NYPFZLVPIOCYGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 262.73, ALogP 3.48, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: KGFDYSUSOUEZEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 292.75, ALogP 3.49, HBA 6, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): Clc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: HQIACZUVSXRGGU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.17, ALogP 4.14, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): O=C(Nc1nc2c(Cl)ncnc2s1)c1ccccc1
InChIKey: UMGRVNKOCAXERC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 290.74, ALogP 2.99, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): c1ccc(Nc2nc3c(N4CCOCC4)ncnc3s2)cc1
InChIKey: FJTULRDAZPXBDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.39, ALogP 2.67, HBA 7, HBD 1, PSA 63.17, QED 0.8
Compound (SMILES): c1ccc(Nc2nc3c(N4CCCCC4)ncnc3s2)cc1
InChIKey: JXYSIRCOMXVPIJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.41, ALogP 3.82, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): CCN(CC)c1ncnc2sc(Nc3ccccc3)nc12
InChIKey: FDONJOSUHNVAFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.4, ALogP 3.68, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): CN(C)c1ncnc2sc(Nc3ccccc3)nc12
InChIKey: FWAWUUVYNDMIAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.35, ALogP 2.9, HBA 6, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): CN1CCN(c2ncnc3sc(Nc4ccccc4)nc23)CC1
InChIKey: VSBQTUMBNUNEDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.43, ALogP 2.58, HBA 7, HBD 1, PSA 57.18, QED 0.8
Compound (SMILES): c1ccc(Nc2nc3c(N4CCNCC4)ncnc3s2)cc1
InChIKey: UIOXTFHJUQBRAP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.4, ALogP 2.24, HBA 7, HBD 2, PSA 65.97, QED 0.77
Compound (SMILES): CCN1CCN(c2ncnc3sc(Nc4ccccc4)nc23)CC1
InChIKey: VUMXVAVTACGLEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.46, ALogP 2.97, HBA 7, HBD 1, PSA 57.18, QED 0.79
Compound (SMILES): c1ccc(Nc2nc3c(N4CCC(N5CCCCC5)CC4)ncnc3s2)cc1
InChIKey: UZSKMXVNIIITKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.55, ALogP 4.28, HBA 7, HBD 1, PSA 57.18, QED 0.71
Compound (SMILES): Clc1ccc(Nc2nc3c(N4CCOCC4)ncnc3s2)cc1
InChIKey: WYBMDGVKXNQXJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 347.83, ALogP 3.32, HBA 7, HBD 1, PSA 63.17, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nc3c(N4CCCCC4)ncnc3s2)cc1
InChIKey: LRXPBLSCEQOYMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 345.86, ALogP 4.47, HBA 6, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): CCN(CC)c1ncnc2sc(Nc3ccc(Cl)cc3)nc12
InChIKey: LCWHOXGVDBIAJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 333.85, ALogP 4.33, HBA 6, HBD 1, PSA 53.94, QED 0.75
Compound (SMILES): CN(C)c1ncnc2sc(Nc3ccc(Cl)cc3)nc12
InChIKey: DXAMNLXTQXWCLJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.79, ALogP 3.55, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: DPTJZCWSTSZTFW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.98, ALogP 6.11, HBA 7, HBD 2, PSA 88, QED 0.2
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIKey: ICVVXTDMPDJJEV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.31, ALogP 4.83, HBA 7, HBD 2, PSA 88, QED 0.34
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)c1cccc2ccccc12
InChIKey: UCPBLSHCPJHPDF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.47, ALogP 7.72, HBA 7, HBD 2, PSA 88, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)cs2)n1)C(=O)O
InChIKey: YJPASFGBZHPHCG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 463.03, ALogP 6.51, HBA 7, HBD 2, PSA 88, QED 0.15
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C)cc3)cs2)n1)C(=O)O
InChIKey: PJVMDPJTOXZKKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 477.06, ALogP 6.82, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)cs2)n1)C(=O)O
InChIKey: JJSVZPDYZGXUSG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 541.92, ALogP 7.28, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1
InChIKey: GMYAFDWQODYJNI-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 648.15, ALogP 2.76, HBA 8, HBD 2, PSA 128.36, QED 0.38
Compound (SMILES): CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1
InChIKey: PVTLJXXAPWJMAT-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 620.56, ALogP 2.56, HBA 7, HBD 2, PSA 119.13, QED 0.47
Compound (SMILES): Cc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1
InChIKey: PTXJXFPWGGWVTB-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.12, ALogP 0.92, HBA 8, HBD 2, PSA 128.36, QED 0.47