lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: NIBPOBGOGLVDMA-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 300.37, ALogP 1.92, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(N3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: QUFKDMKRCKTXPY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.47, ALogP 1.76, HBA 8, HBD 2, PSA 106.99, QED 0.71
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(C3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: FIEMEGHBBJADPG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.48, ALogP 2.82, HBA 7, HBD 2, PSA 103.75, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(N3CCS(=O)(=O)CC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: YUYFNYPOTZWGKF-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 433.54, ALogP 1.16, HBA 9, HBD 2, PSA 131.9, QED 0.63
Compound (SMILES): CC(C)[C@@H](C)n1cc(-c2cc(C(C)(C)O)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: MUDVASGRHKWSTJ-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 358.45, ALogP 2.15, HBA 7, HBD 3, PSA 114.75, QED 0.66
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: RJTCPQUWULEEAK-GEWUYGHSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.56, ALogP 3.43, HBA 6, HBD 3, PSA 96.25, QED 0.39
Compound (SMILES): O=C(Cn1ncccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URLFNGRPGJRFPI-YZUZCNPQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cnccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URTFFBLBZSMIET-YZUZCNPQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cccnc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: NLXXAPYWQLPUAG-QZNHQXDQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): Cl.NOCc1ccc(F)cc1
InChIKey: YZNDOVGYWWHJBB-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 141.15, ALogP 1.22, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): Cl.NOCc1cccc(F)c1
InChIKey: OSOKLAPGVHYYPY-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 141.15, ALogP 1.22, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): Cl.NOCc1ccc(Cl)cc1
InChIKey: VIFDVZZLHVXUHV-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): COc1cccc(CON)c1.Cl
InChIKey: DNGAZMVOQCQJIG-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 153.18, ALogP 1.09, HBA 3, HBD 1, PSA 44.48, QED 0.66
Compound (SMILES): Cl.NOCc1ccc(-c2ccccc2)cc1
InChIKey: DSBWIXKKLSGJFJ-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 199.25, ALogP 2.74, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): COc1ccc(CON)cc1.Cl
InChIKey: DHEZQYZJFCIQQA-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 153.18, ALogP 1.09, HBA 3, HBD 1, PSA 44.48, QED 0.66
Compound (SMILES): Cl.NOCc1ccc(F)cc1F
InChIKey: XHNNRJZCIGYOOW-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 159.13, ALogP 1.36, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)SC3=S)cc2)CC1
InChIKey: IPXRZZWLNNGCCT-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 590.73, ALogP 5.81, HBA 9, HBD 0, PSA 88.39, QED 0.1
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(N)cc5)cc4)SC3=S)cc2)CC1
InChIKey: AEOLEJJNIKDERV-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 560.75, ALogP 5.48, HBA 8, HBD 1, PSA 71.27, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1
InChIKey: SFPDRNYPUILMPY-SWKFRHMKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 602.78, ALogP 5.86, HBA 8, HBD 1, PSA 74.35, QED 0.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(NS(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: PKBQASYHKROUFI-IADYIPOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 638.84, ALogP 5.27, HBA 9, HBD 1, PSA 91.42, QED 0.17
Compound (SMILES): Cc1ccccc1CNC(=O)c1nc(N)nc2c(F)cccc12
InChIKey: IORIPXRYROCUAR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 310.33, ALogP 2.59, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Nc1nc(C(=O)NCCc2ccccn2)c2cccc(F)c2n1
InChIKey: OWTHFOIINWQHDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 311.32, ALogP 1.72, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Nc1nc(C(=O)NCCc2ccccc2)c2cccc(F)c2n1
InChIKey: LIVASSWTJBJKEA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 310.33, ALogP 2.32, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc2cccnc12
InChIKey: SBXPUBIKBOERFX-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 361.38, ALogP 3.39, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc2cccnc12
InChIKey: SBXPUBIKBOERFX-NSHDSACASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.38, ALogP 3.39, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3ccccc23)c2cccc(F)c2n1
InChIKey: MWGFLSPTHRLSKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.37, ALogP 3.43, HBA 4, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2NCCC3)c2cccc(F)c2n1
InChIKey: QNAZZEIEVRORQM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 351.39, ALogP 2.64, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2OCCO3)c2cccc(F)c2n1
InChIKey: CHARXOGFUOHHIQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.34, ALogP 2.05, HBA 6, HBD 2, PSA 99.36, QED 0.75
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2OCCN3)c2cccc(F)c2n1
InChIKey: DGCHPJZKYSTJRK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 353.36, ALogP 2.09, HBA 6, HBD 3, PSA 102.16, QED 0.67
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3[nH]cnc23)c2cccc(F)c2n1
InChIKey: VYLSCEYEEGPBTA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 336.33, ALogP 2.16, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): CCn1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc21
InChIKey: LMHRKKARHMUHMN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.38, ALogP 2.65, HBA 6, HBD 2, PSA 98.72, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cc[nH]c23)c2cccc(F)c2n1
InChIKey: KZRLBTMBHBDMRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.34, ALogP 2.76, HBA 4, HBD 3, PSA 96.69, QED 0.54
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2C(=O)NC3)c2cccc(F)c2n1
InChIKey: FIBSWIHKNWCKJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 351.34, ALogP 1.52, HBA 5, HBD 3, PSA 110, QED 0.66
Compound (SMILES): Nc1nc(C(=O)NCc2ccnc3ccccc23)c2cccc(F)c2n1
InChIKey: BQHGWRPXRSWRDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cncc3ccccc23)c2cccc(F)c2n1
InChIKey: RQZUYDYUBHXPNR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2nccc3ccccc23)c2cccc(F)c2n1
InChIKey: GPVIWBXVHNPRED-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2ccc3ccccc3n2)c2cccc(F)c2n1
InChIKey: LADJNJVHQNUVQZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): COc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12
InChIKey: VJONUBCNSKUVKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 377.38, ALogP 2.84, HBA 6, HBD 2, PSA 103.02, QED 0.57
Compound (SMILES): CCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12
InChIKey: IXOYUGLITMOWAV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.41, ALogP 3.23, HBA 6, HBD 2, PSA 103.02, QED 0.54
Compound (SMILES): CCCCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12
InChIKey: MLMXORBEZPDELJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 419.46, ALogP 4.01, HBA 6, HBD 2, PSA 103.02, QED 0.44
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c(C(=O)N4CCN(c5ccccc5)CC4)ccnc23)c2cccc(F)c2n1
InChIKey: HXAXJWAXDGSVLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 6003 nM (pChEMBL 5.21999979019165)
Descriptors: MW 535.58, ALogP 3.79, HBA 7, HBD 2, PSA 117.34, QED 0.35
Compound (SMILES): CN(CCCc1ccccn1)C(=O)c1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc2c1
InChIKey: XFDPYXCMDIVHGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 523.57, ALogP 3.93, HBA 7, HBD 2, PSA 126.99, QED 0.32
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cc(C(=O)NCCCCCc4ccccc4)cnc23)c2cccc(F)c2n1
InChIKey: UVHNHXMAXCQYMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 536.61, ALogP 4.97, HBA 6, HBD 3, PSA 122.89, QED 0.22
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCCc5ccccc54)cnc23)c2cccc(F)c2n1
InChIKey: WKZDIXJLBNRISL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.54, ALogP 4.42, HBA 6, HBD 2, PSA 114.1, QED 0.37
Compound (SMILES): COCCOc1ccc(N2CCN(C(=O)c3cnc4c(CNC(=O)c5nc(N)nc6c(F)cccc56)cccc4c3)CC2)cc1
InChIKey: XPGISRLOZOMIJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 609.66, ALogP 3.82, HBA 9, HBD 2, PSA 135.8, QED 0.24
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCN(c5ccccn5)CC4)cnc23)c2cccc(F)c2n1
InChIKey: WLYOQVKDDTUQHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 536.57, ALogP 3.19, HBA 8, HBD 2, PSA 130.23, QED 0.35
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)c1O
InChIKey: LJSAOZBYSGZILH-FNTLCPBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 210.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 627.72, ALogP 7.02, HBA 8, HBD 3, PSA 117.54, QED 0.06
Compound (SMILES): O=c1ccc2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: BOXHJLTYYUXRSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 378.47, ALogP 3.43, HBA 5, HBD 1, PSA 54.71, QED 0.5
Compound (SMILES): O=c1ccc2ccc(OCCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: HXYMYZXCUHALCL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 11710 nM (pChEMBL 4.929999828338623)
Descriptors: MW 392.5, ALogP 3.82, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): O=c1ccc2ccc(OCCNCCC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: OLXGWSKUULDSEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.53, ALogP 4.06, HBA 5, HBD 1, PSA 54.71, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: VCCISXVIIKLUNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 392.5, ALogP 3.73, HBA 5, HBD 1, PSA 54.71, QED 0.49
Compound (SMILES): O=c1cc(Cl)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: XATVGNRTOUJFHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.92, ALogP 4.08, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): COc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: LQNPMZWHOLIOEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.5, ALogP 3.43, HBA 6, HBD 1, PSA 63.94, QED 0.46
Compound (SMILES): CCOc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: GKYZWZKQBZYQOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.53, ALogP 3.82, HBA 6, HBD 1, PSA 63.94, QED 0.42
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: FDDWWWOIEISVTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.47, ALogP 4.44, HBA 5, HBD 1, PSA 54.71, QED 0.43
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: KOAOVWXOZSDQBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 454.57, ALogP 5.09, HBA 5, HBD 1, PSA 54.71, QED 0.3
Compound (SMILES): Cc1cc2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2oc1=O
InChIKey: JURRMYXCDPPYMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.5, ALogP 3.73, HBA 5, HBD 1, PSA 54.71, QED 0.49
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(C5CCCC5)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: DWPRSACCVVRJDS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Competitive inhibition of human LDH1 in presence of NADH
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 589.67, ALogP 5.25, HBA 9, HBD 3, PSA 152.63, QED 0.22
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIKey: VGNKBVUEYVJVLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.43, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: FQJBOLIIHNNOAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.38, ALogP 4.29, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CC/C(=C\c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: BLLYPTCHZWPSSC-SDNWHVSQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.36, ALogP 4.51, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCC(Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C(=O)O
InChIKey: WWAQGIRDUYUBMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.38, ALogP 4.29, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CCOC(=O)C(C)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIKey: NECJZYLZAOCUBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.41, ALogP 4.38, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: DCCNWCBAKAPIQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.35, ALogP 3.9, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)OCC
InChIKey: PQHAVRUXNDRGCG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.46, ALogP 5.16, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: IQXVFJOGYQBIKG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.41, ALogP 4.68, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccccc1
InChIKey: FOQHPXVXFPHZJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.48, ALogP 5.52, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc(CC(C(=O)O)c2ccccc2)cc1
InChIKey: ZPUVXDSRTWJOJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.42, ALogP 5.05, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: MILRTCDQWFEEEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2OC(F)(F)F)cc1
InChIKey: SDTFUYCCBVQXCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 423.43, ALogP 4.65, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIKey: UILFXRVULPWIAC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.43, ALogP 3.89, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): C#Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIKey: HBTGAERHCAWPBD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Partial agonist activity at ERalpha in human MCF7:WS8 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 372.42, ALogP 5.63, HBA 3, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIKey: UDBMVVLTKJMPCJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Partial agonist activity at ERalpha in human MCF7:WS8 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 352.39, ALogP 5.91, HBA 4, HBD 2, PSA 49.69, QED 0.48
Compound (SMILES): Oc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(Cl)cc3)sc2c1
InChIKey: UMEQMTBKQWXBIM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Partial agonist activity at ERalpha in human MCF7:WS8 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.83, ALogP 6.86, HBA 3, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): O=C(Cn1ccccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: HSUZTUCBYOJAHK-SGIRGMQISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP 2.88, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)n1ncccc1=O
InChIKey: PBXGYXYBIGMVQD-KBABAZTHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.52, ALogP 2.84, HBA 6, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)n1ncccc1=O
InChIKey: KJQNVVRQSWUQHQ-WWTKIRLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.51, ALogP 2.23, HBA 7, HBD 3, PSA 109.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2cccc(=O)n21
InChIKey: OZXUSBILVIKYQB-GEMTWJNPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.55, ALogP 3.37, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC
InChIKey: ORRNXRYWGDUDOG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal 6His-tagged VEGFR-2 (unknown origin) using FL-Peptide 22 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.57, ALogP 4.59, HBA 6, HBD 3, PSA 101.58, QED 0.31
Compound (SMILES): CC1CCN(CCCCc2cccc3cc(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)ccc23)CC1
InChIKey: RTSYUWSEYYHQLC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 569.79, ALogP 7.2, HBA 5, HBD 0, PSA 53.09, QED 0.15
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)Nc1cnc(C(=O)NO)c(O)c1CO
InChIKey: TZBGXYAFPKLYRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase N155H mutant
Measurement: EC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 369.74, ALogP 1.37, HBA 6, HBD 5, PSA 131.78, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: FKJSPJLILXPUJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 619.82, ALogP 8.27, HBA 5, HBD 3, PSA 100.42, QED 0.18
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SOJZMBOWRWJKBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 686.92, ALogP 9, HBA 5, HBD 3, PSA 100.42, QED 0.16
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(F)c(C(F)(F)F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IRLSPFFMFJRFCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 636.92, ALogP 8.12, HBA 5, HBD 3, PSA 100.42, QED 0.17
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1
InChIKey: HWPGRFRXZNLZEX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P97926
Assay: Displacement of [Tyrosyl-2,6-3H]Oxytocin from recombinant mouse OTR expressed in CHO-K1 cells after 180 mins by liquid scintillation counting method
Measurement: Ki = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 581.68, ALogP 4.07, HBA 8, HBD 4, PSA 126.2, QED 0.28
Compound (SMILES): COc1cc(CN2CCN(C(=O)NCc3ccc(C(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3C)CC2)cc(OC)c1
InChIKey: GKUYUWKWQGAJPA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 609.73, ALogP 4.68, HBA 8, HBD 2, PSA 104.2, QED 0.31
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: XLKQPUKMAZZKTF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 3.41, HBA 8, HBD 3, PSA 97.1, QED 0.44
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: HRENYLUIHAWKOD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP 3.8, HBA 8, HBD 3, PSA 97.1, QED 0.4
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: UUHHPKDLEFNZAP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 4.19, HBA 8, HBD 3, PSA 97.1, QED 0.37
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: PBYCSFCOYVZDBM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki = 8349 nM (pChEMBL 5.079999923706055)
Descriptors: MW 532.69, ALogP 4.58, HBA 8, HBD 3, PSA 97.1, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(CCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: IGOVDAPJIXBKMU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 4.02, HBA 8, HBD 1, PSA 75.1, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: FWHCOVUYSHAHBM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 4.41, HBA 8, HBD 1, PSA 75.1, QED 0.39
Compound (SMILES): COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: JMDBRPIWAAFYSL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.72, ALogP 4.8, HBA 8, HBD 1, PSA 75.1, QED 0.35
Compound (SMILES): COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: DRWATOKSPFWENI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.74, ALogP 5.19, HBA 8, HBD 1, PSA 75.1, QED 0.31
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cn1
InChIKey: GBAPPNMHYKMULQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 233.27, ALogP 1.25, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): COc1cc2c(CCNC(C)=O)coc2cn1
InChIKey: ILPPWMMCKLSOPG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 234.25, ALogP 1.51, HBA 4, HBD 1, PSA 64.36, QED 0.87
Compound (SMILES): COc1ccc2occ(CCNC(C)=O)c2n1
InChIKey: LYZYGPCQJXQOQO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 234.25, ALogP 1.51, HBA 4, HBD 1, PSA 64.36, QED 0.87
Compound (SMILES): COc1ccc2oc(I)c(CCNC(C)=O)c2n1
InChIKey: NWBKUGRLWVNDFE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 360.15, ALogP 2.12, HBA 4, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(CCNC(C)=O)c2n1
InChIKey: LZQVDDXJOZFBFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 310.35, ALogP 3.18, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2oc(-c3ccc(F)cc3)c(CCNC(C)=O)c2n1
InChIKey: DBWMADAOVYOMFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 328.34, ALogP 3.32, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc2oc(-c3c(C)cccc3C)c(CCNC(C)=O)c2n1
InChIKey: LBONVZKKEXRKAB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.41, ALogP 3.8, HBA 4, HBD 1, PSA 64.36, QED 0.77