lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GFHYZPMZHCOIER-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.07, ALogP 7.05, HBA 3, HBD 3, PSA 69.81, QED 0.16
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12
InChIKey: WRZLBZPGOSUCKT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.01, ALogP 6.26, HBA 3, HBD 3, PSA 69.81, QED 0.27
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12
InChIKey: BNYZFCXUCLRASW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.04, ALogP 6.65, HBA 3, HBD 3, PSA 69.81, QED 0.24
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12
InChIKey: FAYCJMALFQZDBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.06, ALogP 7.04, HBA 3, HBD 3, PSA 69.81, QED 0.21
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1c[nH]c2ccccc12
InChIKey: NTWXQLUPCDPUOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 503.09, ALogP 7.43, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)NCCO
InChIKey: HOPYBJSZIHJCOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 421.62, ALogP 5.51, HBA 4, HBD 3, PSA 78.79, QED 0.26
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)NC1CC1
InChIKey: BHJRHOCTESKVMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.63, ALogP 6.68, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: NFWZCWJFWPWUFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCC(=O)NC2CC2)c1
InChIKey: HBILZCDAOBDBDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 333.47, ALogP 4.34, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)Nc1ccc(O)cc1
InChIKey: SBZUBYZOOZUSIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 469.67, ALogP 7.75, HBA 4, HBD 3, PSA 78.79, QED 0.15
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FEAVRTOEDVZKCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 581.99, ALogP 7.73, HBA 3, HBD 3, PSA 69.81, QED 0.16
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: DRWQZEYHAAXGEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.6, ALogP 5.12, HBA 4, HBD 3, PSA 78.79, QED 0.3
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: XFHZHCKWTBGPFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.61, ALogP 6.29, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CCCCCCc1ccc(O)cc1OCCCCCCCCCCCCCCCC(=O)NC1CC1
InChIKey: RMFDZJAPAYUPPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.77, ALogP 8.63, HBA 3, HBD 2, PSA 58.56, QED 0.15
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: WIIKLWSNLFQLLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)Nc2ccc(O)cc2)c1
InChIKey: GQUAMONQHZIZKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.64, ALogP 7.36, HBA 4, HBD 3, PSA 78.79, QED 0.17
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: HQVHOQAKMCMIIM-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XXQFKMLSSFZKTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 517.12, ALogP 7.36, HBA 3, HBD 3, PSA 69.81, QED 0.17
Compound (SMILES): Cn1cc(C(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c2ccccc21
InChIKey: XLZKWRHITDAXOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.09, ALogP 7.05, HBA 4, HBD 2, PSA 58.95, QED 0.23
Compound (SMILES): O=C(NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1n[nH]c2ccccc12
InChIKey: XYRVXZVCEIJZMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.05, ALogP 6.44, HBA 4, HBD 3, PSA 82.7, QED 0.22
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YYNNNHICPRTURU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.62, ALogP 5.93, HBA 3, HBD 3, PSA 69.81, QED 0.26
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: MZIDLDQPPBIKHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): O=C(CCOc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: IXWRDMDQHRVXPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 505.06, ALogP 6.42, HBA 4, HBD 3, PSA 79.04, QED 0.21
Compound (SMILES): O=C(CCOc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XQNXEBIMAZOJIM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.09, ALogP 6.81, HBA 4, HBD 3, PSA 79.04, QED 0.18
Compound (SMILES): O=C(CCCCCCCCCCOc1cccc(O)c1)NC1CC1
InChIKey: CQJXAIXGVLDTKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 333.47, ALogP 4.56, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: CPLGYLJHIKGTTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of AchE in bovine erythrocytes
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FHBDDQZHQPRYJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE-induced amyloid beta aggregation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 517.12, ALogP 7.36, HBA 3, HBD 3, PSA 69.81, QED 0.17
Compound (SMILES): O=C(CCOc1c[nH]c2ccccc12)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QAGXISPTVQTZFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 533.12, ALogP 7.2, HBA 4, HBD 3, PSA 79.04, QED 0.16
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: CANCFHBYJYSQSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 531.14, ALogP 7.75, HBA 3, HBD 3, PSA 69.81, QED 0.15
Compound (SMILES): O=C(CCCCCCCCCCCCCCCOc1cccc(O)c1)Nc1ccc(O)cc1
InChIKey: LBMZOGXFQCYTOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 455.64, ALogP 7.58, HBA 4, HBD 3, PSA 78.79, QED 0.16
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCCc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: TUUYZMNXDBPOHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 530.16, ALogP 8.27, HBA 2, HBD 2, PSA 57.78, QED 0.17
Compound (SMILES): CCCCCCc1ccc(OCCCCCC(=O)NC2CC2)cc1O
InChIKey: GAGMEEQOOSHHJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 347.5, ALogP 4.73, HBA 3, HBD 2, PSA 58.56, QED 0.51
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)NCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IBMAZESEFQSFBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 524.75, ALogP 7.88, HBA 3, HBD 3, PSA 69.81, QED 0.14
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NCCO)cc1O
InChIKey: RBYBXIHVTQUTHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.62, ALogP 5.51, HBA 4, HBD 3, PSA 78.79, QED 0.26
Compound (SMILES): CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YIFIESCJSCAHBP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 497.69, ALogP 5.47, HBA 4, HBD 3, PSA 73.05, QED 0.23
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)NC2CC2)cc1O
InChIKey: VBVLZYYLRYTLLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in COS cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.63, ALogP 6.68, HBA 3, HBD 2, PSA 58.56, QED 0.26
Compound (SMILES): CCCCCCc1ccc(OCCCCCCCCCCC(=O)Nc2ccc(O)cc2)cc1O
InChIKey: LNPOACXYFVTNSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH assessed as [14C]anandamide hydrolysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.67, ALogP 7.75, HBA 4, HBD 3, PSA 78.79, QED 0.15
Compound (SMILES): CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ZNDUXFVNQAAWFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 532.13, ALogP 6.12, HBA 4, HBD 3, PSA 73.05, QED 0.19
Compound (SMILES): CCCn1c(N)nc2ccccc21
InChIKey: MGKUHRRJQCKXOW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 175.23, ALogP 2.03, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): O=c1c([C@H](c2ccc(Br)cc2)n2ccnc2)coc2ccccc12
InChIKey: CRDMIHRISHLNPC-SFHVURJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.23, ALogP 4.39, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): N#Cc1ccc([C@H](c2coc3ccccc3c2=O)n2ccnc2)cc1
InChIKey: ZYDFLNTVLZWITD-LJQANCHMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.34, ALogP 3.5, HBA 5, HBD 0, PSA 71.82, QED 0.58
Compound (SMILES): Cl.N[C@@H]1C2CCC1[C@@H](c1ccc(Cl)nc1)C2
InChIKey: YZJIECALXLTNCG-BPTQXMDWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125]iodoMLA from alpha-7 nAChR
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 222.72, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1
InChIKey: HPJKCIUCZWXJDR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to estrone by liquid scintillation counting in presence of NADPH
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2ccnn2)cc1
InChIKey: GIMAXNWIBCVIQO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 285.31, ALogP 2.66, HBA 5, HBD 0, PSA 78.29, QED 0.74
Compound (SMILES): Cl.Clc1ccc([C@H]2CC3CCC2[C@H]3NCc2ccccc2)cn1
InChIKey: PGMOPMSLFHJZGQ-RBVDIROQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125]iodoMLA from alpha-7 nAChR
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 312.84, ALogP 4.41, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cl.Clc1ccc([C@H]2CC3CCC2[C@@H]3NCc2ccccc2)cn1
InChIKey: PGMOPMSLFHJZGQ-INPIPGCJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125]iodoMLA from alpha-7 nAChR
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 312.84, ALogP 4.41, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Clc1cccc(C(c2ccc3[nH]cnc3c2)n2ccnc2)c1
InChIKey: UGFHIPBXIWJXNA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 308.77, ALogP 4.05, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): Cn1nnc2ccc([C@H](c3ccc(Cl)cc3)n3cncn3)cc21
InChIKey: XLMPPFTZALNBFS-INIZCTEOSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS activity (unknown origin) expressed in JEG-3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.77, ALogP 2.85, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCc1cc(Cl)ccc1-2
InChIKey: GBGCKWMSERCOAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.81, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: NCXBPZJQQSNIRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 8.18 nM (pChEMBL 8.09000015258789)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): O=C(NN1CCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: KWQJLQKBGULBOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 475.81, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(NN1CCCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: REFKOFQJNBBJBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 503.86, ALogP 6.51, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: ADAVAHIZKNKQSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]-CP55,940 from CB1 receptor in mouse whole brain membranes after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 488.85, ALogP 7.05, HBA 3, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: BWHUBPUDNYRPGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 482.8, ALogP 7.24, HBA 3, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: FUJOOFPRNSDVMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.24, ALogP 7.89, HBA 3, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIKey: UPIOLXNWOLQQSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 551.69, ALogP 8.55, HBA 3, HBD 1, PSA 46.92, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: IQLQNNIZPSPERD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1 receptor by [35S]GTP-gamma-S binding stimulation assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.71, ALogP 6.56, HBA 1, HBD 2, PSA 41.13, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCc2cc(Cl)ccc2-3)cc1
InChIKey: ADAPNBZDCCCWBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 496.83, ALogP 7.55, HBA 3, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCc2cc(Cl)ccc2-3)cc1
InChIKey: IXUMIDLZWMKIPM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 512.82, ALogP 7.25, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: OCTCUNGVDUMZHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1 receptor by [35S]GTP-gamma-S binding stimulation assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.16, ALogP 6.67, HBA 1, HBD 2, PSA 41.13, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: SLQRVPXFPHDCHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1 receptor by [35S]GTP-gamma-S binding stimulation assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 494.61, ALogP 6.78, HBA 1, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1c(Cl)cccc1-2
InChIKey: CNFNNKXYJJHGKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1ccc(Cl)cc1-2
InChIKey: RMJJGVJZNVHSRS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.83, ALogP 6.12, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: JDNLJOVGVMXDOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1 receptor by [35S]GTP-gamma-S binding stimulation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.07, ALogP 6.89, HBA 1, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Br)ccc1-2
InChIKey: NQWIPSXGRNSXMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 534.29, ALogP 6.23, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)CCCc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: GXCMCTYESCNCKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 469.42, ALogP 5.77, HBA 4, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: FIVQYIXYOHOMEF-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.44, ALogP 1.61, HBA 8, HBD 5, PSA 194.66, QED 0.31
Compound (SMILES): Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: LICPJBQGYLPBOC-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)CCCc1c(C(=O)NN3CCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: AGUIPKPCEPDNQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in CD1 mouse spleen
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.39, ALogP 5.38, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1ccccc1-2
InChIKey: QOVHZRLVLYCCSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP-55940 from CB1 receptor in CD1 mouse brain
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 455.39, ALogP 5.47, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: HGWFFLZCBHWTEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1 receptor by [35S]GTP-gamma-S binding stimulation assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 510.68, ALogP 6.94, HBA 1, HBD 2, PSA 24.06, QED 0.37
Compound (SMILES): O=c1c([C@@H](c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12
InChIKey: GQUCRMYPRQVAIK-GOSISDBHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 347.33, ALogP 3.54, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): O=C(c1ccccc1)c1ccc(Cn2ccnc2)cc1
InChIKey: JMMLCWOBZGXIRR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.31, ALogP 3.16, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC1(c2cccc(Cl)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: KOADPFCSOUEJBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.81, ALogP 5.01, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): CCC1(c2cccc(I)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: YUEDDVRGRFFUOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.26, ALogP 4.96, HBA 3, HBD 0, PSA 31.23, QED 0.54
Compound (SMILES): CCOc1cccc(C2(CC)Oc3ccccc3-n3cccc3C2=O)c1
InChIKey: RBEKIGIBHFBJFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 347.41, ALogP 4.76, HBA 4, HBD 0, PSA 40.46, QED 0.68
Compound (SMILES): CCC1(c2cccc(N)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VRVHEQNWLBEUTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.38, ALogP 3.94, HBA 4, HBD 1, PSA 57.25, QED 0.73
Compound (SMILES): CCC1(c2ccc(I)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: BYQZTVBGDBOEAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 429.26, ALogP 4.96, HBA 3, HBD 0, PSA 31.23, QED 0.54
Compound (SMILES): CNc1ccc(-c2cc(=O)c3cc(I)ccc3o2)cc1
InChIKey: QIZWRTNISFPGTO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-42) protein aggregates
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.18, ALogP 4.11, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3cc(I)ccc3o2)cc1
InChIKey: MVKVWWKDDYBNOJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-42) protein aggregates
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 391.21, ALogP 4.13, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(I)ccc3o2)cc1
InChIKey: BYDBCAPACOXVEH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-42) protein aggregates
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.17, ALogP 4.07, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): CCC1(c2cccc(COc3ccccc3)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: HSVDJKGAHNIJBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 0, PSA 40.46, QED 0.41
Compound (SMILES): C=C(C)CCOCc1ccc(C2(CC)Oc3ccccc3-n3cccc3C2=O)cc1
InChIKey: DUVFPCXHKKBYNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 401.51, ALogP 5.84, HBA 4, HBD 0, PSA 40.46, QED 0.37
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(I)cc12
InChIKey: IFAJNNUYROKKPW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-42) protein aggregates
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 364.14, ALogP 3.77, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-]
InChIKey: JADVWWSKYZXRGX-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]6-iodo-4'-dimethyaminofl avone from beta amyloid (1-40) protein aggregates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): CCC1(c2ccc(COc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VPJVIMRYVJNTLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.49, ALogP 5.94, HBA 4, HBD 0, PSA 40.46, QED 0.41
Compound (SMILES): CCC1(c2ccc(CNc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: JNJMKXNEZVZYHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.5, ALogP 5.97, HBA 4, HBD 1, PSA 43.26, QED 0.44
Compound (SMILES): CCC1(c2ccc(COc3ccccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: BFPHQLQGXWTHSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: TWHRAFICIVSMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 443.93, ALogP 6.59, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): CCC1(c2ccc(COc3ccccc3C(C)=O)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: XBKNQCODYLEAAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.52, ALogP 6.14, HBA 5, HBD 0, PSA 57.53, QED 0.33
Compound (SMILES): CCC1(c2ccc(CNc3cccc(F)c3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: IBPBIJYTXQTRFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.49, ALogP 6.11, HBA 4, HBD 1, PSA 43.26, QED 0.42
Compound (SMILES): CCC1(c2ccc(COc3cccnc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: FLQQONTUUBUFGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.47, ALogP 5.33, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): CCC1(c2ccc(Cn3ccsc3=N)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NZHCULGQZLNYML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.52, ALogP 4.75, HBA 6, HBD 1, PSA 60.01, QED 0.52
Compound (SMILES): CCC1(c2ccc(CCc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: YCAYBIHPNVWLEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT V106A mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 6.14, HBA 3, HBD 0, PSA 31.23, QED 0.4
Compound (SMILES): CCC1(c2cccc(Cl)c2)Cc2ccccc2-n2cccc2C1=O
InChIKey: BBHRXLPMHTVRTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT K103N mutant
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.83, ALogP 5.22, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: XPOQHMRABVBWPR-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity towards wild type HIV-1 reverse transcriptase (as per ref 10 in the article)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 315.68, ALogP 4.07, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: LLAPFSUYQVWFDD-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.47, ALogP 1.63, HBA 8, HBD 6, PSA 197.31, QED 0.3
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)[nH]c2nc(N)[nH]c(=O)c12
InChIKey: DGRMTNYOVDPDTP-NSHDSACASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.46, ALogP 1.34, HBA 7, HBD 6, PSA 191.26, QED 0.3
Compound (SMILES): CCC(CC)[C@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
InChIKey: SNFYYXUGUBUECJ-HXUWFJFHSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.52, ALogP 5.66, HBA 6, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): COc1ccc(CCNc2c(C(=O)OC(C)C)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: JLAFLFSIZKEYGK-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 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.01, ALogP 5.64, HBA 7, HBD 1, PSA 78.27, QED 0.23
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1Cl
InChIKey: PPMWRRMPIHGEFC-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 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.43, ALogP 6.28, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1cccc(Cl)c1
InChIKey: MCFKQWMZMTUIAE-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 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 497.43, ALogP 6.28, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(Cl)cc1
InChIKey: XHZPZEQUPBCDRQ-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 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.43, ALogP 6.28, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: QPNRQPDROCNGIE-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 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.84, ALogP 3.77, HBA 6, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): CCCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: AVLJGOPRUJRUPH-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 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 412.92, ALogP 4.94, HBA 6, HBD 1, PSA 69.04, QED 0.31
Compound (SMILES): CCCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCC
InChIKey: FLWKAIOMXDXDCR-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 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 414.94, ALogP 5.19, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): CCCNc1c(C(=O)OC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: VJKTUFLYYTYXAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from adenosine A2A receptor in bovine cerebral cortical membranes
Measurement: Ki = 7671 nM (pChEMBL 5.119999885559082)
Descriptors: MW 372.86, ALogP 4.02, HBA 6, HBD 1, PSA 69.04, QED 0.5
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: MPVRWJXREOGINS-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 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.87, ALogP 3.8, HBA 6, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): CCCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: DJYYXGWVMNJOFS-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 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.95, ALogP 4.97, HBA 6, HBD 0, PSA 60.25, QED 0.29
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCc1ccccc1
InChIKey: JPKVNXGYCSFLGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from adenosine A2A receptor in bovine cerebral cortical membranes
Measurement: Ki = 7574 nM (pChEMBL 5.119999885559082)
Descriptors: MW 420.9, ALogP 4.81, HBA 6, HBD 1, PSA 69.04, QED 0.34
Compound (SMILES): CCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIKey: UDDYZKUDMQCGFA-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 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.92, ALogP 4.94, HBA 6, HBD 1, PSA 69.04, QED 0.42
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: ZMUFGWSRGANJQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from adenosine A2A receptor in bovine cerebral cortical membranes
Measurement: Ki = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 434.93, ALogP 4.85, HBA 6, HBD 1, PSA 69.04, QED 0.32
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(C)cc1
InChIKey: FFQHLGNJCHWFAD-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 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 448.95, ALogP 5.16, HBA 6, HBD 1, PSA 69.04, QED 0.3
Compound (SMILES): CCCNc1c(C(=O)OC(C)CC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: JXEQVCFVYFMHLC-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 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.94, ALogP 5.19, HBA 6, HBD 1, PSA 69.04, QED 0.39
Compound (SMILES): CCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: UTISTWYMOBJQNI-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 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 477.01, ALogP 6.02, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): COC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIKey: IAZBIUQSFXFAEW-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 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.95, ALogP 4.86, HBA 7, HBD 1, PSA 78.27, QED 0.28
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(C)cc1
InChIKey: RIRXINSSSSGINV-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 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.98, ALogP 5.55, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): CCCNc1c(C(=O)OCC2CC2)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: XZENHENQIZXPLF-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 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 412.92, ALogP 4.8, HBA 6, HBD 1, PSA 69.04, QED 0.4
Compound (SMILES): O=C(OCC1CC1)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1
InChIKey: RSFJTXQCOHGQNZ-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 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.99, ALogP 5.63, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(OC)cc1
InChIKey: NCFMXHDEOVEFEX-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 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.98, ALogP 5.25, HBA 7, HBD 1, PSA 78.27, QED 0.25
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1F
InChIKey: PRMUEXGELGWCFE-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 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.94, ALogP 5.38, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): Cc1ccc(CCNc2c(C(=O)OCC3CC3)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: IWQXSZVGOYWAGJ-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 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.02, ALogP 5.94, HBA 6, HBD 1, PSA 69.04, QED 0.22
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1cccc(F)c1
InChIKey: ANTKSEOWKXCTTM-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 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 466.94, ALogP 5.38, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccc(F)cc1
InChIKey: SMFUZLCKIPKAPL-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 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.94, ALogP 5.38, HBA 6, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1ccccc1Cl
InChIKey: GOWNIRTVZHTGTN-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 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NCCc1cccc(Cl)c1
InChIKey: MHBNNSFFNAXGRR-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 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.4, ALogP 5.9, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): C=CC(=O)/C=C/c1ccccc1Cl
InChIKey: DIYSCNLXRVKMMK-BQYQJAHWSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase after 5 mins pre-incubation with NADPH in presence of 100 uM TS2 substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 192.65, ALogP 3.11, HBA 1, HBD 0, PSA 17.07, QED 0.67